Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70308/Gau-25364.inp -scrdir=/home/scan-user-1/run/70308/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 25365. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3701740.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- cyano ammonium opt + freq ------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -0.3494 -0.54217 0. C 0.14061 0.15079 1.20025 H 1.21061 0.15076 1.20026 H -0.21603 1.15961 1.20024 C 0.14059 -1.9281 0. H -0.21609 -2.4325 -0.87365 H 1.21059 -1.92812 0. H -0.21608 -2.4325 0.87365 C -1.8194 -0.54215 0. H -2.17605 0.46666 0.00196 H -2.17607 -1.04485 -0.87463 H -2.17607 -1.04824 0.87267 C 0.14061 0.15079 -1.20025 H -0.2162 1.15954 -1.20035 H 1.21061 0.15095 -1.20015 H -0.2159 -0.35372 -2.0739 C -0.37275 -0.57515 2.45765 N -0.75498 -1.11565 3.39385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,5) 1.47 estimate D2E/DX2 ! ! R3 R(1,9) 1.47 estimate D2E/DX2 ! ! R4 R(1,13) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,17) 1.54 estimate D2E/DX2 ! ! R8 R(5,6) 1.07 estimate D2E/DX2 ! ! R9 R(5,7) 1.07 estimate D2E/DX2 ! ! R10 R(5,8) 1.07 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! R17 R(17,18) 1.1466 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A14 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A15 A(1,5,8) 109.4712 estimate D2E/DX2 ! ! A16 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A17 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A18 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A31 L(2,17,18,8,-1) 180.0 estimate D2E/DX2 ! ! A32 L(2,17,18,8,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 59.9989 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 179.9989 estimate D2E/DX2 ! ! D3 D(5,1,2,17) -60.0011 estimate D2E/DX2 ! ! D4 D(9,1,2,3) 179.9989 estimate D2E/DX2 ! ! D5 D(9,1,2,4) -60.0011 estimate D2E/DX2 ! ! D6 D(9,1,2,17) 59.9989 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -60.0011 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 59.9989 estimate D2E/DX2 ! ! D9 D(13,1,2,17) 179.9989 estimate D2E/DX2 ! ! D10 D(2,1,5,6) 179.9997 estimate D2E/DX2 ! ! D11 D(2,1,5,7) -60.0002 estimate D2E/DX2 ! ! D12 D(2,1,5,8) 59.9998 estimate D2E/DX2 ! ! D13 D(9,1,5,6) 59.9997 estimate D2E/DX2 ! ! D14 D(9,1,5,7) 179.9998 estimate D2E/DX2 ! ! D15 D(9,1,5,8) -60.0002 estimate D2E/DX2 ! ! D16 D(13,1,5,6) -60.0003 estimate D2E/DX2 ! ! D17 D(13,1,5,7) 59.9998 estimate D2E/DX2 ! ! D18 D(13,1,5,8) 179.9998 estimate D2E/DX2 ! ! D19 D(2,1,9,10) 59.8889 estimate D2E/DX2 ! ! D20 D(2,1,9,11) 179.8889 estimate D2E/DX2 ! ! D21 D(2,1,9,12) -60.1111 estimate D2E/DX2 ! ! D22 D(5,1,9,10) 179.8889 estimate D2E/DX2 ! ! D23 D(5,1,9,11) -60.1111 estimate D2E/DX2 ! ! D24 D(5,1,9,12) 59.8889 estimate D2E/DX2 ! ! D25 D(13,1,9,10) -60.1111 estimate D2E/DX2 ! ! D26 D(13,1,9,11) 59.8889 estimate D2E/DX2 ! ! D27 D(13,1,9,12) 179.8889 estimate D2E/DX2 ! ! D28 D(2,1,13,14) -60.0111 estimate D2E/DX2 ! ! D29 D(2,1,13,15) 59.9889 estimate D2E/DX2 ! ! D30 D(2,1,13,16) 179.9889 estimate D2E/DX2 ! ! D31 D(5,1,13,14) 179.9889 estimate D2E/DX2 ! ! D32 D(5,1,13,15) -60.0111 estimate D2E/DX2 ! ! D33 D(5,1,13,16) 59.9889 estimate D2E/DX2 ! ! D34 D(9,1,13,14) 59.9889 estimate D2E/DX2 ! ! D35 D(9,1,13,15) 179.9889 estimate D2E/DX2 ! ! D36 D(9,1,13,16) -60.0111 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 7 0 -0.349398 -0.542169 0.000000 2 6 0 0.140611 0.150790 1.200250 3 1 0 1.210611 0.150760 1.200259 4 1 0 -0.216028 1.159605 1.200240 5 6 0 0.140585 -1.928104 0.000000 6 1 0 -0.216092 -2.432503 -0.873649 7 1 0 1.210585 -1.928117 -0.000004 8 1 0 -0.216084 -2.432501 0.873653 9 6 0 -1.819398 -0.542150 0.000000 10 1 0 -2.176051 0.466658 0.001956 11 1 0 -2.176070 -1.044854 -0.874628 12 1 0 -2.176071 -1.048242 0.872672 13 6 0 0.140611 0.150790 -1.200250 14 1 0 -0.216203 1.159543 -1.200348 15 1 0 1.210611 0.150946 -1.200152 16 1 0 -0.215902 -0.353721 -2.073901 17 6 0 -0.372754 -0.575151 2.457655 18 7 0 -0.754977 -1.115646 3.393850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 C 1.470000 2.400500 2.628165 3.331921 0.000000 6 H 2.086719 3.331921 3.606913 4.147802 1.070000 7 H 2.086720 2.628176 2.400492 3.606916 1.070000 8 H 2.086720 2.628173 2.969069 3.606923 1.070000 9 C 1.470000 2.400500 3.331921 2.628183 2.400500 10 H 2.086720 2.627281 3.606273 2.399532 3.331920 11 H 2.086720 3.331920 4.147802 3.606450 2.629068 12 H 2.086720 2.629068 3.607566 2.970465 2.627281 13 C 1.470000 2.400500 2.628183 2.628165 2.400500 14 H 2.086720 2.628263 2.969235 2.400588 3.331921 15 H 2.086720 2.628085 2.400411 2.968935 2.628263 16 H 2.086720 3.331921 3.606878 3.606960 2.628085 17 C 2.457987 1.540000 2.148263 2.148263 2.852029 18 N 3.465774 2.686600 3.206113 3.206113 3.602824 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 2.628172 3.331921 2.628176 0.000000 10 H 3.607390 4.147802 3.606446 1.070000 0.000000 11 H 2.401476 3.607569 2.970454 1.070000 1.747303 12 H 2.967715 3.606270 2.399525 1.070000 1.747303 13 C 2.628176 2.628172 3.331921 2.400500 2.629068 14 H 3.606873 3.606965 4.147803 2.628085 2.401381 15 H 2.969224 2.400595 3.606983 3.331921 3.607523 16 H 2.400404 2.968946 3.606855 2.628264 2.970588 17 C 3.817314 3.221423 2.446090 2.852005 3.219892 18 N 4.498451 4.005220 2.894115 3.602791 4.003509 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.627281 3.331921 0.000000 14 H 2.967582 3.607327 1.070000 0.000000 15 H 3.606316 4.147802 1.070000 1.747303 0.000000 16 H 2.399621 3.606510 1.070000 1.747303 1.747303 17 C 3.817942 2.447027 3.764412 4.051500 4.051396 18 N 4.499380 2.894890 4.848886 5.154941 5.154866 16 17 18 16 H 0.000000 17 C 4.539674 0.000000 18 N 5.546840 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 7 0 0.669498 -0.008879 0.000000 2 6 0 -0.380041 1.020377 0.000000 3 1 0 -0.281521 1.630235 0.873652 4 1 0 -0.281521 1.630235 -0.873651 5 6 0 0.534164 -0.846706 1.200263 6 1 0 1.298111 -1.595895 1.200260 7 1 0 0.632699 -0.236836 2.073905 8 1 0 -0.426828 -1.317233 1.200284 9 6 0 0.534132 -0.846738 -1.200237 10 1 0 0.630709 -0.236581 -2.073896 11 1 0 1.299266 -1.594714 -1.201215 12 1 0 -0.426112 -1.318789 -1.199240 13 6 0 1.989736 0.637550 -0.000026 14 1 0 2.088319 1.247244 -0.873785 15 1 0 2.088193 1.247572 0.873518 16 1 0 2.753686 -0.111637 0.000169 17 6 0 -1.763148 0.343166 0.000000 18 7 0 -2.792934 -0.161048 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7800029 1.7964617 1.7871159 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 321.7257440452 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=85542266. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.381916905 A.U. after 13 cycles Convg = 0.4104D-08 -V/T = 2.0079 ********************************************************************** 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 -- -14.67139 -14.51191 -10.47406 -10.42512 -10.41829 Alpha occ. eigenvalues -- -10.41828 -10.40382 -1.24839 -1.08226 -0.97967 Alpha occ. eigenvalues -- -0.95788 -0.95542 -0.84068 -0.74998 -0.74120 Alpha occ. eigenvalues -- -0.73365 -0.67395 -0.66124 -0.62565 -0.61433 Alpha occ. eigenvalues -- -0.60820 -0.59893 -0.59874 -0.59556 -0.52386 Alpha occ. eigenvalues -- -0.51245 -0.50613 Alpha virt. eigenvalues -- -0.16904 -0.13377 -0.11829 -0.07690 -0.07282 Alpha virt. eigenvalues -- -0.06909 -0.05221 -0.03682 -0.03089 -0.02862 Alpha virt. eigenvalues -- -0.02753 -0.01975 -0.01338 0.01379 0.01807 Alpha virt. eigenvalues -- 0.03150 0.03159 0.04080 0.18089 0.27885 Alpha virt. eigenvalues -- 0.28052 0.29262 0.29691 0.34547 0.37976 Alpha virt. eigenvalues -- 0.38508 0.41630 0.44442 0.48753 0.50027 Alpha virt. eigenvalues -- 0.52470 0.52958 0.55477 0.58194 0.59102 Alpha virt. eigenvalues -- 0.60952 0.61978 0.63800 0.65181 0.67855 Alpha virt. eigenvalues -- 0.68441 0.68667 0.70164 0.71830 0.72759 Alpha virt. eigenvalues -- 0.73539 0.75674 0.78628 0.79250 0.80027 Alpha virt. eigenvalues -- 0.82012 0.82156 0.98993 1.02239 1.11752 Alpha virt. eigenvalues -- 1.26610 1.27046 1.27699 1.27912 1.30164 Alpha virt. eigenvalues -- 1.32764 1.35439 1.39083 1.45935 1.51413 Alpha virt. eigenvalues -- 1.57767 1.62935 1.63132 1.63818 1.64169 Alpha virt. eigenvalues -- 1.67615 1.69288 1.70118 1.71756 1.76197 Alpha virt. eigenvalues -- 1.78677 1.82422 1.83567 1.83866 1.84993 Alpha virt. eigenvalues -- 1.89516 1.89523 1.91277 1.91956 1.92238 Alpha virt. eigenvalues -- 1.94061 1.96014 1.97325 1.97569 2.08671 Alpha virt. eigenvalues -- 2.10094 2.11412 2.18266 2.22742 2.23539 Alpha virt. eigenvalues -- 2.32646 2.41786 2.44198 2.45776 2.46776 Alpha virt. eigenvalues -- 2.47999 2.50640 2.51207 2.53234 2.54498 Alpha virt. eigenvalues -- 2.62015 2.69209 2.69750 2.70856 2.76086 Alpha virt. eigenvalues -- 2.76153 2.80328 2.80339 2.84864 2.97256 Alpha virt. eigenvalues -- 3.03501 3.07891 3.08183 3.17867 3.22860 Alpha virt. eigenvalues -- 3.23382 3.25804 3.26108 3.27728 3.35541 Alpha virt. eigenvalues -- 3.37808 3.92848 4.01407 4.07095 4.33410 Alpha virt. eigenvalues -- 4.34304 4.34924 4.53909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.785106 0.234110 -0.031761 -0.031757 0.243719 -0.028942 2 C 0.234110 5.034001 0.391192 0.391188 -0.051083 0.004816 3 H -0.031761 0.391192 0.464522 -0.020996 -0.003583 -0.000037 4 H -0.031757 0.391188 -0.020996 0.464522 0.004388 -0.000195 5 C 0.243719 -0.051083 -0.003583 0.004388 4.963300 0.393483 6 H -0.028942 0.004816 -0.000037 -0.000195 0.393483 0.487958 7 H -0.031361 -0.001667 0.003396 0.000036 0.392304 -0.022945 8 H -0.029140 -0.007975 -0.000372 0.000157 0.391308 -0.020241 9 C 0.243695 -0.051063 0.004390 -0.003594 -0.050599 -0.003983 10 H -0.031362 -0.001659 0.000037 0.003399 0.004490 0.000056 11 H -0.028940 0.004815 -0.000195 -0.000036 -0.003992 0.003451 12 H -0.029139 -0.007967 0.000156 -0.000369 -0.003616 -0.000439 13 C 0.249235 -0.050895 -0.002601 -0.002597 -0.049599 -0.003516 14 H -0.030039 -0.003383 -0.000518 0.003497 0.004585 0.000057 15 H -0.030037 -0.003379 0.003499 -0.000519 -0.003652 -0.000522 16 H -0.028168 0.004239 -0.000031 -0.000031 -0.003753 0.003135 17 C -0.036877 0.262672 -0.026990 -0.026987 -0.009390 0.000235 18 N -0.000485 -0.065982 -0.000185 -0.000185 -0.002504 0.000039 7 8 9 10 11 12 1 N -0.031361 -0.029140 0.243695 -0.031362 -0.028940 -0.029139 2 C -0.001667 -0.007975 -0.051063 -0.001659 0.004815 -0.007967 3 H 0.003396 -0.000372 0.004390 0.000037 -0.000195 0.000156 4 H 0.000036 0.000157 -0.003594 0.003399 -0.000036 -0.000369 5 C 0.392304 0.391308 -0.050599 0.004490 -0.003992 -0.003616 6 H -0.022945 -0.020241 -0.003983 0.000056 0.003451 -0.000439 7 H 0.495872 -0.021909 0.004490 -0.000249 0.000055 0.000064 8 H -0.021909 0.464328 -0.003626 0.000063 -0.000434 0.002718 9 C 0.004490 -0.003626 4.963252 0.392309 0.393480 0.391323 10 H -0.000249 0.000063 0.392309 0.495858 -0.022943 -0.021909 11 H 0.000055 -0.000434 0.393480 -0.022943 0.487975 -0.020248 12 H 0.000064 0.002718 0.391323 -0.021909 -0.020248 0.464346 13 C -0.003357 0.004176 -0.049600 -0.003358 -0.003514 0.004176 14 H 0.000023 -0.000226 -0.003639 0.003393 -0.000526 0.000047 15 H 0.003398 0.000047 0.004584 0.000022 0.000058 -0.000226 16 H -0.000486 0.000015 -0.003764 -0.000483 0.003139 0.000015 17 C -0.001421 0.012640 -0.009371 -0.001430 0.000236 0.012612 18 N -0.000013 0.002836 -0.002498 -0.000013 0.000039 0.002829 13 14 15 16 17 18 1 N 0.249235 -0.030039 -0.030037 -0.028168 -0.036877 -0.000485 2 C -0.050895 -0.003383 -0.003379 0.004239 0.262672 -0.065982 3 H -0.002601 -0.000518 0.003499 -0.000031 -0.026990 -0.000185 4 H -0.002597 0.003497 -0.000519 -0.000031 -0.026987 -0.000185 5 C -0.049599 0.004585 -0.003652 -0.003753 -0.009390 -0.002504 6 H -0.003516 0.000057 -0.000522 0.003135 0.000235 0.000039 7 H -0.003357 0.000023 0.003398 -0.000486 -0.001421 -0.000013 8 H 0.004176 -0.000226 0.000047 0.000015 0.012640 0.002836 9 C -0.049600 -0.003639 0.004584 -0.003764 -0.009371 -0.002498 10 H -0.003358 0.003393 0.000022 -0.000483 -0.001430 -0.000013 11 H -0.003514 -0.000526 0.000058 0.003139 0.000236 0.000039 12 H 0.004176 0.000047 -0.000226 0.000015 0.012612 0.002829 13 C 4.923966 0.393171 0.393170 0.396393 0.004470 -0.000065 14 H 0.393171 0.494202 -0.023750 -0.022372 0.000106 0.000002 15 H 0.393170 -0.023750 0.494202 -0.022371 0.000107 0.000002 16 H 0.396393 -0.022372 -0.022371 0.482270 -0.000228 0.000000 17 C 0.004470 0.000106 0.000107 -0.000228 4.691529 0.793162 18 N -0.000065 0.000002 0.000002 0.000000 0.793162 6.664216 Mulliken atomic charges: 1 1 N -0.387858 2 C -0.081983 3 H 0.220078 4 H 0.220078 5 C -0.215805 6 H 0.187590 7 H 0.183768 8 H 0.205637 9 C -0.215784 10 H 0.183779 11 H 0.187580 12 H 0.205628 13 C -0.199657 14 H 0.185370 15 H 0.185366 16 H 0.192481 17 C 0.334925 18 N -0.391194 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.387858 2 C 0.358174 5 C 0.361190 9 C 0.361203 13 C 0.363560 17 C 0.334925 18 N -0.391194 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 779.5030 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7469 Y= 0.9975 Z= -0.0001 Tot= 5.8329 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0200 YY= -33.9067 ZZ= -34.8197 XY= -1.6610 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4378 YY= 2.6754 ZZ= 1.7624 XY= -1.6610 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.3541 YYY= 1.2961 ZZZ= -0.0006 XYY= 5.3743 XXY= 4.7769 XXZ= 0.0004 XZZ= 5.5121 YZZ= -0.9726 YYZ= -0.0004 XYZ= 0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -660.1996 YYYY= -176.7925 ZZZZ= -170.1198 XXXY= -8.3376 XXXZ= -0.0048 YYYX= -3.6704 YYYZ= 0.0013 ZZZX= 0.0055 ZZZY= -0.0016 XXYY= -124.3046 XXZZ= -131.4366 YYZZ= -53.0697 XXYZ= 0.0029 YYXZ= 0.0000 ZZXY= 0.3443 N-N= 3.217257440452D+02 E-N=-1.341838491591D+03 KE= 3.039702074383D+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 7 -0.002599681 -0.003679219 -0.002765307 2 6 -0.014422167 -0.020397344 0.050223970 3 1 0.015677964 -0.000256438 0.000810967 4 1 -0.005463490 0.014695862 0.000809024 5 6 0.004327010 -0.013641541 -0.000878839 6 1 -0.005019653 -0.005945330 -0.012120497 7 1 0.014989146 0.000146008 -0.000225748 8 1 -0.004726297 -0.007066449 0.011111514 9 6 -0.014302478 -0.000473424 -0.000871653 10 1 -0.004860234 0.014180173 -0.000205521 11 1 -0.003931329 -0.006697257 -0.012128902 12 1 -0.005085719 -0.006823221 0.011106423 13 6 0.005437577 0.007695341 -0.007153340 14 1 -0.005232772 0.014106715 -0.000283084 15 1 0.015042928 -0.000225083 -0.000279937 16 1 -0.005101278 -0.007220333 -0.011002196 17 6 0.026134327 0.036964174 -0.052032260 18 7 -0.010863855 -0.015362635 0.025885384 ------------------------------------------------------------------- Cartesian Forces: Max 0.052032260 RMS 0.014849412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036623987 RMS 0.009899251 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 --- 0.00766 0.00766 0.00766 0.00766 0.05044 Eigenvalues --- 0.05044 0.05172 0.05172 0.05172 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06318 0.14614 0.14614 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 --- 0.22465 0.28519 0.35740 0.35740 0.35740 Eigenvalues --- 0.35740 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=-2.14974278D-02 EMin= 7.65814466D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06483615 RMS(Int)= 0.00084237 Iteration 2 RMS(Cart)= 0.00130613 RMS(Int)= 0.00009339 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00009339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.03205 0.00000 0.08457 0.08457 2.86247 R2 2.77790 0.02818 0.00000 0.07438 0.07438 2.85228 R3 2.77790 0.02818 0.00000 0.07437 0.07437 2.85227 R4 2.77790 0.02543 0.00000 0.06712 0.06712 2.84502 R5 2.02201 0.01568 0.00000 0.03981 0.03981 2.06182 R6 2.02201 0.01568 0.00000 0.03981 0.03981 2.06182 R7 2.91018 -0.03662 0.00000 -0.11942 -0.11942 2.79076 R8 2.02201 0.01437 0.00000 0.03650 0.03650 2.05850 R9 2.02201 0.01499 0.00000 0.03806 0.03806 2.06007 R10 2.02201 0.01398 0.00000 0.03550 0.03550 2.05751 R11 2.02201 0.01499 0.00000 0.03806 0.03806 2.06007 R12 2.02201 0.01437 0.00000 0.03649 0.03649 2.05850 R13 2.02201 0.01398 0.00000 0.03550 0.03550 2.05751 R14 2.02201 0.01504 0.00000 0.03820 0.03820 2.06021 R15 2.02201 0.01504 0.00000 0.03820 0.03820 2.06020 R16 2.02201 0.01409 0.00000 0.03578 0.03578 2.05778 R17 2.16676 0.03200 0.00000 0.02300 0.02300 2.18976 A1 1.91063 0.00213 0.00000 0.01983 0.01954 1.93017 A2 1.91063 0.00212 0.00000 0.01978 0.01949 1.93013 A3 1.91063 -0.00361 0.00000 -0.03074 -0.03060 1.88004 A4 1.91063 -0.00120 0.00000 0.00206 0.00170 1.91234 A5 1.91063 0.00028 0.00000 -0.00547 -0.00533 1.90530 A6 1.91063 0.00028 0.00000 -0.00545 -0.00532 1.90532 A7 1.91063 -0.00141 0.00000 -0.00577 -0.00588 1.90476 A8 1.91063 -0.00142 0.00000 -0.00578 -0.00589 1.90474 A9 1.91063 0.01301 0.00000 0.05419 0.05404 1.96467 A10 1.91063 -0.00012 0.00000 -0.00602 -0.00608 1.90455 A11 1.91063 -0.00503 0.00000 -0.01830 -0.01844 1.89219 A12 1.91063 -0.00503 0.00000 -0.01833 -0.01847 1.89216 A13 1.91063 -0.00153 0.00000 -0.00959 -0.00959 1.90104 A14 1.91063 -0.00009 0.00000 -0.00037 -0.00039 1.91024 A15 1.91063 0.00101 0.00000 0.00660 0.00660 1.91724 A16 1.91063 0.00042 0.00000 0.00025 0.00022 1.91086 A17 1.91063 0.00021 0.00000 0.00085 0.00087 1.91150 A18 1.91063 -0.00002 0.00000 0.00226 0.00225 1.91288 A19 1.91063 -0.00009 0.00000 -0.00036 -0.00038 1.91026 A20 1.91063 -0.00153 0.00000 -0.00959 -0.00959 1.90104 A21 1.91063 0.00101 0.00000 0.00658 0.00658 1.91721 A22 1.91063 0.00042 0.00000 0.00025 0.00022 1.91086 A23 1.91063 -0.00002 0.00000 0.00224 0.00223 1.91286 A24 1.91063 0.00021 0.00000 0.00087 0.00089 1.91152 A25 1.91063 0.00043 0.00000 0.00296 0.00295 1.91359 A26 1.91063 0.00043 0.00000 0.00297 0.00296 1.91359 A27 1.91063 -0.00147 0.00000 -0.00931 -0.00931 1.90132 A28 1.91063 0.00004 0.00000 0.00268 0.00266 1.91330 A29 1.91063 0.00029 0.00000 0.00035 0.00035 1.91098 A30 1.91063 0.00029 0.00000 0.00035 0.00035 1.91098 A31 3.14159 -0.00078 0.00000 -0.01085 -0.01085 3.13074 A32 3.14159 0.00044 0.00000 0.00614 0.00614 3.14774 D1 1.04718 0.00037 0.00000 -0.00623 -0.00640 1.04078 D2 3.14157 -0.00151 0.00000 -0.02067 -0.02088 3.12069 D3 -1.04722 -0.00057 0.00000 -0.01347 -0.01366 -1.06088 D4 3.14157 0.00150 0.00000 0.02055 0.02076 -3.12085 D5 -1.04722 -0.00038 0.00000 0.00610 0.00627 -1.04095 D6 1.04718 0.00056 0.00000 0.01330 0.01349 1.06067 D7 -1.04722 0.00094 0.00000 0.00716 0.00718 -1.04004 D8 1.04718 -0.00094 0.00000 -0.00729 -0.00731 1.03987 D9 3.14157 0.00000 0.00000 -0.00009 -0.00009 3.14149 D10 3.14159 0.00225 0.00000 0.02646 0.02646 -3.11513 D11 -1.04720 0.00177 0.00000 0.02066 0.02068 -1.02652 D12 1.04719 0.00232 0.00000 0.02724 0.02726 1.07446 D13 1.04719 -0.00092 0.00000 -0.01117 -0.01116 1.03604 D14 3.14159 -0.00139 0.00000 -0.01697 -0.01694 3.12464 D15 -1.04720 -0.00085 0.00000 -0.01039 -0.01036 -1.05756 D16 -1.04720 -0.00069 0.00000 -0.00240 -0.00245 -1.04965 D17 1.04719 -0.00117 0.00000 -0.00820 -0.00823 1.03896 D18 3.14159 -0.00063 0.00000 -0.00162 -0.00165 3.13994 D19 1.04526 -0.00177 0.00000 -0.02049 -0.02050 1.02476 D20 3.13965 -0.00225 0.00000 -0.02627 -0.02627 3.11338 D21 -1.04914 -0.00231 0.00000 -0.02704 -0.02706 -1.07620 D22 3.13965 0.00140 0.00000 0.01717 0.01715 -3.12639 D23 -1.04914 0.00093 0.00000 0.01139 0.01137 -1.03776 D24 1.04526 0.00086 0.00000 0.01061 0.01058 1.05584 D25 -1.04914 0.00117 0.00000 0.00839 0.00843 -1.04071 D26 1.04526 0.00070 0.00000 0.00261 0.00265 1.04791 D27 3.13965 0.00063 0.00000 0.00183 0.00186 3.14152 D28 -1.04739 -0.00028 0.00000 -0.00346 -0.00347 -1.05086 D29 1.04700 0.00028 0.00000 0.00345 0.00346 1.05046 D30 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D31 3.14140 -0.00085 0.00000 -0.00557 -0.00567 3.13572 D32 -1.04739 -0.00028 0.00000 0.00135 0.00125 -1.04614 D33 1.04700 -0.00057 0.00000 -0.00211 -0.00221 1.04479 D34 1.04700 0.00028 0.00000 -0.00140 -0.00130 1.04570 D35 3.14140 0.00085 0.00000 0.00551 0.00562 -3.13617 D36 -1.04739 0.00057 0.00000 0.00206 0.00216 -1.04523 Item Value Threshold Converged? Maximum Force 0.036624 0.000015 NO RMS Force 0.009899 0.000010 NO Maximum Displacement 0.216078 0.000060 NO RMS Displacement 0.064257 0.000040 NO Predicted change in Energy=-1.145712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.364755 -0.563919 0.009712 2 6 0 0.141194 0.151571 1.245257 3 1 0 1.232210 0.154752 1.235106 4 1 0 -0.219349 1.181295 1.235035 5 6 0 0.139943 -1.985992 -0.024232 6 1 0 -0.216817 -2.465791 -0.934791 7 1 0 1.230061 -1.984533 -0.017121 8 1 0 -0.230227 -2.530455 0.842940 9 6 0 -1.873731 -0.562080 -0.024141 10 1 0 -2.235764 0.466152 -0.015175 11 1 0 -2.207215 -1.056762 -0.935556 12 1 0 -2.263584 -1.094105 0.842128 13 6 0 0.157555 0.174776 -1.193665 14 1 0 -0.207476 1.201974 -1.180000 15 1 0 1.247679 0.173381 -1.179820 16 1 0 -0.195001 -0.324147 -2.095082 17 6 0 -0.311825 -0.488881 2.496478 18 7 0 -0.674312 -1.001302 3.470529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.514755 0.000000 3 H 2.137376 1.091068 0.000000 4 H 2.137365 1.091066 1.777868 0.000000 5 C 1.509359 2.486118 2.713258 3.427324 0.000000 6 H 2.128636 3.425109 3.698024 4.243747 1.089313 7 H 2.135954 2.709644 2.478834 3.700155 1.090142 8 H 2.140008 2.737349 3.082670 3.732418 1.088786 9 C 1.509357 2.486080 3.427305 2.713274 2.466254 10 H 2.135963 2.708796 3.699597 2.477980 3.414246 11 H 2.128635 3.425061 4.243723 3.697563 2.683865 12 H 2.139992 2.738098 3.732915 3.083945 2.706101 13 C 1.505521 2.439087 2.655977 2.655884 2.456990 14 H 2.135071 2.665856 3.000351 2.415153 3.408757 15 H 2.135074 2.665668 2.415047 2.999931 2.688002 16 H 2.125198 3.390753 3.654645 3.654672 2.676254 17 C 2.488460 1.476807 2.095082 2.095060 2.966381 18 N 3.502054 2.635527 3.157278 3.157238 3.721019 6 7 8 9 10 6 H 0.000000 7 H 1.779658 0.000000 8 H 1.778957 1.780499 0.000000 9 C 2.683051 3.414227 2.706924 0.000000 10 H 3.676701 4.244738 3.706507 1.090142 0.000000 11 H 2.438658 3.676840 3.040280 1.089311 1.779657 12 H 3.037798 3.706308 2.489506 1.088788 1.780490 13 C 2.679508 2.682748 3.408285 2.457003 2.683600 14 H 3.675964 3.684104 4.245448 2.687806 2.451979 15 H 3.028204 2.451279 3.685986 3.408768 3.684628 16 H 2.435855 3.017549 3.674372 2.676480 3.019155 17 C 3.961162 3.306443 2.628473 2.966214 3.304849 18 N 4.664855 4.093542 3.072417 3.720785 4.091661 11 12 13 14 15 11 H 0.000000 12 H 1.778969 0.000000 13 C 2.678701 3.408287 0.000000 14 H 3.026647 3.686266 1.090215 0.000000 15 H 3.675488 4.245440 1.090213 1.781987 0.000000 16 H 2.435207 3.674109 1.088932 1.779487 1.779485 17 C 3.961546 2.629169 3.778612 4.048008 4.047939 18 N 4.665453 3.072928 4.881584 5.167183 5.167173 16 17 18 16 H 0.000000 17 C 4.595999 0.000000 18 N 5.627105 1.158770 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 7 0 0.667991 -0.015620 -0.000002 2 6 0 -0.467637 0.986793 0.000216 3 1 0 -0.390398 1.614531 0.889265 4 1 0 -0.390433 1.614858 -0.888603 5 6 0 0.609575 -0.884200 1.233010 6 1 0 1.451597 -1.575137 1.218587 7 1 0 0.669446 -0.256544 2.122321 8 1 0 -0.322525 -1.446780 1.245104 9 6 0 0.609324 -0.883855 -1.233243 10 1 0 0.667229 -0.255821 -2.122416 11 1 0 1.452336 -1.573607 -1.220071 12 1 0 -0.322008 -1.447729 -1.244402 13 6 0 1.960538 0.756335 -0.000012 14 1 0 2.013497 1.382308 -0.891035 15 1 0 2.013466 1.382392 0.890952 16 1 0 2.792072 0.053254 0.000037 17 6 0 -1.795007 0.339453 0.000099 18 7 0 -2.830139 -0.181363 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4924308 1.7403151 1.7241516 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 315.6639699140 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85542266. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 13201 IAlg= 4 N= 160 NDim= 160 NE2= 10128103 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393101310 A.U. after 13 cycles Convg = 0.2311D-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 7 -0.000558877 -0.000790644 -0.001960776 2 6 -0.002476874 -0.003508386 0.017329838 3 1 0.001504652 0.000381165 -0.003364084 4 1 -0.000139269 0.001547099 -0.003366351 5 6 0.002248278 -0.004815137 0.000675470 6 1 -0.000853944 0.001257028 -0.000800253 7 1 0.000398928 0.001498354 0.000034587 8 1 -0.001145847 0.001223146 0.001408444 9 6 -0.005291001 0.000509873 0.000681338 10 1 0.001279818 0.000876263 0.000029600 11 1 0.001469315 -0.000390010 -0.000798002 12 1 0.001534011 -0.000667200 0.001408441 13 6 0.002363827 0.003351160 -0.004520966 14 1 -0.000881226 -0.000031245 0.001022342 15 1 0.000264532 -0.000840134 0.001023388 16 1 -0.000666031 -0.000943247 0.000069136 17 6 0.001523615 0.002154865 -0.010490971 18 7 -0.000573907 -0.000812949 0.001618822 ------------------------------------------------------------------- Cartesian Forces: Max 0.017329838 RMS 0.003309911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008388874 RMS 0.001627606 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= -1.12D-02 DEPred=-1.15D-02 R= 9.76D-01 SS= 1.41D+00 RLast= 2.56D-01 DXNew= 5.0454D-01 7.6735D-01 Trust test= 9.76D-01 RLast= 2.56D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05023 Eigenvalues --- 0.05044 0.05059 0.05266 0.05358 0.05744 Eigenvalues --- 0.06030 0.06032 0.06037 0.06117 0.06122 Eigenvalues --- 0.06124 0.06309 0.14458 0.14801 0.15652 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16052 Eigenvalues --- 0.22881 0.26934 0.35520 0.35740 0.35740 Eigenvalues --- 0.36320 0.37122 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38511 1.36553 RFO step: Lambda=-1.24588545D-03 EMin= 7.65814385D-03 Quartic linear search produced a step of 0.06528. Iteration 1 RMS(Cart)= 0.01764386 RMS(Int)= 0.00018700 Iteration 2 RMS(Cart)= 0.00019689 RMS(Int)= 0.00008801 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86247 0.00124 0.00552 0.00334 0.00886 2.87133 R2 2.85228 0.00097 0.00486 0.00259 0.00745 2.85972 R3 2.85227 0.00098 0.00485 0.00260 0.00746 2.85973 R4 2.84502 0.00305 0.00438 0.00879 0.01317 2.85819 R5 2.06182 0.00154 0.00260 0.00422 0.00682 2.06864 R6 2.06182 0.00154 0.00260 0.00422 0.00682 2.06864 R7 2.79076 -0.00839 -0.00780 -0.03069 -0.03848 2.75228 R8 2.05850 0.00040 0.00238 0.00098 0.00336 2.06186 R9 2.06007 0.00040 0.00248 0.00099 0.00347 2.06354 R10 2.05751 0.00090 0.00232 0.00242 0.00474 2.06224 R11 2.06007 0.00040 0.00248 0.00099 0.00348 2.06355 R12 2.05850 0.00040 0.00238 0.00098 0.00336 2.06186 R13 2.05751 0.00090 0.00232 0.00241 0.00473 2.06224 R14 2.06021 0.00028 0.00249 0.00064 0.00313 2.06334 R15 2.06020 0.00028 0.00249 0.00064 0.00313 2.06334 R16 2.05778 0.00059 0.00234 0.00154 0.00387 2.06166 R17 2.18976 0.00190 0.00150 0.00139 0.00289 2.19265 A1 1.93017 -0.00069 0.00128 -0.01119 -0.00998 1.92020 A2 1.93013 -0.00069 0.00127 -0.01115 -0.00994 1.92019 A3 1.88004 0.00061 -0.00200 0.00683 0.00490 1.88493 A4 1.91234 0.00036 0.00011 0.00041 0.00037 1.91271 A5 1.90530 0.00021 -0.00035 0.00785 0.00751 1.91281 A6 1.90532 0.00021 -0.00035 0.00783 0.00749 1.91281 A7 1.90476 -0.00253 -0.00038 -0.02038 -0.02104 1.88371 A8 1.90474 -0.00253 -0.00038 -0.02037 -0.02103 1.88371 A9 1.96467 -0.00479 0.00353 -0.01930 -0.01585 1.94882 A10 1.90455 0.00151 -0.00040 0.00036 -0.00055 1.90401 A11 1.89219 0.00429 -0.00120 0.03032 0.02904 1.92123 A12 1.89216 0.00429 -0.00121 0.03035 0.02906 1.92122 A13 1.90104 -0.00168 -0.00063 -0.01074 -0.01144 1.88960 A14 1.91024 -0.00140 -0.00003 -0.00925 -0.00934 1.90090 A15 1.91724 -0.00224 0.00043 -0.01515 -0.01480 1.90243 A16 1.91086 0.00159 0.00001 0.01115 0.01111 1.92197 A17 1.91150 0.00194 0.00006 0.01276 0.01272 1.92423 A18 1.91288 0.00178 0.00015 0.01116 0.01123 1.92411 A19 1.91026 -0.00141 -0.00002 -0.00926 -0.00935 1.90090 A20 1.90104 -0.00168 -0.00063 -0.01074 -0.01144 1.88961 A21 1.91721 -0.00224 0.00043 -0.01513 -0.01478 1.90243 A22 1.91086 0.00159 0.00001 0.01115 0.01111 1.92196 A23 1.91286 0.00178 0.00015 0.01115 0.01121 1.92408 A24 1.91152 0.00194 0.00006 0.01276 0.01273 1.92425 A25 1.91359 -0.00140 0.00019 -0.00916 -0.00901 1.90458 A26 1.91359 -0.00140 0.00019 -0.00916 -0.00901 1.90458 A27 1.90132 -0.00092 -0.00061 -0.00626 -0.00690 1.89442 A28 1.91330 0.00147 0.00017 0.01007 0.01021 1.92350 A29 1.91098 0.00112 0.00002 0.00722 0.00721 1.91819 A30 1.91098 0.00112 0.00002 0.00722 0.00721 1.91819 A31 3.13074 0.00007 -0.00071 0.00160 0.00089 3.13163 A32 3.14774 -0.00004 0.00040 -0.00092 -0.00051 3.14722 D1 1.04078 0.00081 -0.00042 0.01899 0.01841 1.05919 D2 3.12069 -0.00035 -0.00136 -0.00465 -0.00594 3.11475 D3 -1.06088 0.00023 -0.00089 0.00719 0.00625 -1.05463 D4 -3.12085 0.00035 0.00136 0.00451 0.00579 -3.11506 D5 -1.04095 -0.00081 0.00041 -0.01913 -0.01855 -1.05950 D6 1.06067 -0.00023 0.00088 -0.00729 -0.00636 1.05431 D7 -1.04004 0.00058 0.00047 0.01175 0.01210 -1.02794 D8 1.03987 -0.00058 -0.00048 -0.01189 -0.01225 1.02762 D9 3.14149 0.00000 -0.00001 -0.00005 -0.00005 3.14143 D10 -3.11513 -0.00056 0.00173 -0.01187 -0.01013 -3.12526 D11 -1.02652 -0.00047 0.00135 -0.01028 -0.00893 -1.03546 D12 1.07446 -0.00056 0.00178 -0.01173 -0.00995 1.06451 D13 1.03604 0.00051 -0.00073 0.00917 0.00846 1.04450 D14 3.12464 0.00060 -0.00111 0.01076 0.00966 3.13430 D15 -1.05756 0.00052 -0.00068 0.00931 0.00864 -1.04892 D16 -1.04965 -0.00010 -0.00016 -0.00537 -0.00554 -1.05518 D17 1.03896 0.00000 -0.00054 -0.00378 -0.00434 1.03462 D18 3.13994 -0.00009 -0.00011 -0.00523 -0.00536 3.13459 D19 1.02476 0.00048 -0.00134 0.01080 0.00947 1.03423 D20 3.11338 0.00057 -0.00172 0.01238 0.01065 3.12403 D21 -1.07620 0.00056 -0.00177 0.01226 0.01049 -1.06571 D22 -3.12639 -0.00060 0.00112 -0.01026 -0.00914 -3.13553 D23 -1.03776 -0.00051 0.00074 -0.00868 -0.00796 -1.04572 D24 1.05584 -0.00052 0.00069 -0.00881 -0.00812 1.04772 D25 -1.04071 0.00001 0.00055 0.00430 0.00487 -1.03585 D26 1.04791 0.00010 0.00017 0.00587 0.00605 1.05396 D27 3.14152 0.00009 0.00012 0.00575 0.00589 -3.13578 D28 -1.05086 -0.00003 -0.00023 -0.00055 -0.00078 -1.05164 D29 1.05046 0.00003 0.00023 0.00043 0.00066 1.05112 D30 3.14139 0.00000 0.00000 -0.00006 -0.00006 3.14133 D31 3.13572 0.00032 -0.00037 0.00442 0.00404 3.13976 D32 -1.04614 0.00038 0.00008 0.00540 0.00547 -1.04067 D33 1.04479 0.00035 -0.00014 0.00491 0.00475 1.04955 D34 1.04570 -0.00038 -0.00009 -0.00548 -0.00556 1.04014 D35 -3.13617 -0.00032 0.00037 -0.00450 -0.00412 -3.14029 D36 -1.04523 -0.00035 0.00014 -0.00499 -0.00484 -1.05007 Item Value Threshold Converged? Maximum Force 0.008389 0.000015 NO RMS Force 0.001628 0.000010 NO Maximum Displacement 0.074314 0.000060 NO RMS Displacement 0.017677 0.000040 NO Predicted change in Energy=-6.641868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.363298 -0.561850 0.007329 2 6 0 0.140527 0.150552 1.251257 3 1 0 1.234698 0.153329 1.218116 4 1 0 -0.221312 1.183163 1.218045 5 6 0 0.142754 -1.987874 -0.013742 6 1 0 -0.220934 -2.466395 -0.924362 7 1 0 1.234643 -1.976128 -0.005914 8 1 0 -0.235533 -2.512166 0.865426 9 6 0 -1.876455 -0.560070 -0.013607 10 1 0 -2.229358 0.473273 -0.004415 11 1 0 -2.206459 -1.061294 -0.924841 12 1 0 -2.244586 -1.092596 0.864922 13 6 0 0.161611 0.180592 -1.201340 14 1 0 -0.209402 1.207266 -1.179459 15 1 0 1.253237 0.173478 -1.179277 16 1 0 -0.195018 -0.324138 -2.100397 17 6 0 -0.321172 -0.502125 2.468659 18 7 0 -0.695354 -1.031083 3.431204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.519445 0.000000 3 H 2.128633 1.094677 0.000000 4 H 2.128629 1.094676 1.783402 0.000000 5 C 1.513300 2.484571 2.700846 3.421304 0.000000 6 H 2.124996 3.422336 3.684024 4.231924 1.091091 7 H 2.133957 2.701913 2.456183 3.687681 1.091981 8 H 2.134569 2.716681 3.064447 3.712142 1.091293 9 C 1.513303 2.484568 3.421309 2.700985 2.473020 10 H 2.133963 2.701336 3.687362 2.455728 3.418223 11 H 2.125001 3.422326 4.231919 3.683796 2.684670 12 H 2.134572 2.717247 3.712478 3.065519 2.696843 13 C 1.512492 2.452872 2.646890 2.646734 2.472446 14 H 2.135866 2.673476 2.990749 2.397655 3.419332 15 H 2.135866 2.673227 2.397549 2.990135 2.695011 16 H 2.127753 3.401691 3.644803 3.644819 2.690025 17 C 2.462415 1.456441 2.101002 2.101000 2.930016 18 N 3.471795 2.616701 3.166337 3.166334 3.672265 6 7 8 9 10 6 H 0.000000 7 H 1.789585 0.000000 8 H 1.790433 1.791086 0.000000 9 C 2.684083 3.418217 2.697407 0.000000 10 H 3.677189 4.242508 3.693888 1.091981 0.000000 11 H 2.432410 3.677300 3.032266 1.091090 1.789582 12 H 3.030516 3.693780 2.459974 1.091291 1.791068 13 C 2.688791 2.689216 3.417630 2.472449 2.689800 14 H 3.682525 3.687339 4.244575 2.694764 2.449428 15 H 3.034319 2.449067 3.689164 3.419334 3.687634 16 H 2.443971 3.026526 3.685812 2.690276 3.027795 17 C 3.921862 3.273645 2.572539 2.929831 3.272412 18 N 4.610440 4.053612 2.998043 3.671999 4.052127 11 12 13 14 15 11 H 0.000000 12 H 1.790443 0.000000 13 C 2.688213 3.417635 0.000000 14 H 3.033056 3.689286 1.091874 0.000000 15 H 3.682240 4.244579 1.091872 1.791097 0.000000 16 H 2.443609 3.685698 1.090981 1.787045 1.787043 17 C 3.922095 2.572965 3.764051 4.030295 4.030216 18 N 4.610801 2.998284 4.864464 5.148259 5.148252 16 17 18 16 H 0.000000 17 C 4.574261 0.000000 18 N 5.598992 1.160302 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 7 0 0.665624 -0.018470 0.000002 2 6 0 -0.463168 0.998654 0.000043 3 1 0 -0.353252 1.624005 0.891767 4 1 0 -0.353253 1.624069 -0.891635 5 6 0 0.580720 -0.886646 1.236586 6 1 0 1.411675 -1.593446 1.215924 7 1 0 0.650698 -0.250360 2.121269 8 1 0 -0.370434 -1.421613 1.230515 9 6 0 0.580448 -0.886834 -1.236435 10 1 0 0.648973 -0.250556 -2.121238 11 1 0 1.412127 -1.592802 -1.216486 12 1 0 -0.370174 -1.422731 -1.229459 13 6 0 1.975743 0.737320 -0.000199 14 1 0 2.029741 1.359355 -0.895936 15 1 0 2.029704 1.359898 0.895161 16 1 0 2.793118 0.014730 0.000038 17 6 0 -1.768626 0.352899 0.000019 18 7 0 -2.802714 -0.173374 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4860925 1.7613817 1.7454153 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 316.2007771174 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85542266. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393700593 A.U. after 11 cycles Convg = 0.7397D-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 7 -0.000326734 -0.000460410 -0.002089290 2 6 0.001541272 0.002176003 0.000868478 3 1 -0.000687873 0.000691099 -0.000321703 4 1 0.000881419 -0.000418007 -0.000321932 5 6 0.000352921 -0.001320764 -0.000371266 6 1 0.000389496 0.000311808 0.000789000 7 1 -0.001009668 0.000057023 -0.000082505 8 1 0.000379037 0.000474275 -0.000936897 9 6 -0.001363448 -0.000107147 -0.000367750 10 1 0.000390720 -0.000932553 -0.000088258 11 1 0.000164880 0.000465815 0.000791280 12 1 0.000321071 0.000519850 -0.000934283 13 6 0.000267777 0.000383252 -0.000836818 14 1 0.000169945 -0.000988989 0.000150183 15 1 -0.000988386 -0.000169892 0.000149883 16 1 0.000200695 0.000284030 0.000811635 17 6 -0.001130667 -0.001597285 0.004334187 18 7 0.000447542 0.000631892 -0.001543943 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334187 RMS 0.001002951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003512088 RMS 0.000671032 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= -5.99D-04 DEPred=-6.64D-04 R= 9.02D-01 SS= 1.41D+00 RLast= 9.92D-02 DXNew= 8.4853D-01 2.9752D-01 Trust test= 9.02D-01 RLast= 9.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05017 Eigenvalues --- 0.05044 0.05179 0.05330 0.05352 0.05889 Eigenvalues --- 0.06045 0.06137 0.06159 0.06164 0.06199 Eigenvalues --- 0.06236 0.06242 0.14487 0.14711 0.14918 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16143 Eigenvalues --- 0.23594 0.28441 0.35231 0.35740 0.35881 Eigenvalues --- 0.36874 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37891 0.41198 1.37447 RFO step: Lambda=-1.03036108D-04 EMin= 7.65806217D-03 Quartic linear search produced a step of -0.09542. Iteration 1 RMS(Cart)= 0.00473567 RMS(Int)= 0.00000980 Iteration 2 RMS(Cart)= 0.00001050 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87133 0.00351 -0.00085 0.01017 0.00932 2.88065 R2 2.85972 0.00050 -0.00071 0.00238 0.00167 2.86139 R3 2.85973 0.00049 -0.00071 0.00238 0.00166 2.86139 R4 2.85819 -0.00058 -0.00126 0.00057 -0.00068 2.85751 R5 2.06864 -0.00068 -0.00065 -0.00058 -0.00123 2.06741 R6 2.06864 -0.00068 -0.00065 -0.00058 -0.00123 2.06741 R7 2.75228 0.00298 0.00367 0.00337 0.00704 2.75932 R8 2.06186 -0.00092 -0.00032 -0.00172 -0.00204 2.05982 R9 2.06354 -0.00101 -0.00033 -0.00191 -0.00224 2.06131 R10 2.06224 -0.00111 -0.00045 -0.00196 -0.00241 2.05983 R11 2.06355 -0.00101 -0.00033 -0.00191 -0.00224 2.06131 R12 2.06186 -0.00092 -0.00032 -0.00172 -0.00204 2.05982 R13 2.06224 -0.00111 -0.00045 -0.00196 -0.00241 2.05983 R14 2.06334 -0.00098 -0.00030 -0.00190 -0.00220 2.06114 R15 2.06334 -0.00098 -0.00030 -0.00190 -0.00220 2.06114 R16 2.06166 -0.00087 -0.00037 -0.00150 -0.00187 2.05979 R17 2.19265 -0.00171 -0.00028 -0.00069 -0.00097 2.19169 A1 1.92020 0.00017 0.00095 0.00138 0.00233 1.92253 A2 1.92019 0.00017 0.00095 0.00139 0.00234 1.92253 A3 1.88493 -0.00001 -0.00047 0.00037 -0.00010 1.88483 A4 1.91271 0.00002 -0.00004 0.00051 0.00047 1.91318 A5 1.91281 -0.00017 -0.00072 -0.00184 -0.00255 1.91025 A6 1.91281 -0.00017 -0.00071 -0.00184 -0.00256 1.91025 A7 1.88371 -0.00017 0.00201 -0.00486 -0.00284 1.88087 A8 1.88371 -0.00017 0.00201 -0.00486 -0.00284 1.88087 A9 1.94882 0.00094 0.00151 0.00254 0.00406 1.95288 A10 1.90401 -0.00050 0.00005 -0.00725 -0.00717 1.89684 A11 1.92123 -0.00007 -0.00277 0.00686 0.00410 1.92532 A12 1.92122 -0.00007 -0.00277 0.00687 0.00410 1.92533 A13 1.88960 0.00017 0.00109 -0.00090 0.00020 1.88980 A14 1.90090 -0.00015 0.00089 -0.00243 -0.00153 1.89936 A15 1.90243 0.00009 0.00141 -0.00168 -0.00026 1.90217 A16 1.92197 -0.00006 -0.00106 0.00110 0.00004 1.92201 A17 1.92423 -0.00010 -0.00121 0.00170 0.00049 1.92472 A18 1.92411 0.00004 -0.00107 0.00207 0.00101 1.92511 A19 1.90090 -0.00015 0.00089 -0.00243 -0.00153 1.89937 A20 1.88961 0.00017 0.00109 -0.00090 0.00019 1.88980 A21 1.90243 0.00009 0.00141 -0.00168 -0.00026 1.90217 A22 1.92196 -0.00006 -0.00106 0.00110 0.00005 1.92201 A23 1.92408 0.00004 -0.00107 0.00207 0.00101 1.92509 A24 1.92425 -0.00010 -0.00121 0.00170 0.00049 1.92474 A25 1.90458 -0.00026 0.00086 -0.00282 -0.00196 1.90262 A26 1.90458 -0.00026 0.00086 -0.00282 -0.00196 1.90262 A27 1.89442 -0.00017 0.00066 -0.00214 -0.00148 1.89293 A28 1.92350 0.00028 -0.00097 0.00339 0.00242 1.92593 A29 1.91819 0.00019 -0.00069 0.00212 0.00143 1.91962 A30 1.91819 0.00019 -0.00069 0.00212 0.00143 1.91962 A31 3.13163 -0.00042 -0.00008 -0.00740 -0.00749 3.12415 A32 3.14722 0.00023 0.00005 0.00403 0.00408 3.15130 D1 1.05919 0.00026 -0.00176 0.00564 0.00389 1.06308 D2 3.11475 -0.00051 0.00057 -0.00812 -0.00755 3.10720 D3 -1.05463 -0.00012 -0.00060 -0.00123 -0.00182 -1.05645 D4 -3.11506 0.00051 -0.00055 0.00805 0.00750 -3.10756 D5 -1.05950 -0.00026 0.00177 -0.00571 -0.00394 -1.06344 D6 1.05431 0.00012 0.00061 0.00118 0.00178 1.05610 D7 -1.02794 0.00038 -0.00115 0.00685 0.00570 -1.02224 D8 1.02762 -0.00038 0.00117 -0.00691 -0.00575 1.02188 D9 3.14143 0.00000 0.00001 -0.00002 -0.00002 3.14141 D10 -3.12526 0.00015 0.00097 0.00087 0.00183 -3.12343 D11 -1.03546 0.00009 0.00085 0.00027 0.00112 -1.03433 D12 1.06451 0.00011 0.00095 0.00032 0.00127 1.06578 D13 1.04450 -0.00018 -0.00081 -0.00206 -0.00287 1.04163 D14 3.13430 -0.00023 -0.00092 -0.00266 -0.00358 3.13072 D15 -1.04892 -0.00022 -0.00082 -0.00260 -0.00343 -1.05235 D16 -1.05518 0.00013 0.00053 0.00103 0.00156 -1.05363 D17 1.03462 0.00007 0.00041 0.00043 0.00085 1.03547 D18 3.13459 0.00009 0.00051 0.00049 0.00100 3.13558 D19 1.03423 -0.00009 -0.00090 0.00019 -0.00072 1.03351 D20 3.12403 -0.00014 -0.00102 -0.00042 -0.00143 3.12260 D21 -1.06571 -0.00011 -0.00100 0.00013 -0.00088 -1.06659 D22 -3.13553 0.00024 0.00087 0.00310 0.00398 -3.13155 D23 -1.04572 0.00018 0.00076 0.00250 0.00326 -1.04246 D24 1.04772 0.00022 0.00077 0.00305 0.00382 1.05154 D25 -1.03585 -0.00007 -0.00046 0.00002 -0.00045 -1.03629 D26 1.05396 -0.00012 -0.00058 -0.00058 -0.00116 1.05280 D27 -3.13578 -0.00008 -0.00056 -0.00004 -0.00060 -3.13639 D28 -1.05164 -0.00002 0.00007 -0.00037 -0.00030 -1.05193 D29 1.05112 0.00002 -0.00006 0.00035 0.00028 1.05140 D30 3.14133 0.00000 0.00001 -0.00001 -0.00001 3.14133 D31 3.13976 -0.00011 -0.00039 -0.00120 -0.00158 3.13818 D32 -1.04067 -0.00008 -0.00052 -0.00048 -0.00100 -1.04167 D33 1.04955 -0.00009 -0.00045 -0.00084 -0.00129 1.04826 D34 1.04014 0.00008 0.00053 0.00046 0.00099 1.04114 D35 -3.14029 0.00011 0.00039 0.00118 0.00157 -3.13871 D36 -1.05007 0.00009 0.00046 0.00082 0.00128 -1.04879 Item Value Threshold Converged? Maximum Force 0.003512 0.000015 NO RMS Force 0.000671 0.000010 NO Maximum Displacement 0.021345 0.000060 NO RMS Displacement 0.004735 0.000040 NO Predicted change in Energy=-5.822311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.364011 -0.562843 0.008250 2 6 0 0.141655 0.152131 1.255983 3 1 0 1.234969 0.158539 1.217063 4 1 0 -0.216427 1.185159 1.216994 5 6 0 0.142738 -1.989489 -0.016959 6 1 0 -0.220332 -2.465184 -0.928012 7 1 0 1.233424 -1.975785 -0.009778 8 1 0 -0.234646 -2.515422 0.860031 9 6 0 -1.877985 -0.560615 -0.016804 10 1 0 -2.228641 0.472250 -0.008657 11 1 0 -2.205536 -1.060668 -0.928276 12 1 0 -2.247954 -1.092500 0.859754 13 6 0 0.160646 0.179268 -1.200278 14 1 0 -0.211251 1.204349 -1.176848 15 1 0 1.251067 0.170798 -1.176681 16 1 0 -0.196516 -0.326209 -2.097503 17 6 0 -0.318183 -0.497897 2.479955 18 7 0 -0.694429 -1.029949 3.439368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.524377 0.000000 3 H 2.130342 1.094025 0.000000 4 H 2.130342 1.094025 1.777780 0.000000 5 C 1.514182 2.491369 2.707360 3.424913 0.000000 6 H 2.125119 3.428004 3.688248 4.233920 1.090011 7 H 2.132728 2.705945 2.461804 3.687629 1.090796 8 H 2.134204 2.722907 3.072020 3.717803 1.090016 9 C 1.514184 2.491374 3.424923 2.707538 2.474874 10 H 2.132733 2.705568 3.687466 2.461599 3.418138 11 H 2.125118 3.427999 4.233913 3.688154 2.684697 12 H 2.134206 2.723295 3.718000 3.072857 2.699744 13 C 1.512129 2.456485 2.645399 2.645224 2.470642 14 H 2.133251 2.674018 2.985981 2.393924 3.416321 15 H 2.133253 2.673762 2.393829 2.985322 2.690760 16 H 2.125617 3.404268 3.642866 3.642873 2.685192 17 C 2.472982 1.460169 2.106677 2.106680 2.944804 18 N 3.478495 2.619831 3.173912 3.173978 3.683444 6 7 8 9 10 6 H 0.000000 7 H 1.787757 0.000000 8 H 1.788806 1.789694 0.000000 9 C 2.684305 3.418131 2.700124 0.000000 10 H 3.675192 4.240138 3.695513 1.090797 0.000000 11 H 2.431810 3.675258 3.032945 1.090011 1.787756 12 H 3.031769 3.695439 2.465383 1.090015 1.789680 13 C 2.685591 2.685591 3.415038 2.470639 2.685981 14 H 3.677972 3.682715 4.241004 2.690503 2.443461 15 H 3.029068 2.443316 3.683927 3.416321 3.682869 16 H 2.437927 3.020666 3.679825 2.685441 3.021646 17 C 3.936246 3.284875 2.588733 2.944609 3.283935 18 N 4.621545 4.062982 3.011811 3.683233 4.061932 11 12 13 14 15 11 H 0.000000 12 H 1.788816 0.000000 13 C 2.685190 3.415037 0.000000 14 H 3.028079 3.683941 1.090710 0.000000 15 H 3.677815 4.241007 1.090709 1.790699 0.000000 16 H 2.437762 3.679805 1.089992 1.786178 1.786176 17 C 3.936350 2.588941 3.772525 4.035007 4.034933 18 N 4.621764 3.011936 4.870285 5.151213 5.151180 16 17 18 16 H 0.000000 17 C 4.582292 0.000000 18 N 5.603579 1.159790 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 7 0 0.666534 -0.017962 0.000002 2 6 0 -0.468904 0.999144 0.000084 3 1 0 -0.354978 1.626565 0.889047 4 1 0 -0.354931 1.626761 -0.888733 5 6 0 0.588468 -0.887060 1.237467 6 1 0 1.422422 -1.588609 1.215664 7 1 0 0.657141 -0.249779 2.120073 8 1 0 -0.358906 -1.426133 1.233029 9 6 0 0.588241 -0.887123 -1.237406 10 1 0 0.655901 -0.249807 -2.120065 11 1 0 1.422685 -1.588104 -1.216145 12 1 0 -0.358772 -1.426821 -1.232354 13 6 0 1.974044 0.741612 -0.000141 14 1 0 2.024325 1.362247 -0.895648 15 1 0 2.024258 1.362705 0.895051 16 1 0 2.791795 0.020941 0.000076 17 6 0 -1.778434 0.353214 -0.000017 18 7 0 -2.808166 -0.180421 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4776150 1.7545669 1.7379984 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 315.8578506014 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85542266. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393759400 A.U. after 11 cycles Convg = 0.1297D-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 7 -0.000388390 -0.000547670 -0.000861023 2 6 0.000568184 0.000807417 0.000578693 3 1 -0.000287842 0.000017913 0.000042243 4 1 0.000112818 -0.000265080 0.000041275 5 6 0.000040768 -0.000002075 0.000182682 6 1 0.000078109 0.000051235 0.000198981 7 1 -0.000230405 -0.000065747 -0.000005384 8 1 0.000120280 0.000040560 -0.000204813 9 6 -0.000015609 0.000038483 0.000184309 10 1 0.000015321 -0.000239055 -0.000008628 11 1 0.000022108 0.000087818 0.000200350 12 1 -0.000001954 0.000128449 -0.000203609 13 6 0.000067707 0.000097882 0.000227108 14 1 0.000122402 -0.000195843 -0.000109602 15 1 -0.000224982 0.000049335 -0.000110130 16 1 0.000087559 0.000124366 0.000178221 17 6 -0.000231048 -0.000338122 0.000025796 18 7 0.000144975 0.000210134 -0.000356470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861023 RMS 0.000261107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000649112 RMS 0.000151002 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= -5.88D-05 DEPred=-5.82D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 2.73D-02 DXNew= 8.4853D-01 8.2012D-02 Trust test= 1.01D+00 RLast= 2.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.04979 Eigenvalues --- 0.05044 0.05185 0.05333 0.05493 0.05857 Eigenvalues --- 0.06095 0.06166 0.06169 0.06217 0.06240 Eigenvalues --- 0.06246 0.06415 0.14488 0.14765 0.15222 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16105 0.16167 Eigenvalues --- 0.23121 0.28655 0.35276 0.35740 0.35803 Eigenvalues --- 0.36601 0.37186 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37594 0.39029 1.36594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.65752049D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01492 -0.01492 Iteration 1 RMS(Cart)= 0.00166962 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88065 0.00058 0.00014 0.00229 0.00243 2.88309 R2 2.86139 -0.00002 0.00002 0.00016 0.00019 2.86157 R3 2.86139 -0.00002 0.00002 0.00016 0.00018 2.86158 R4 2.85751 -0.00009 -0.00001 -0.00017 -0.00018 2.85733 R5 2.06741 -0.00029 -0.00002 -0.00078 -0.00080 2.06661 R6 2.06741 -0.00029 -0.00002 -0.00078 -0.00080 2.06661 R7 2.75932 -0.00019 0.00011 -0.00056 -0.00045 2.75887 R8 2.05982 -0.00021 -0.00003 -0.00063 -0.00066 2.05916 R9 2.06131 -0.00023 -0.00003 -0.00068 -0.00072 2.06059 R10 2.05983 -0.00023 -0.00004 -0.00068 -0.00072 2.05911 R11 2.06131 -0.00023 -0.00003 -0.00068 -0.00072 2.06059 R12 2.05982 -0.00021 -0.00003 -0.00063 -0.00066 2.05916 R13 2.05983 -0.00023 -0.00004 -0.00068 -0.00072 2.05911 R14 2.06114 -0.00023 -0.00003 -0.00067 -0.00071 2.06044 R15 2.06114 -0.00023 -0.00003 -0.00067 -0.00070 2.06044 R16 2.05979 -0.00023 -0.00003 -0.00067 -0.00070 2.05909 R17 2.19169 -0.00044 -0.00001 -0.00034 -0.00035 2.19133 A1 1.92253 -0.00004 0.00003 -0.00072 -0.00068 1.92184 A2 1.92253 -0.00004 0.00003 -0.00071 -0.00068 1.92185 A3 1.88483 -0.00001 0.00000 -0.00028 -0.00029 1.88455 A4 1.91318 0.00001 0.00001 0.00023 0.00024 1.91342 A5 1.91025 0.00005 -0.00004 0.00075 0.00071 1.91096 A6 1.91025 0.00005 -0.00004 0.00075 0.00071 1.91096 A7 1.88087 0.00016 -0.00004 0.00072 0.00068 1.88155 A8 1.88087 0.00016 -0.00004 0.00072 0.00068 1.88155 A9 1.95288 -0.00065 0.00006 -0.00277 -0.00271 1.95016 A10 1.89684 -0.00004 -0.00011 -0.00007 -0.00018 1.89666 A11 1.92532 0.00019 0.00006 0.00072 0.00078 1.92610 A12 1.92533 0.00019 0.00006 0.00074 0.00080 1.92613 A13 1.88980 0.00003 0.00000 0.00015 0.00015 1.88996 A14 1.89936 0.00007 -0.00002 0.00035 0.00033 1.89970 A15 1.90217 0.00010 0.00000 0.00064 0.00064 1.90281 A16 1.92201 -0.00005 0.00000 -0.00033 -0.00033 1.92168 A17 1.92472 -0.00007 0.00001 -0.00043 -0.00043 1.92429 A18 1.92511 -0.00008 0.00002 -0.00035 -0.00033 1.92478 A19 1.89937 0.00007 -0.00002 0.00035 0.00033 1.89970 A20 1.88980 0.00003 0.00000 0.00015 0.00015 1.88995 A21 1.90217 0.00010 0.00000 0.00064 0.00064 1.90281 A22 1.92201 -0.00005 0.00000 -0.00033 -0.00033 1.92168 A23 1.92509 -0.00008 0.00002 -0.00034 -0.00033 1.92476 A24 1.92474 -0.00007 0.00001 -0.00044 -0.00043 1.92431 A25 1.90262 0.00014 -0.00003 0.00087 0.00084 1.90346 A26 1.90262 0.00014 -0.00003 0.00087 0.00084 1.90346 A27 1.89293 -0.00002 -0.00002 -0.00037 -0.00039 1.89254 A28 1.92593 -0.00011 0.00004 -0.00031 -0.00027 1.92565 A29 1.91962 -0.00007 0.00002 -0.00052 -0.00049 1.91913 A30 1.91962 -0.00007 0.00002 -0.00052 -0.00050 1.91913 A31 3.12415 0.00002 -0.00011 0.00000 -0.00012 3.12403 A32 3.15130 0.00000 0.00006 0.00015 0.00021 3.15151 D1 1.06308 -0.00004 0.00006 0.00001 0.00006 1.06315 D2 3.10720 0.00008 -0.00011 0.00068 0.00056 3.10776 D3 -1.05645 0.00002 -0.00003 0.00035 0.00033 -1.05612 D4 -3.10756 -0.00008 0.00011 -0.00063 -0.00052 -3.10808 D5 -1.06344 0.00004 -0.00006 0.00004 -0.00002 -1.06346 D6 1.05610 -0.00002 0.00003 -0.00028 -0.00026 1.05584 D7 -1.02224 -0.00006 0.00009 -0.00031 -0.00023 -1.02247 D8 1.02188 0.00006 -0.00009 0.00036 0.00027 1.02215 D9 3.14141 0.00000 0.00000 0.00004 0.00004 3.14145 D10 -3.12343 -0.00003 0.00003 -0.00087 -0.00084 -3.12427 D11 -1.03433 -0.00003 0.00002 -0.00097 -0.00096 -1.03529 D12 1.06578 -0.00002 0.00002 -0.00080 -0.00078 1.06500 D13 1.04163 0.00005 -0.00004 0.00033 0.00029 1.04191 D14 3.13072 0.00005 -0.00005 0.00022 0.00017 3.13089 D15 -1.05235 0.00006 -0.00005 0.00039 0.00034 -1.05201 D16 -1.05363 -0.00004 0.00002 -0.00119 -0.00117 -1.05479 D17 1.03547 -0.00004 0.00001 -0.00130 -0.00129 1.03418 D18 3.13558 -0.00003 0.00001 -0.00113 -0.00111 3.13447 D19 1.03351 0.00003 -0.00001 0.00123 0.00122 1.03472 D20 3.12260 0.00003 -0.00002 0.00112 0.00110 3.12370 D21 -1.06659 0.00002 -0.00001 0.00105 0.00104 -1.06555 D22 -3.13155 -0.00005 0.00006 0.00003 0.00009 -3.13146 D23 -1.04246 -0.00005 0.00005 -0.00008 -0.00003 -1.04249 D24 1.05154 -0.00005 0.00006 -0.00015 -0.00009 1.05145 D25 -1.03629 0.00004 -0.00001 0.00155 0.00154 -1.03475 D26 1.05280 0.00004 -0.00002 0.00144 0.00142 1.05422 D27 -3.13639 0.00004 -0.00001 0.00137 0.00136 -3.13503 D28 -1.05193 -0.00002 0.00000 -0.00031 -0.00031 -1.05225 D29 1.05140 0.00002 0.00000 0.00037 0.00037 1.05177 D30 3.14133 0.00000 0.00000 0.00003 0.00003 3.14135 D31 3.13818 0.00002 -0.00002 0.00030 0.00027 3.13846 D32 -1.04167 0.00005 -0.00001 0.00097 0.00096 -1.04071 D33 1.04826 0.00003 -0.00002 0.00063 0.00061 1.04887 D34 1.04114 -0.00005 0.00001 -0.00091 -0.00089 1.04025 D35 -3.13871 -0.00001 0.00002 -0.00023 -0.00021 -3.13892 D36 -1.04879 -0.00003 0.00002 -0.00057 -0.00055 -1.04934 Item Value Threshold Converged? Maximum Force 0.000649 0.000015 NO RMS Force 0.000151 0.000010 NO Maximum Displacement 0.007133 0.000060 NO RMS Displacement 0.001670 0.000040 NO Predicted change in Energy=-3.719860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.363889 -0.562666 0.007697 2 6 0 0.142402 0.153168 1.256256 3 1 0 1.235313 0.159722 1.217937 4 1 0 -0.215447 1.185854 1.217911 5 6 0 0.143044 -1.989373 -0.016196 6 1 0 -0.220331 -2.466136 -0.926151 7 1 0 1.233358 -1.975898 -0.009825 8 1 0 -0.233333 -2.514759 0.861082 9 6 0 -1.877982 -0.560289 -0.016024 10 1 0 -2.228725 0.472154 -0.008940 11 1 0 -2.206448 -1.061211 -0.926271 12 1 0 -2.247763 -1.090830 0.860955 13 6 0 0.160745 0.179430 -1.200730 14 1 0 -0.210840 1.204248 -1.178229 15 1 0 1.250815 0.171112 -1.178111 16 1 0 -0.196517 -0.326122 -2.097421 17 6 0 -0.319045 -0.499237 2.478070 18 7 0 -0.696769 -1.033234 3.435593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.525663 0.000000 3 H 2.131659 1.093603 0.000000 4 H 2.131660 1.093603 1.776978 0.000000 5 C 1.514280 2.491910 2.708274 3.425434 0.000000 6 H 2.125060 3.428590 3.689329 4.234862 1.089662 7 H 2.132775 2.706671 2.463387 3.688231 1.090417 8 H 2.134473 2.723081 3.071989 3.717820 1.089636 9 C 1.514281 2.491921 3.425447 2.708438 2.475243 10 H 2.132779 2.706422 3.688144 2.463295 3.418253 11 H 2.125058 3.428591 4.234859 3.689296 2.685113 12 H 2.134476 2.723358 3.717948 3.072624 2.700506 13 C 1.512033 2.457195 2.646703 2.646551 2.471263 14 H 2.133502 2.675121 2.987308 2.396215 3.416836 15 H 2.133505 2.674892 2.396126 2.986729 2.691635 16 H 2.124968 3.404664 3.643869 3.643879 2.685740 17 C 2.471593 1.459929 2.106701 2.106719 2.942005 18 N 3.476019 2.619401 3.173969 3.173978 3.678904 6 7 8 9 10 6 H 0.000000 7 H 1.786953 0.000000 8 H 1.787942 1.788863 0.000000 9 C 2.684845 3.418249 2.700767 0.000000 10 H 3.675387 4.240163 3.695968 1.090417 0.000000 11 H 2.432792 3.675431 3.033252 1.089661 1.786953 12 H 3.032441 3.695918 2.466882 1.089635 1.788854 13 C 2.686938 2.685925 3.415409 2.471259 2.686191 14 H 3.679043 3.682962 4.241499 2.691407 2.444393 15 H 3.030320 2.444351 3.684414 3.416836 3.683041 16 H 2.439693 3.020656 3.680248 2.685958 3.021402 17 C 3.932831 3.283307 2.585406 2.941856 3.282636 18 N 4.615735 4.060162 3.006293 3.678668 4.059297 11 12 13 14 15 11 H 0.000000 12 H 1.787949 0.000000 13 C 2.686656 3.415409 0.000000 14 H 3.029561 3.684387 1.090337 0.000000 15 H 3.678956 4.241502 1.090337 1.789918 0.000000 16 H 2.439625 3.680269 1.089621 1.785260 1.785257 17 C 3.932893 2.585536 3.771519 4.035108 4.035033 18 N 4.615817 3.006270 4.868406 5.150709 5.150709 16 17 18 16 H 0.000000 17 C 4.580404 0.000000 18 N 5.600402 1.159603 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 7 0 0.666613 -0.018293 0.000002 2 6 0 -0.468119 1.001526 -0.000050 3 1 0 -0.353946 1.628873 0.888414 4 1 0 -0.353934 1.628798 -0.888564 5 6 0 0.586045 -0.886899 1.237772 6 1 0 1.417818 -1.590505 1.216438 7 1 0 0.656346 -0.250087 2.120119 8 1 0 -0.362231 -1.423614 1.233909 9 6 0 0.585815 -0.887304 -1.237471 10 1 0 0.655364 -0.250722 -2.120044 11 1 0 1.417930 -1.590511 -1.216354 12 1 0 -0.362212 -1.424451 -1.232972 13 6 0 1.975062 0.739471 -0.000249 14 1 0 2.027121 1.359766 -0.895434 15 1 0 2.027086 1.360423 0.894484 16 1 0 2.791278 0.017621 0.000034 17 6 0 -1.776736 0.354291 -0.000009 18 7 0 -2.805616 -0.180579 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4758174 1.7563287 1.7396275 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 315.8942566971 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. Keep R1 ints in memory in canonical form, NReq=85542266. SCF Done: E(RB3LYP) = -306.393763348 A.U. after 8 cycles Convg = 0.6884D-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 7 -0.000120529 -0.000170254 -0.000348473 2 6 0.000147864 0.000204979 0.000222359 3 1 -0.000029482 -0.000070189 -0.000021176 4 1 -0.000057564 -0.000051848 -0.000019311 5 6 -0.000022376 0.000177010 0.000042837 6 1 -0.000021949 -0.000010925 -0.000031678 7 1 0.000027465 0.000000327 -0.000005416 8 1 -0.000014588 -0.000005719 0.000014430 9 6 0.000174435 0.000038517 0.000044001 10 1 -0.000008552 0.000025956 -0.000007275 11 1 -0.000003114 -0.000026036 -0.000030899 12 1 -0.000000493 -0.000014672 0.000015119 13 6 -0.000084730 -0.000119203 0.000200158 14 1 -0.000009037 0.000022188 -0.000004735 15 1 0.000024043 -0.000001922 -0.000005181 16 1 0.000002114 0.000003872 -0.000059070 17 6 -0.000001010 0.000003383 -0.000014336 18 7 -0.000002496 -0.000005463 0.000008647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348473 RMS 0.000089300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000200463 RMS 0.000042983 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= -3.95D-06 DEPred=-3.72D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 6.94D-03 DXNew= 8.4853D-01 2.0810D-02 Trust test= 1.06D+00 RLast= 6.94D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00760 0.00766 0.00766 0.00766 0.04950 Eigenvalues --- 0.05044 0.05161 0.05336 0.05482 0.05872 Eigenvalues --- 0.06121 0.06161 0.06164 0.06217 0.06237 Eigenvalues --- 0.06244 0.06424 0.14488 0.14767 0.14985 Eigenvalues --- 0.15672 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16095 0.16297 Eigenvalues --- 0.22091 0.27955 0.33896 0.35487 0.35740 Eigenvalues --- 0.37149 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37396 Eigenvalues --- 0.38586 0.41880 1.36948 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.97061823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04888 -0.04427 -0.00462 Iteration 1 RMS(Cart)= 0.00025641 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88309 0.00020 0.00016 0.00072 0.00088 2.88397 R2 2.86157 -0.00016 0.00002 -0.00044 -0.00042 2.86115 R3 2.86158 -0.00016 0.00002 -0.00044 -0.00043 2.86115 R4 2.85733 -0.00017 -0.00001 -0.00050 -0.00051 2.85681 R5 2.06661 -0.00003 -0.00004 -0.00010 -0.00015 2.06646 R6 2.06661 -0.00003 -0.00004 -0.00010 -0.00015 2.06646 R7 2.75887 0.00000 0.00001 -0.00002 -0.00001 2.75886 R8 2.05916 0.00004 -0.00004 0.00009 0.00005 2.05921 R9 2.06059 0.00003 -0.00005 0.00006 0.00001 2.06060 R10 2.05911 0.00002 -0.00005 0.00003 -0.00002 2.05910 R11 2.06059 0.00003 -0.00005 0.00006 0.00001 2.06060 R12 2.05916 0.00004 -0.00004 0.00009 0.00005 2.05921 R13 2.05911 0.00002 -0.00005 0.00003 -0.00002 2.05910 R14 2.06044 0.00002 -0.00004 0.00005 0.00000 2.06044 R15 2.06044 0.00002 -0.00004 0.00005 0.00000 2.06044 R16 2.05909 0.00005 -0.00004 0.00011 0.00007 2.05915 R17 2.19133 0.00001 -0.00002 0.00000 -0.00002 2.19131 A1 1.92184 -0.00001 -0.00002 -0.00012 -0.00014 1.92170 A2 1.92185 -0.00001 -0.00002 -0.00012 -0.00014 1.92171 A3 1.88455 0.00000 -0.00001 -0.00005 -0.00006 1.88449 A4 1.91342 0.00001 0.00001 0.00016 0.00018 1.91360 A5 1.91096 0.00000 0.00002 0.00006 0.00008 1.91105 A6 1.91096 0.00000 0.00002 0.00006 0.00008 1.91104 A7 1.88155 -0.00006 0.00002 -0.00035 -0.00033 1.88122 A8 1.88155 -0.00006 0.00002 -0.00035 -0.00033 1.88122 A9 1.95016 0.00000 -0.00011 -0.00013 -0.00024 1.94992 A10 1.89666 0.00008 -0.00004 0.00072 0.00068 1.89733 A11 1.92610 0.00002 0.00006 0.00007 0.00013 1.92623 A12 1.92613 0.00002 0.00006 0.00005 0.00011 1.92624 A13 1.88996 -0.00001 0.00001 -0.00012 -0.00011 1.88985 A14 1.89970 0.00001 0.00001 0.00006 0.00007 1.89977 A15 1.90281 -0.00001 0.00003 -0.00003 0.00000 1.90281 A16 1.92168 0.00000 -0.00002 0.00002 0.00001 1.92169 A17 1.92429 0.00000 -0.00002 -0.00003 -0.00005 1.92424 A18 1.92478 0.00001 -0.00001 0.00008 0.00007 1.92485 A19 1.89970 0.00001 0.00001 0.00006 0.00007 1.89977 A20 1.88995 -0.00001 0.00001 -0.00012 -0.00011 1.88984 A21 1.90281 -0.00001 0.00003 -0.00003 0.00000 1.90281 A22 1.92168 0.00000 -0.00002 0.00002 0.00001 1.92169 A23 1.92476 0.00001 -0.00001 0.00009 0.00008 1.92484 A24 1.92431 0.00000 -0.00002 -0.00003 -0.00005 1.92426 A25 1.90346 0.00000 0.00003 -0.00002 0.00001 1.90347 A26 1.90346 0.00000 0.00003 -0.00002 0.00001 1.90347 A27 1.89254 0.00006 -0.00003 0.00037 0.00034 1.89288 A28 1.92565 0.00000 0.00000 -0.00006 -0.00006 1.92560 A29 1.91913 -0.00002 -0.00002 -0.00013 -0.00015 1.91898 A30 1.91913 -0.00002 -0.00002 -0.00013 -0.00015 1.91898 A31 3.12403 0.00000 -0.00004 -0.00011 -0.00015 3.12388 A32 3.15151 0.00000 0.00003 0.00001 0.00004 3.15154 D1 1.06315 -0.00002 0.00002 -0.00023 -0.00020 1.06294 D2 3.10776 0.00001 -0.00001 0.00025 0.00024 3.10800 D3 -1.05612 0.00000 0.00001 0.00000 0.00001 -1.05612 D4 -3.10808 -0.00001 0.00001 -0.00018 -0.00017 -3.10824 D5 -1.06346 0.00002 -0.00002 0.00030 0.00028 -1.06318 D6 1.05584 0.00000 0.00000 0.00005 0.00005 1.05588 D7 -1.02247 -0.00002 0.00002 -0.00020 -0.00019 -1.02265 D8 1.02215 0.00002 -0.00001 0.00027 0.00026 1.02241 D9 3.14145 0.00000 0.00000 0.00002 0.00003 3.14148 D10 -3.12427 -0.00001 -0.00003 -0.00020 -0.00023 -3.12450 D11 -1.03529 -0.00001 -0.00004 -0.00020 -0.00024 -1.03553 D12 1.06500 0.00000 -0.00003 -0.00008 -0.00011 1.06489 D13 1.04191 0.00000 0.00000 -0.00008 -0.00008 1.04183 D14 3.13089 0.00000 -0.00001 -0.00008 -0.00009 3.13080 D15 -1.05201 0.00001 0.00000 0.00004 0.00004 -1.05196 D16 -1.05479 -0.00001 -0.00005 -0.00029 -0.00034 -1.05513 D17 1.03418 -0.00001 -0.00006 -0.00029 -0.00035 1.03383 D18 3.13447 0.00000 -0.00005 -0.00017 -0.00022 3.13425 D19 1.03472 0.00001 0.00006 0.00036 0.00042 1.03514 D20 3.12370 0.00001 0.00005 0.00036 0.00040 3.12410 D21 -1.06555 0.00000 0.00005 0.00023 0.00028 -1.06527 D22 -3.13146 0.00000 0.00002 0.00024 0.00027 -3.13120 D23 -1.04249 0.00000 0.00001 0.00024 0.00025 -1.04224 D24 1.05145 -0.00001 0.00001 0.00011 0.00013 1.05157 D25 -1.03475 0.00001 0.00007 0.00045 0.00053 -1.03422 D26 1.05422 0.00001 0.00006 0.00045 0.00051 1.05474 D27 -3.13503 0.00000 0.00006 0.00032 0.00039 -3.13464 D28 -1.05225 0.00000 -0.00002 0.00009 0.00007 -1.05217 D29 1.05177 0.00000 0.00002 0.00000 0.00002 1.05179 D30 3.14135 0.00000 0.00000 0.00004 0.00004 3.14140 D31 3.13846 0.00001 0.00001 0.00023 0.00023 3.13869 D32 -1.04071 0.00000 0.00004 0.00013 0.00018 -1.04054 D33 1.04887 0.00001 0.00002 0.00018 0.00020 1.04908 D34 1.04025 0.00000 -0.00004 -0.00005 -0.00009 1.04016 D35 -3.13892 -0.00001 0.00000 -0.00014 -0.00014 -3.13907 D36 -1.04934 -0.00001 -0.00002 -0.00009 -0.00012 -1.04946 Item Value Threshold Converged? Maximum Force 0.000200 0.000015 NO RMS Force 0.000043 0.000010 NO Maximum Displacement 0.000751 0.000060 NO RMS Displacement 0.000256 0.000040 NO Predicted change in Energy=-3.050452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.363944 -0.562735 0.007524 2 6 0 0.142513 0.153342 1.256448 3 1 0 1.235341 0.159546 1.217899 4 1 0 -0.215698 1.185812 1.217905 5 6 0 0.143036 -1.989189 -0.016172 6 1 0 -0.220535 -2.466083 -0.926011 7 1 0 1.233357 -1.975696 -0.010030 8 1 0 -0.233220 -2.514464 0.861214 9 6 0 -1.877815 -0.560226 -0.016008 10 1 0 -2.228537 0.472232 -0.009337 11 1 0 -2.206335 -1.061536 -0.926052 12 1 0 -2.247537 -1.090464 0.861169 13 6 0 0.160628 0.179264 -1.200650 14 1 0 -0.210891 1.204107 -1.178100 15 1 0 1.250699 0.170937 -1.178023 16 1 0 -0.196484 -0.326000 -2.097605 17 6 0 -0.319063 -0.499298 2.478081 18 7 0 -0.696928 -1.033617 3.435354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526131 0.000000 3 H 2.131763 1.093525 0.000000 4 H 2.131764 1.093525 1.777283 0.000000 5 C 1.514055 2.491987 2.707975 3.425241 0.000000 6 H 2.124802 3.428748 3.689154 4.234707 1.089687 7 H 2.132636 2.706789 2.463143 3.688187 1.090422 8 H 2.134273 2.722971 3.071519 3.717470 1.089628 9 C 1.514056 2.491997 3.425250 2.708104 2.475030 10 H 2.132639 2.706618 3.688134 2.463096 3.418040 11 H 2.124799 3.428750 4.234703 3.689142 2.684766 12 H 2.134275 2.723167 3.717556 3.071980 2.700421 13 C 1.511761 2.457301 2.646654 2.646539 2.470928 14 H 2.133274 2.675074 2.987223 2.396080 3.416501 15 H 2.133276 2.674889 2.395998 2.986765 2.691275 16 H 2.125007 3.405049 3.643960 3.643975 2.685859 17 C 2.471779 1.459924 2.106729 2.106733 2.941871 18 N 3.476007 2.619382 3.174021 3.174039 3.678544 6 7 8 9 10 6 H 0.000000 7 H 1.786982 0.000000 8 H 1.787925 1.788907 0.000000 9 C 2.684580 3.418038 2.700603 0.000000 10 H 3.675059 4.239937 3.695876 1.090422 0.000000 11 H 2.432315 3.675088 3.032904 1.089687 1.786982 12 H 3.032338 3.695842 2.466829 1.089627 1.788900 13 C 2.686740 2.685550 3.415050 2.470925 2.685733 14 H 3.678849 3.682578 4.241116 2.691089 2.443878 15 H 3.030167 2.443878 3.684003 3.416501 3.682619 16 H 2.439911 3.020582 3.680399 2.686035 3.021138 17 C 3.932657 3.283360 2.585057 2.941751 3.282866 18 N 4.615237 4.060072 3.005683 3.678382 4.059471 11 12 13 14 15 11 H 0.000000 12 H 1.787930 0.000000 13 C 2.686541 3.415049 0.000000 14 H 3.029597 3.683965 1.090338 0.000000 15 H 3.678799 4.241119 1.090338 1.789884 0.000000 16 H 2.439887 3.680430 1.089656 1.785196 1.785194 17 C 3.932687 2.585129 3.771420 4.034965 4.034905 18 N 4.615296 3.005669 4.868163 5.150494 5.150480 16 17 18 16 H 0.000000 17 C 4.580607 0.000000 18 N 5.600429 1.159590 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 7 0 0.666762 -0.018402 0.000001 2 6 0 -0.468243 1.001813 -0.000009 3 1 0 -0.353869 1.628733 0.888634 4 1 0 -0.353855 1.628735 -0.888649 5 6 0 0.585951 -0.886836 1.237602 6 1 0 1.417546 -1.590688 1.216153 7 1 0 0.656494 -0.250097 2.119989 8 1 0 -0.362442 -1.423328 1.233713 9 6 0 0.585788 -0.887065 -1.237428 10 1 0 0.655804 -0.250450 -2.119947 11 1 0 1.417622 -1.590639 -1.216161 12 1 0 -0.362432 -1.423860 -1.233116 13 6 0 1.974986 0.739208 -0.000160 14 1 0 2.027055 1.359628 -0.895260 15 1 0 2.027013 1.360088 0.894624 16 1 0 2.791464 0.017604 0.000047 17 6 0 -1.776747 0.354360 -0.000015 18 7 0 -2.805448 -0.180826 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4763729 1.7564638 1.7397470 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 315.9049270919 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. Keep R1 ints in memory in canonical form, NReq=85542266. SCF Done: E(RB3LYP) = -306.393763753 A.U. after 7 cycles Convg = 0.5413D-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 7 -0.000043524 -0.000061386 -0.000133605 2 6 0.000035068 0.000050051 0.000083451 3 1 0.000008969 -0.000027778 -0.000007562 4 1 -0.000029728 -0.000000605 -0.000007548 5 6 -0.000026074 0.000093953 0.000011748 6 1 -0.000005741 -0.000019842 -0.000019274 7 1 0.000022513 -0.000004783 -0.000002689 8 1 -0.000007960 -0.000017626 0.000017336 9 6 0.000097506 0.000007117 0.000012150 10 1 -0.000011862 0.000019632 -0.000003950 11 1 -0.000017051 -0.000013123 -0.000018634 12 1 -0.000014018 -0.000012893 0.000017844 13 6 -0.000031917 -0.000044966 0.000104322 14 1 -0.000004067 0.000026719 -0.000008446 15 1 0.000026557 0.000004303 -0.000008851 16 1 -0.000006046 -0.000007748 -0.000028124 17 6 0.000019862 0.000025763 -0.000045973 18 7 -0.000012487 -0.000016791 0.000037807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133605 RMS 0.000038708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070161 RMS 0.000017989 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= -4.05D-07 DEPred=-3.05D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.17D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00750 0.00766 0.00766 0.00766 0.04902 Eigenvalues --- 0.05042 0.05047 0.05337 0.05430 0.05876 Eigenvalues --- 0.06082 0.06124 0.06161 0.06211 0.06215 Eigenvalues --- 0.06238 0.06247 0.12727 0.14489 0.14821 Eigenvalues --- 0.15430 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.16110 0.17033 Eigenvalues --- 0.22397 0.26712 0.32528 0.35376 0.35740 Eigenvalues --- 0.37103 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.37358 Eigenvalues --- 0.37938 0.40137 1.37505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.01438062D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51346 -0.52952 0.00904 0.00703 Iteration 1 RMS(Cart)= 0.00014164 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88397 0.00007 0.00035 0.00013 0.00048 2.88445 R2 2.86115 -0.00005 -0.00023 -0.00003 -0.00026 2.86089 R3 2.86115 -0.00005 -0.00023 -0.00003 -0.00026 2.86089 R4 2.85681 -0.00006 -0.00026 -0.00006 -0.00032 2.85649 R5 2.06646 0.00001 -0.00005 0.00004 -0.00001 2.06645 R6 2.06646 0.00001 -0.00005 0.00004 -0.00001 2.06645 R7 2.75886 -0.00001 -0.00005 0.00000 -0.00005 2.75881 R8 2.05921 0.00003 0.00005 0.00003 0.00008 2.05929 R9 2.06060 0.00002 0.00003 0.00002 0.00005 2.06065 R10 2.05910 0.00002 0.00002 0.00004 0.00006 2.05916 R11 2.06060 0.00002 0.00003 0.00002 0.00005 2.06065 R12 2.05921 0.00003 0.00005 0.00003 0.00008 2.05929 R13 2.05910 0.00003 0.00002 0.00004 0.00006 2.05916 R14 2.06044 0.00003 0.00003 0.00004 0.00007 2.06051 R15 2.06044 0.00003 0.00003 0.00004 0.00007 2.06051 R16 2.05915 0.00003 0.00006 0.00003 0.00008 2.05924 R17 2.19131 0.00004 0.00000 0.00003 0.00003 2.19134 A1 1.92170 0.00000 -0.00008 0.00001 -0.00007 1.92164 A2 1.92171 0.00000 -0.00008 0.00001 -0.00007 1.92165 A3 1.88449 -0.00001 -0.00003 -0.00013 -0.00015 1.88433 A4 1.91360 0.00000 0.00008 -0.00001 0.00007 1.91367 A5 1.91105 0.00000 0.00005 0.00006 0.00011 1.91115 A6 1.91104 0.00000 0.00005 0.00006 0.00011 1.91115 A7 1.88122 -0.00003 -0.00016 -0.00007 -0.00023 1.88099 A8 1.88122 -0.00003 -0.00016 -0.00007 -0.00023 1.88099 A9 1.94992 0.00002 -0.00011 0.00008 -0.00003 1.94990 A10 1.89733 0.00003 0.00040 0.00004 0.00044 1.89777 A11 1.92623 0.00000 0.00002 0.00000 0.00002 1.92625 A12 1.92624 0.00000 0.00001 0.00001 0.00003 1.92626 A13 1.88985 0.00001 -0.00006 0.00015 0.00009 1.88994 A14 1.89977 0.00000 0.00004 0.00002 0.00006 1.89983 A15 1.90281 0.00001 -0.00001 0.00009 0.00008 1.90289 A16 1.92169 -0.00001 0.00001 -0.00010 -0.00009 1.92160 A17 1.92424 -0.00001 -0.00002 -0.00009 -0.00011 1.92414 A18 1.92485 0.00000 0.00004 -0.00006 -0.00003 1.92482 A19 1.89977 0.00000 0.00004 0.00002 0.00006 1.89983 A20 1.88984 0.00001 -0.00006 0.00015 0.00009 1.88993 A21 1.90281 0.00001 -0.00001 0.00009 0.00008 1.90289 A22 1.92169 -0.00001 0.00001 -0.00010 -0.00009 1.92160 A23 1.92484 0.00000 0.00004 -0.00006 -0.00002 1.92482 A24 1.92426 -0.00001 -0.00002 -0.00009 -0.00011 1.92414 A25 1.90347 0.00001 0.00001 0.00012 0.00013 1.90360 A26 1.90347 0.00001 0.00001 0.00012 0.00013 1.90360 A27 1.89288 0.00001 0.00019 -0.00011 0.00008 1.89296 A28 1.92560 -0.00001 -0.00004 -0.00006 -0.00010 1.92550 A29 1.91898 -0.00001 -0.00008 -0.00004 -0.00012 1.91887 A30 1.91898 -0.00001 -0.00008 -0.00004 -0.00012 1.91886 A31 3.12388 0.00001 -0.00002 0.00017 0.00015 3.12404 A32 3.15154 0.00000 -0.00001 -0.00003 -0.00004 3.15150 D1 1.06294 0.00000 -0.00013 0.00004 -0.00010 1.06285 D2 3.10800 0.00001 0.00017 0.00001 0.00018 3.10818 D3 -1.05612 0.00000 0.00001 0.00003 0.00004 -1.05607 D4 -3.10824 -0.00001 -0.00013 0.00004 -0.00009 -3.10833 D5 -1.06318 0.00000 0.00017 0.00001 0.00018 -1.06300 D6 1.05588 0.00000 0.00001 0.00004 0.00005 1.05593 D7 -1.02265 0.00000 -0.00013 0.00004 -0.00009 -1.02274 D8 1.02241 0.00001 0.00017 0.00001 0.00018 1.02259 D9 3.14148 0.00000 0.00001 0.00003 0.00005 3.14152 D10 -3.12450 0.00000 -0.00012 0.00007 -0.00005 -3.12454 D11 -1.03553 0.00000 -0.00012 0.00005 -0.00007 -1.03560 D12 1.06489 0.00000 -0.00005 0.00004 -0.00002 1.06487 D13 1.04183 0.00000 -0.00002 0.00006 0.00003 1.04187 D14 3.13080 0.00000 -0.00002 0.00004 0.00001 3.13081 D15 -1.05196 0.00000 0.00004 0.00002 0.00006 -1.05190 D16 -1.05513 0.00000 -0.00017 -0.00004 -0.00021 -1.05534 D17 1.03383 -0.00001 -0.00017 -0.00006 -0.00023 1.03360 D18 3.13425 0.00000 -0.00010 -0.00008 -0.00018 3.13407 D19 1.03514 0.00000 0.00020 0.00003 0.00023 1.03537 D20 3.12410 0.00000 0.00020 0.00001 0.00021 3.12431 D21 -1.06527 0.00000 0.00013 0.00004 0.00018 -1.06510 D22 -3.13120 0.00000 0.00011 0.00005 0.00015 -3.13104 D23 -1.04224 0.00000 0.00011 0.00003 0.00013 -1.04210 D24 1.05157 0.00000 0.00004 0.00006 0.00010 1.05167 D25 -1.03422 0.00001 0.00025 0.00014 0.00039 -1.03383 D26 1.05474 0.00001 0.00025 0.00013 0.00037 1.05511 D27 -3.13464 0.00000 0.00018 0.00016 0.00034 -3.13430 D28 -1.05217 0.00000 0.00004 0.00000 0.00004 -1.05213 D29 1.05179 0.00000 0.00000 0.00008 0.00008 1.05187 D30 3.14140 0.00000 0.00002 0.00004 0.00006 3.14146 D31 3.13869 0.00000 0.00013 0.00003 0.00015 3.13884 D32 -1.04054 0.00000 0.00008 0.00011 0.00019 -1.04035 D33 1.04908 0.00000 0.00010 0.00007 0.00017 1.04925 D34 1.04016 0.00000 -0.00004 -0.00003 -0.00007 1.04009 D35 -3.13907 0.00000 -0.00008 0.00005 -0.00003 -3.13910 D36 -1.04946 0.00000 -0.00006 0.00001 -0.00005 -1.04950 Item Value Threshold Converged? Maximum Force 0.000070 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000507 0.000060 NO RMS Displacement 0.000142 0.000040 NO Predicted change in Energy=-7.687987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.364003 -0.562811 0.007394 2 6 0 0.142535 0.153388 1.256525 3 1 0 1.235352 0.159387 1.217810 4 1 0 -0.215944 1.185755 1.217855 5 6 0 0.142982 -1.989120 -0.016211 6 1 0 -0.220562 -2.466191 -0.926017 7 1 0 1.233333 -1.975652 -0.010117 8 1 0 -0.233230 -2.514444 0.861206 9 6 0 -1.877738 -0.560249 -0.016054 10 1 0 -2.228490 0.472231 -0.009606 11 1 0 -2.206434 -1.061743 -0.925983 12 1 0 -2.247526 -1.090318 0.861238 13 6 0 0.160621 0.179253 -1.200504 14 1 0 -0.210807 1.204169 -1.177957 15 1 0 1.250731 0.170926 -1.177939 16 1 0 -0.196433 -0.325824 -2.097642 17 6 0 -0.319002 -0.499300 2.478118 18 7 0 -0.696796 -1.033528 3.435488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526385 0.000000 3 H 2.131810 1.093519 0.000000 4 H 2.131811 1.093519 1.777552 0.000000 5 C 1.513918 2.492027 2.707797 3.425139 0.000000 6 H 2.124779 3.428925 3.689084 4.234728 1.089729 7 H 2.132582 2.706849 2.462966 3.688199 1.090451 8 H 2.134237 2.723014 3.071364 3.717388 1.089661 9 C 1.513919 2.492035 3.425146 2.707881 2.474870 10 H 2.132584 2.706752 3.688173 2.462949 3.417919 11 H 2.124777 3.428927 4.234726 3.689084 2.684673 12 H 2.134238 2.723133 3.717439 3.071646 2.700424 13 C 1.511591 2.457232 2.646448 2.646377 2.470770 14 H 2.133248 2.675013 2.987080 2.395888 3.416419 15 H 2.133249 2.674887 2.395826 2.986778 2.691193 16 H 2.124952 3.405141 3.643853 3.643868 2.685910 17 C 2.471949 1.459900 2.106719 2.106727 2.941882 18 N 3.476227 2.619375 3.174010 3.174009 3.678669 6 7 8 9 10 6 H 0.000000 7 H 1.786984 0.000000 8 H 1.787919 1.788940 0.000000 9 C 2.684563 3.417918 2.700531 0.000000 10 H 3.675038 4.239852 3.695890 1.090451 0.000000 11 H 2.432316 3.675056 3.032806 1.089728 1.786984 12 H 3.032473 3.695870 2.466886 1.089660 1.788936 13 C 2.686823 2.685396 3.414934 2.470768 2.685503 14 H 3.679009 3.682479 4.241081 2.691068 2.443731 15 H 3.030273 2.443749 3.683947 3.416418 3.682494 16 H 2.440176 3.020584 3.680516 2.686029 3.020934 17 C 3.932745 3.283393 2.585066 2.941814 3.283106 18 N 4.615414 4.060195 3.005817 3.678554 4.059811 11 12 13 14 15 11 H 0.000000 12 H 1.787922 0.000000 13 C 2.686705 3.414933 0.000000 14 H 3.029914 3.683913 1.090376 0.000000 15 H 3.678987 4.241083 1.090376 1.789884 0.000000 16 H 2.440178 3.680545 1.089700 1.785190 1.785189 17 C 3.932765 2.585112 3.771304 4.034898 4.034851 18 N 4.615434 3.005786 4.868103 5.150471 5.150464 16 17 18 16 H 0.000000 17 C 4.580688 0.000000 18 N 5.600602 1.159605 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 7 0 0.666894 -0.018493 0.000001 2 6 0 -0.468358 1.001827 -0.000046 3 1 0 -0.353893 1.628569 0.888703 4 1 0 -0.353892 1.628493 -0.888849 5 6 0 0.586036 -0.886787 1.237529 6 1 0 1.417624 -1.590715 1.216228 7 1 0 0.656572 -0.250045 2.119950 8 1 0 -0.362358 -1.423346 1.233692 9 6 0 0.585925 -0.887043 -1.237341 10 1 0 0.656142 -0.250458 -2.119902 11 1 0 1.417656 -1.590805 -1.216088 12 1 0 -0.362365 -1.423779 -1.233193 13 6 0 1.974811 0.739309 -0.000139 14 1 0 2.026878 1.359834 -0.895213 15 1 0 2.026849 1.360217 0.894671 16 1 0 2.791535 0.017916 0.000030 17 6 0 -1.776787 0.354275 -0.000010 18 7 0 -2.805539 -0.180845 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765497 1.7564474 1.7397039 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 315.9062962477 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. Keep R1 ints in memory in canonical form, NReq=85542266. SCF Done: E(RB3LYP) = -306.393763830 A.U. after 6 cycles Convg = 0.9569D-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 7 -0.000001527 -0.000002328 -0.000000948 2 6 -0.000010125 -0.000015915 0.000006001 3 1 0.000006156 0.000002435 0.000000141 4 1 -0.000000360 0.000006193 0.000000986 5 6 -0.000003170 0.000010494 -0.000001376 6 1 -0.000000045 -0.000002169 -0.000002207 7 1 0.000004242 -0.000002747 0.000000098 8 1 -0.000001261 -0.000001967 0.000003943 9 6 0.000011144 0.000000719 -0.000001011 10 1 -0.000003922 0.000003092 -0.000000566 11 1 -0.000002090 -0.000001369 -0.000001881 12 1 -0.000001406 -0.000001515 0.000004299 13 6 -0.000003013 -0.000004374 -0.000000578 14 1 -0.000001078 0.000002570 -0.000000196 15 1 0.000002745 -0.000000717 -0.000000483 16 1 -0.000000971 -0.000000681 -0.000004105 17 6 0.000007059 0.000012940 -0.000009239 18 7 -0.000002379 -0.000004661 0.000007119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015915 RMS 0.000004886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009244 RMS 0.000002536 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= -7.75D-08 DEPred=-7.69D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.42D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00745 0.00766 0.00766 0.00766 0.04877 Eigenvalues --- 0.05041 0.05140 0.05338 0.05428 0.05878 Eigenvalues --- 0.06123 0.06159 0.06166 0.06214 0.06237 Eigenvalues --- 0.06245 0.06269 0.12873 0.14489 0.14833 Eigenvalues --- 0.15384 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16050 0.16126 0.16961 Eigenvalues --- 0.21797 0.25922 0.32509 0.35401 0.35740 Eigenvalues --- 0.36472 0.37190 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37298 Eigenvalues --- 0.37573 0.38874 1.36412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01875 -0.01537 -0.01050 0.00671 0.00041 Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88445 0.00000 -0.00001 0.00002 0.00001 2.88446 R2 2.86089 0.00000 -0.00001 -0.00001 -0.00001 2.86088 R3 2.86089 0.00000 -0.00001 -0.00001 -0.00002 2.86088 R4 2.85649 0.00000 -0.00001 0.00001 0.00000 2.85650 R5 2.06645 0.00001 0.00001 0.00001 0.00002 2.06647 R6 2.06645 0.00001 0.00001 0.00001 0.00002 2.06647 R7 2.75881 -0.00001 0.00000 -0.00002 -0.00002 2.75879 R8 2.05929 0.00000 0.00001 0.00000 0.00001 2.05930 R9 2.06065 0.00000 0.00001 0.00000 0.00001 2.06067 R10 2.05916 0.00000 0.00001 0.00001 0.00001 2.05917 R11 2.06065 0.00000 0.00001 0.00000 0.00001 2.06067 R12 2.05929 0.00000 0.00001 0.00000 0.00001 2.05930 R13 2.05916 0.00000 0.00001 0.00001 0.00001 2.05917 R14 2.06051 0.00000 0.00001 0.00000 0.00001 2.06052 R15 2.06051 0.00000 0.00001 0.00000 0.00001 2.06052 R16 2.05924 0.00000 0.00001 0.00000 0.00001 2.05925 R17 2.19134 0.00001 0.00000 0.00000 0.00001 2.19134 A1 1.92164 0.00000 0.00000 -0.00001 0.00000 1.92163 A2 1.92165 0.00000 0.00000 -0.00001 -0.00001 1.92164 A3 1.88433 0.00000 0.00000 0.00002 0.00002 1.88435 A4 1.91367 0.00000 0.00000 -0.00001 0.00000 1.91367 A5 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A6 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A7 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88099 A8 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88100 A9 1.94990 0.00001 0.00002 0.00002 0.00003 1.94993 A10 1.89777 0.00000 0.00001 -0.00003 -0.00002 1.89775 A11 1.92625 0.00000 -0.00001 0.00000 -0.00001 1.92624 A12 1.92626 0.00000 -0.00001 -0.00001 -0.00002 1.92625 A13 1.88994 0.00000 0.00000 0.00001 0.00001 1.88994 A14 1.89983 0.00000 0.00000 0.00003 0.00003 1.89986 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92160 0.00000 0.00000 -0.00001 -0.00001 1.92159 A17 1.92414 0.00000 0.00000 -0.00001 0.00000 1.92413 A18 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A19 1.89983 0.00000 0.00000 0.00003 0.00003 1.89986 A20 1.88993 0.00000 0.00000 0.00001 0.00001 1.88994 A21 1.90289 0.00000 0.00000 0.00000 -0.00001 1.90289 A22 1.92160 0.00000 0.00000 -0.00001 -0.00001 1.92159 A23 1.92482 0.00000 0.00000 -0.00001 -0.00001 1.92481 A24 1.92414 0.00000 0.00000 -0.00001 -0.00001 1.92414 A25 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A26 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A27 1.89296 0.00000 0.00001 0.00002 0.00002 1.89298 A28 1.92550 0.00000 0.00000 0.00000 -0.00001 1.92549 A29 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91886 A30 1.91886 0.00000 0.00000 -0.00001 -0.00001 1.91886 A31 3.12404 0.00000 0.00001 -0.00006 -0.00006 3.12398 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 1.06285 0.00000 0.00000 0.00004 0.00003 1.06288 D2 3.10818 0.00000 0.00000 0.00001 0.00002 3.10820 D3 -1.05607 0.00000 0.00000 0.00002 0.00002 -1.05605 D4 -3.10833 0.00000 0.00000 0.00002 0.00002 -3.10831 D5 -1.06300 0.00000 0.00001 0.00000 0.00000 -1.06300 D6 1.05593 0.00000 0.00000 0.00000 0.00001 1.05594 D7 -1.02274 0.00000 0.00000 0.00003 0.00003 -1.02272 D8 1.02259 0.00000 0.00000 0.00000 0.00001 1.02260 D9 3.14152 0.00000 0.00000 0.00001 0.00001 3.14154 D10 -3.12454 0.00000 0.00000 0.00000 0.00001 -3.12453 D11 -1.03560 0.00000 0.00000 0.00001 0.00001 -1.03559 D12 1.06487 0.00000 0.00000 0.00001 0.00001 1.06489 D13 1.04187 0.00000 0.00000 0.00002 0.00002 1.04189 D14 3.13081 0.00000 0.00000 0.00003 0.00003 3.13083 D15 -1.05190 0.00000 0.00000 0.00003 0.00003 -1.05187 D16 -1.05534 0.00000 0.00000 0.00003 0.00003 -1.05531 D17 1.03360 0.00000 0.00000 0.00003 0.00003 1.03363 D18 3.13407 0.00000 0.00000 0.00003 0.00003 3.13411 D19 1.03537 0.00000 0.00000 0.00004 0.00004 1.03541 D20 3.12431 0.00000 0.00000 0.00005 0.00005 3.12436 D21 -1.06510 0.00000 0.00000 0.00004 0.00004 -1.06506 D22 -3.13104 0.00000 0.00000 0.00003 0.00003 -3.13101 D23 -1.04210 0.00000 0.00000 0.00003 0.00003 -1.04207 D24 1.05167 0.00000 0.00000 0.00002 0.00003 1.05170 D25 -1.03383 0.00000 0.00000 0.00002 0.00002 -1.03381 D26 1.05511 0.00000 0.00000 0.00003 0.00003 1.05514 D27 -3.13430 0.00000 0.00000 0.00002 0.00002 -3.13428 D28 -1.05213 0.00000 0.00000 0.00003 0.00004 -1.05209 D29 1.05187 0.00000 0.00000 0.00003 0.00003 1.05189 D30 3.14146 0.00000 0.00000 0.00003 0.00003 3.14149 D31 3.13884 0.00000 0.00000 0.00003 0.00003 3.13887 D32 -1.04035 0.00000 0.00000 0.00002 0.00002 -1.04033 D33 1.04925 0.00000 0.00000 0.00003 0.00003 1.04927 D34 1.04009 0.00000 0.00000 0.00003 0.00004 1.04013 D35 -3.13910 0.00000 0.00000 0.00003 0.00003 -3.13907 D36 -1.04950 0.00000 0.00000 0.00003 0.00003 -1.04947 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000076 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-1.122909D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.364003 -0.562807 0.007390 2 6 0 0.142523 0.153386 1.256538 3 1 0 1.235348 0.159413 1.217826 4 1 0 -0.215966 1.185759 1.217881 5 6 0 0.142976 -1.989110 -0.016211 6 1 0 -0.220546 -2.466183 -0.926030 7 1 0 1.233333 -1.975673 -0.010088 8 1 0 -0.233267 -2.514438 0.861198 9 6 0 -1.877729 -0.560248 -0.016061 10 1 0 -2.228511 0.472229 -0.009646 11 1 0 -2.206432 -1.061775 -0.925974 12 1 0 -2.247515 -1.090296 0.861254 13 6 0 0.160620 0.179249 -1.200516 14 1 0 -0.210781 1.204179 -1.177955 15 1 0 1.250736 0.170898 -1.177962 16 1 0 -0.196450 -0.325803 -2.097668 17 6 0 -0.318987 -0.499284 2.478136 18 7 0 -0.696761 -1.033562 3.435491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526392 0.000000 3 H 2.131826 1.093527 0.000000 4 H 2.131827 1.093527 1.777554 0.000000 5 C 1.513910 2.492023 2.707817 3.425144 0.000000 6 H 2.124781 3.428930 3.689105 4.234743 1.089733 7 H 2.132599 2.706862 2.463000 3.688228 1.090457 8 H 2.134232 2.723012 3.071399 3.717388 1.089667 9 C 1.513911 2.492027 3.425148 2.707879 2.474853 10 H 2.132600 2.706785 3.688206 2.462984 3.417921 11 H 2.124779 3.428931 4.234741 3.689103 2.684648 12 H 2.134232 2.723100 3.717425 3.071612 2.700418 13 C 1.511592 2.457256 2.646471 2.646417 2.470763 14 H 2.133250 2.675022 2.987071 2.395912 3.416414 15 H 2.133251 2.674926 2.395865 2.986841 2.691177 16 H 2.124973 3.405175 3.643896 3.643908 2.685938 17 C 2.471973 1.459888 2.106709 2.106710 2.941896 18 N 3.476236 2.619366 3.173999 3.174010 3.678651 6 7 8 9 10 6 H 0.000000 7 H 1.786985 0.000000 8 H 1.787925 1.788944 0.000000 9 C 2.684565 3.417919 2.700500 0.000000 10 H 3.675044 4.239881 3.695882 1.090457 0.000000 11 H 2.432304 3.675056 3.032753 1.089733 1.786985 12 H 3.032499 3.695867 2.466855 1.089667 1.788941 13 C 2.686808 2.685427 3.414932 2.470761 2.685509 14 H 3.679010 3.682504 4.241080 2.691080 2.443753 15 H 3.030236 2.443768 3.683947 3.416414 3.682516 16 H 2.440193 3.020653 3.680539 2.686029 3.020921 17 C 3.932776 3.283394 2.585088 2.941838 3.283166 18 N 4.615414 4.060153 3.005795 3.678576 4.059881 11 12 13 14 15 11 H 0.000000 12 H 1.787928 0.000000 13 C 2.686718 3.414931 0.000000 14 H 3.029961 3.683920 1.090380 0.000000 15 H 3.678993 4.241081 1.090380 1.789888 0.000000 16 H 2.440194 3.680561 1.089706 1.785195 1.785194 17 C 3.932787 2.585116 3.771327 4.034909 4.034876 18 N 4.615440 3.005787 4.868118 5.150489 5.150477 16 17 18 16 H 0.000000 17 C 4.580730 0.000000 18 N 5.600632 1.159609 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 7 0 0.666900 -0.018489 0.000001 2 6 0 -0.468374 1.001816 0.000001 3 1 0 -0.353921 1.628529 0.888783 4 1 0 -0.353913 1.628541 -0.888771 5 6 0 0.586026 -0.886862 1.237463 6 1 0 1.417632 -1.590777 1.216145 7 1 0 0.656519 -0.250195 2.119949 8 1 0 -0.362361 -1.423445 1.233558 9 6 0 0.585950 -0.886957 -1.237390 10 1 0 0.656205 -0.250340 -2.119932 11 1 0 1.417664 -1.590747 -1.216159 12 1 0 -0.362358 -1.423676 -1.233297 13 6 0 1.974820 0.739309 -0.000071 14 1 0 2.026884 1.359919 -0.895091 15 1 0 2.026856 1.360141 0.894797 16 1 0 2.791562 0.017927 0.000032 17 6 0 -1.776802 0.354292 -0.000008 18 7 0 -2.805541 -0.180862 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765764 1.7564377 1.7396925 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 315.9058856246 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. Keep R1 ints in memory in canonical form, NReq=85542266. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 5 cycles Convg = 0.5025D-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 7 -0.000000814 -0.000001109 0.000000867 2 6 -0.000001473 -0.000001104 -0.000000443 3 1 0.000001083 0.000001487 -0.000001011 4 1 0.000000870 0.000001596 -0.000001200 5 6 -0.000001303 0.000001248 0.000000305 6 1 0.000000177 -0.000000437 0.000000275 7 1 0.000000119 -0.000000115 0.000000322 8 1 0.000000329 -0.000000304 0.000000351 9 6 0.000001728 -0.000000757 0.000000375 10 1 -0.000000103 0.000000094 -0.000000219 11 1 -0.000000615 -0.000000429 0.000000578 12 1 -0.000000437 0.000000400 0.000000576 13 6 0.000000689 0.000000955 -0.000000676 14 1 -0.000000099 -0.000000241 -0.000000233 15 1 -0.000000204 -0.000000619 -0.000000451 16 1 -0.000001008 -0.000000939 0.000000545 17 6 0.000000723 -0.000000974 -0.000001049 18 7 0.000000337 0.000001246 0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001728 RMS 0.000000805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001713 RMS 0.000000461 Search for a local minimum. Step number 8 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 8 DE= -1.03D-09 DEPred=-1.12D-09 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.94D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00668 0.00756 0.00766 0.00766 0.04915 Eigenvalues --- 0.05046 0.05337 0.05424 0.05528 0.05895 Eigenvalues --- 0.06124 0.06159 0.06185 0.06204 0.06214 Eigenvalues --- 0.06237 0.06357 0.12917 0.14479 0.14958 Eigenvalues --- 0.15083 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16107 0.16173 0.17630 Eigenvalues --- 0.21899 0.27171 0.32316 0.35120 0.35495 Eigenvalues --- 0.35741 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37302 Eigenvalues --- 0.37796 0.39558 1.36006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96758 0.05851 -0.04294 0.01636 0.00048 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88446 0.00000 0.00000 0.00000 0.00000 2.88446 R2 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R4 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R5 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R6 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R7 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R8 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R11 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R12 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R13 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.05925 0.00000 0.00000 0.00000 0.00000 2.05925 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92163 0.00000 0.00000 0.00000 0.00000 1.92163 A2 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A3 1.88435 0.00000 0.00000 0.00000 0.00000 1.88435 A4 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A5 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A6 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A7 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A8 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A9 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A10 1.89775 0.00000 0.00000 -0.00001 -0.00001 1.89774 A11 1.92624 0.00000 0.00000 0.00000 0.00000 1.92625 A12 1.92625 0.00000 0.00000 0.00001 0.00001 1.92625 A13 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A14 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A15 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A16 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A18 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A19 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A20 1.88994 0.00000 0.00000 0.00000 0.00000 1.88994 A21 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A22 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A23 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A24 1.92414 0.00000 0.00000 0.00000 0.00000 1.92414 A25 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A26 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A27 1.89298 0.00000 0.00000 0.00000 0.00000 1.89298 A28 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A29 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A30 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A31 3.12398 0.00000 0.00001 0.00002 0.00003 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 1.06288 0.00000 0.00000 0.00002 0.00002 1.06290 D2 3.10820 0.00000 0.00000 0.00001 0.00001 3.10820 D3 -1.05605 0.00000 0.00000 0.00001 0.00001 -1.05604 D4 -3.10831 0.00000 0.00000 0.00002 0.00002 -3.10829 D5 -1.06300 0.00000 0.00000 0.00001 0.00001 -1.06299 D6 1.05594 0.00000 0.00000 0.00002 0.00002 1.05596 D7 -1.02272 0.00000 0.00000 0.00002 0.00002 -1.02269 D8 1.02260 0.00000 0.00000 0.00001 0.00001 1.02261 D9 3.14154 0.00000 0.00000 0.00002 0.00002 3.14155 D10 -3.12453 0.00000 0.00000 0.00002 0.00002 -3.12451 D11 -1.03559 0.00000 0.00000 0.00002 0.00002 -1.03557 D12 1.06489 0.00000 0.00000 0.00002 0.00002 1.06491 D13 1.04189 0.00000 0.00000 0.00002 0.00002 1.04191 D14 3.13083 0.00000 0.00000 0.00002 0.00002 3.13085 D15 -1.05187 0.00000 0.00000 0.00002 0.00002 -1.05186 D16 -1.05531 0.00000 0.00000 0.00002 0.00002 -1.05529 D17 1.03363 0.00000 0.00000 0.00002 0.00002 1.03365 D18 3.13411 0.00000 0.00000 0.00002 0.00002 3.13412 D19 1.03541 0.00000 0.00000 0.00002 0.00002 1.03543 D20 3.12436 0.00000 0.00000 0.00002 0.00002 3.12438 D21 -1.06506 0.00000 0.00000 0.00002 0.00002 -1.06504 D22 -3.13101 0.00000 0.00000 0.00003 0.00002 -3.13099 D23 -1.04207 0.00000 0.00000 0.00002 0.00002 -1.04205 D24 1.05170 0.00000 0.00000 0.00002 0.00002 1.05172 D25 -1.03381 0.00000 0.00000 0.00002 0.00002 -1.03378 D26 1.05514 0.00000 0.00000 0.00002 0.00002 1.05516 D27 -3.13428 0.00000 0.00000 0.00002 0.00002 -3.13426 D28 -1.05209 0.00000 0.00000 0.00003 0.00002 -1.05207 D29 1.05189 0.00000 0.00000 0.00002 0.00002 1.05192 D30 3.14149 0.00000 0.00000 0.00002 0.00002 3.14152 D31 3.13887 0.00000 0.00000 0.00003 0.00002 3.13890 D32 -1.04033 0.00000 0.00000 0.00002 0.00002 -1.04030 D33 1.04927 0.00000 0.00000 0.00002 0.00002 1.04930 D34 1.04013 0.00000 0.00000 0.00002 0.00002 1.04015 D35 -3.13907 0.00000 0.00000 0.00002 0.00002 -3.13905 D36 -1.04947 0.00000 0.00000 0.00002 0.00002 -1.04945 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000053 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-1.244536D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5139 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5139 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5116 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0935 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,17) 1.4599 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R9 R(5,7) 1.0905 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0897 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0897 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0897 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.1014 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.1017 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.9654 -DE/DX = 0.0 ! ! A4 A(5,1,9) 109.6449 -DE/DX = 0.0 ! ! A5 A(5,1,13) 109.5007 -DE/DX = 0.0 ! ! A6 A(9,1,13) 109.5006 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.773 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.7731 -DE/DX = 0.0 ! ! A9 A(1,2,17) 111.7228 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.7333 -DE/DX = 0.0 ! ! A11 A(3,2,17) 110.3657 -DE/DX = 0.0 ! ! A12 A(4,2,17) 110.3658 -DE/DX = 0.0 ! ! A13 A(1,5,6) 108.2859 -DE/DX = 0.0 ! ! A14 A(1,5,7) 108.8537 -DE/DX = 0.0 ! ! A15 A(1,5,8) 109.0274 -DE/DX = 0.0 ! ! A16 A(6,5,7) 110.0988 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.2447 -DE/DX = 0.0 ! ! A18 A(7,5,8) 110.2838 -DE/DX = 0.0 ! ! A19 A(1,9,10) 108.8538 -DE/DX = 0.0 ! ! A20 A(1,9,11) 108.2857 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.0275 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.0988 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.2835 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.245 -DE/DX = 0.0 ! ! A25 A(1,13,14) 109.0681 -DE/DX = 0.0 ! ! A26 A(1,13,15) 109.0682 -DE/DX = 0.0 ! ! A27 A(1,13,16) 108.46 -DE/DX = 0.0 ! ! A28 A(14,13,15) 110.3226 -DE/DX = 0.0 ! ! A29 A(14,13,16) 109.9426 -DE/DX = 0.0 ! ! A30 A(15,13,16) 109.9425 -DE/DX = 0.0 ! ! A31 L(2,17,18,8,-1) 178.9908 -DE/DX = 0.0 ! ! A32 L(2,17,18,8,-2) 180.5674 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 60.8986 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 178.0866 -DE/DX = 0.0 ! ! D3 D(5,1,2,17) -60.5073 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -178.0932 -DE/DX = 0.0 ! ! D5 D(9,1,2,4) -60.9052 -DE/DX = 0.0 ! ! D6 D(9,1,2,17) 60.5009 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -58.5973 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 58.5907 -DE/DX = 0.0 ! ! D9 D(13,1,2,17) 179.9968 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) -179.0227 -DE/DX = 0.0 ! ! D11 D(2,1,5,7) -59.335 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 61.0135 -DE/DX = 0.0 ! ! D13 D(9,1,5,6) 59.6959 -DE/DX = 0.0 ! ! D14 D(9,1,5,7) 179.3836 -DE/DX = 0.0 ! ! D15 D(9,1,5,8) -60.2679 -DE/DX = 0.0 ! ! D16 D(13,1,5,6) -60.4651 -DE/DX = 0.0 ! ! D17 D(13,1,5,7) 59.2226 -DE/DX = 0.0 ! ! D18 D(13,1,5,8) 179.5711 -DE/DX = 0.0 ! ! D19 D(2,1,9,10) 59.3248 -DE/DX = 0.0 ! ! D20 D(2,1,9,11) 179.0125 -DE/DX = 0.0 ! ! D21 D(2,1,9,12) -61.0234 -DE/DX = 0.0 ! ! D22 D(5,1,9,10) -179.3939 -DE/DX = 0.0 ! ! D23 D(5,1,9,11) -59.7062 -DE/DX = 0.0 ! ! D24 D(5,1,9,12) 60.2579 -DE/DX = 0.0 ! ! D25 D(13,1,9,10) -59.2328 -DE/DX = 0.0 ! ! D26 D(13,1,9,11) 60.4548 -DE/DX = 0.0 ! ! D27 D(13,1,9,12) -179.581 -DE/DX = 0.0 ! ! D28 D(2,1,13,14) -60.2804 -DE/DX = 0.0 ! ! D29 D(2,1,13,15) 60.269 -DE/DX = 0.0 ! ! D30 D(2,1,13,16) 179.9942 -DE/DX = 0.0 ! ! D31 D(5,1,13,14) 179.8443 -DE/DX = 0.0 ! ! D32 D(5,1,13,15) -59.6063 -DE/DX = 0.0 ! ! D33 D(5,1,13,16) 60.1189 -DE/DX = 0.0 ! ! D34 D(9,1,13,14) 59.5951 -DE/DX = 0.0 ! ! D35 D(9,1,13,15) -179.8555 -DE/DX = 0.0 ! ! D36 D(9,1,13,16) -60.1302 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.364003 -0.562807 0.007390 2 6 0 0.142523 0.153386 1.256538 3 1 0 1.235348 0.159413 1.217826 4 1 0 -0.215966 1.185759 1.217881 5 6 0 0.142976 -1.989110 -0.016211 6 1 0 -0.220546 -2.466183 -0.926030 7 1 0 1.233333 -1.975673 -0.010088 8 1 0 -0.233267 -2.514438 0.861198 9 6 0 -1.877729 -0.560248 -0.016061 10 1 0 -2.228511 0.472229 -0.009646 11 1 0 -2.206432 -1.061775 -0.925974 12 1 0 -2.247515 -1.090296 0.861254 13 6 0 0.160620 0.179249 -1.200516 14 1 0 -0.210781 1.204179 -1.177955 15 1 0 1.250736 0.170898 -1.177962 16 1 0 -0.196450 -0.325803 -2.097668 17 6 0 -0.318987 -0.499284 2.478136 18 7 0 -0.696761 -1.033562 3.435491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526392 0.000000 3 H 2.131826 1.093527 0.000000 4 H 2.131827 1.093527 1.777554 0.000000 5 C 1.513910 2.492023 2.707817 3.425144 0.000000 6 H 2.124781 3.428930 3.689105 4.234743 1.089733 7 H 2.132599 2.706862 2.463000 3.688228 1.090457 8 H 2.134232 2.723012 3.071399 3.717388 1.089667 9 C 1.513911 2.492027 3.425148 2.707879 2.474853 10 H 2.132600 2.706785 3.688206 2.462984 3.417921 11 H 2.124779 3.428931 4.234741 3.689103 2.684648 12 H 2.134232 2.723100 3.717425 3.071612 2.700418 13 C 1.511592 2.457256 2.646471 2.646417 2.470763 14 H 2.133250 2.675022 2.987071 2.395912 3.416414 15 H 2.133251 2.674926 2.395865 2.986841 2.691177 16 H 2.124973 3.405175 3.643896 3.643908 2.685938 17 C 2.471973 1.459888 2.106709 2.106710 2.941896 18 N 3.476236 2.619366 3.173999 3.174010 3.678651 6 7 8 9 10 6 H 0.000000 7 H 1.786985 0.000000 8 H 1.787925 1.788944 0.000000 9 C 2.684565 3.417919 2.700500 0.000000 10 H 3.675044 4.239881 3.695882 1.090457 0.000000 11 H 2.432304 3.675056 3.032753 1.089733 1.786985 12 H 3.032499 3.695867 2.466855 1.089667 1.788941 13 C 2.686808 2.685427 3.414932 2.470761 2.685509 14 H 3.679010 3.682504 4.241080 2.691080 2.443753 15 H 3.030236 2.443768 3.683947 3.416414 3.682516 16 H 2.440193 3.020653 3.680539 2.686029 3.020921 17 C 3.932776 3.283394 2.585088 2.941838 3.283166 18 N 4.615414 4.060153 3.005795 3.678576 4.059881 11 12 13 14 15 11 H 0.000000 12 H 1.787928 0.000000 13 C 2.686718 3.414931 0.000000 14 H 3.029961 3.683920 1.090380 0.000000 15 H 3.678993 4.241081 1.090380 1.789888 0.000000 16 H 2.440194 3.680561 1.089706 1.785195 1.785194 17 C 3.932787 2.585116 3.771327 4.034909 4.034876 18 N 4.615440 3.005787 4.868118 5.150489 5.150477 16 17 18 16 H 0.000000 17 C 4.580730 0.000000 18 N 5.600632 1.159609 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 7 0 0.666900 -0.018489 0.000001 2 6 0 -0.468374 1.001816 0.000001 3 1 0 -0.353921 1.628529 0.888783 4 1 0 -0.353913 1.628541 -0.888771 5 6 0 0.586026 -0.886862 1.237463 6 1 0 1.417632 -1.590777 1.216145 7 1 0 0.656519 -0.250195 2.119949 8 1 0 -0.362361 -1.423445 1.233558 9 6 0 0.585950 -0.886957 -1.237390 10 1 0 0.656205 -0.250340 -2.119932 11 1 0 1.417664 -1.590747 -1.216159 12 1 0 -0.362358 -1.423676 -1.233297 13 6 0 1.974820 0.739309 -0.000071 14 1 0 2.026884 1.359919 -0.895091 15 1 0 2.026856 1.360141 0.894797 16 1 0 2.791562 0.017927 0.000032 17 6 0 -1.776802 0.354292 -0.000008 18 7 0 -2.805541 -0.180862 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765764 1.7564377 1.7396925 ********************************************************************** 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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67044 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853251 0.221244 -0.031022 -0.031022 0.229814 -0.028147 2 C 0.221244 5.056407 0.386243 0.386243 -0.042349 0.003877 3 H -0.031022 0.386243 0.471654 -0.020930 -0.002917 -0.000047 4 H -0.031022 0.386243 -0.020930 0.471655 0.003578 -0.000144 5 C 0.229814 -0.042349 -0.002917 0.003578 4.953241 0.389953 6 H -0.028147 0.003877 -0.000047 -0.000144 0.389953 0.490776 7 H -0.029743 -0.001305 0.003120 0.000016 0.388589 -0.022774 8 H -0.027985 -0.006126 -0.000257 0.000103 0.387882 -0.020524 9 C 0.229812 -0.042347 0.003578 -0.002918 -0.044243 -0.003285 10 H -0.029743 -0.001304 0.000016 0.003119 0.003663 0.000030 11 H -0.028147 0.003877 -0.000144 -0.000047 -0.003286 0.003275 12 H -0.027984 -0.006126 0.000103 -0.000257 -0.002683 -0.000364 13 C 0.234965 -0.045879 -0.002247 -0.002246 -0.043509 -0.002942 14 H -0.028731 -0.003099 -0.000470 0.003455 0.003738 0.000032 15 H -0.028731 -0.003098 0.003455 -0.000471 -0.002932 -0.000404 16 H -0.028042 0.003615 -0.000018 -0.000018 -0.003010 0.002966 17 C -0.037547 0.258836 -0.029257 -0.029258 -0.005726 0.000176 18 N -0.001096 -0.080164 -0.000374 -0.000374 -0.001584 0.000025 7 8 9 10 11 12 1 N -0.029743 -0.027985 0.229812 -0.029743 -0.028147 -0.027984 2 C -0.001305 -0.006126 -0.042347 -0.001304 0.003877 -0.006126 3 H 0.003120 -0.000257 0.003578 0.000016 -0.000144 0.000103 4 H 0.000016 0.000103 -0.002918 0.003119 -0.000047 -0.000257 5 C 0.388589 0.387882 -0.044243 0.003663 -0.003286 -0.002683 6 H -0.022774 -0.020524 -0.003285 0.000030 0.003275 -0.000364 7 H 0.497750 -0.021642 0.003663 -0.000188 0.000030 0.000029 8 H -0.021642 0.469174 -0.002684 0.000029 -0.000363 0.002661 9 C 0.003663 -0.002684 4.953240 0.388590 0.389953 0.387882 10 H -0.000188 0.000029 0.388590 0.497748 -0.022774 -0.021642 11 H 0.000030 -0.000363 0.389953 -0.022774 0.490778 -0.020525 12 H 0.000029 0.002661 0.387882 -0.021642 -0.020525 0.469173 13 C -0.002727 0.003515 -0.043510 -0.002728 -0.002941 0.003515 14 H 0.000011 -0.000174 -0.002931 0.003107 -0.000405 0.000025 15 H 0.003106 0.000025 0.003738 0.000011 0.000032 -0.000174 16 H -0.000379 -0.000007 -0.003011 -0.000379 0.002966 -0.000007 17 C -0.001203 0.009685 -0.005725 -0.001204 0.000176 0.009684 18 N -0.000019 0.002227 -0.001584 -0.000019 0.000025 0.002227 13 14 15 16 17 18 1 N 0.234965 -0.028731 -0.028731 -0.028042 -0.037547 -0.001096 2 C -0.045879 -0.003099 -0.003098 0.003615 0.258836 -0.080164 3 H -0.002247 -0.000470 0.003455 -0.000018 -0.029257 -0.000374 4 H -0.002246 0.003455 -0.000471 -0.000018 -0.029258 -0.000374 5 C -0.043509 0.003738 -0.002932 -0.003010 -0.005726 -0.001584 6 H -0.002942 0.000032 -0.000404 0.002966 0.000176 0.000025 7 H -0.002727 0.000011 0.003106 -0.000379 -0.001203 -0.000019 8 H 0.003515 -0.000174 0.000025 -0.000007 0.009685 0.002227 9 C -0.043510 -0.002931 0.003738 -0.003011 -0.005725 -0.001584 10 H -0.002728 0.003107 0.000011 -0.000379 -0.001204 -0.000019 11 H -0.002941 -0.000405 0.000032 0.002966 0.000176 0.000025 12 H 0.003515 0.000025 -0.000174 -0.000007 0.009684 0.002227 13 C 4.926305 0.389360 0.389359 0.391931 0.004182 -0.000043 14 H 0.389360 0.495959 -0.023096 -0.022245 0.000126 0.000001 15 H 0.389359 -0.023096 0.495962 -0.022245 0.000126 0.000001 16 H 0.391931 -0.022245 -0.022245 0.488265 -0.000216 0.000000 17 C 0.004182 0.000126 0.000126 -0.000216 4.680691 0.792321 18 N -0.000043 0.000001 0.000001 0.000000 0.792321 6.682903 Mulliken atomic charges: 1 1 N -0.411144 2 C -0.088545 3 H 0.219515 4 H 0.219514 5 C -0.208219 6 H 0.187521 7 H 0.183667 8 H 0.204460 9 C -0.208217 10 H 0.183668 11 H 0.187520 12 H 0.204460 13 C -0.194361 14 H 0.185336 15 H 0.185334 16 H 0.189833 17 C 0.354131 18 N -0.394473 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411144 2 C 0.350484 5 C 0.367429 9 C 0.367431 13 C 0.366142 17 C 0.354131 18 N -0.394473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.2007 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9023 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5058 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0477 YYY= 1.2373 ZZZ= 0.0001 XYY= 5.5353 XXY= 5.1575 XXZ= -0.0001 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2118 YYYY= -189.5972 ZZZZ= -178.0659 XXXY= -9.8146 XXXZ= -0.0007 YYYX= -3.1015 YYYZ= 0.0010 ZZZX= 0.0005 ZZZY= -0.0006 XXYY= -126.8887 XXZZ= -134.7300 YYZZ= -55.9447 XXYZ= -0.0005 YYXZ= 0.0002 ZZXY= -0.0608 N-N= 3.159058856246D+02 E-N=-1.330070749626D+03 KE= 3.033943388104D+02 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\25 -Jan-2013\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=g rid=ultrafine\\cyano ammonium opt + freq\\1,1\N,-0.3640026017,-0.56280 67126,0.0073896055\C,0.1425230197,0.1533858543,1.2565378302\H,1.235348 3621,0.1594125561,1.2178259955\H,-0.2159655594,1.1857585663,1.21788104 97\C,0.1429756164,-1.989109783,-0.0162106034\H,-0.2205460587,-2.466182 611,-0.9260302451\H,1.2333327911,-1.975673327,-0.0100877178\H,-0.23326 72667,-2.5144375903,0.8611984049\C,-1.8777294543,-0.5602477179,-0.0160 608484\H,-2.2285114905,0.4722287791,-0.0096458988\H,-2.206432052,-1.06 1775391,-0.9259744444\H,-2.2475149709,-1.0902960184,0.8612536989\C,0.1 606204106,0.17924885,-1.2005158161\H,-0.2107813011,1.204178625,-1.1779 546985\H,1.2507355701,0.1708978789,-1.1779620736\H,-0.1964502348,-0.32 58028477,-2.0976677528\C,-0.3189872448,-0.4992843767,2.4781359669\N,-0 .6967605774,-1.0335617225,3.4354908474\\Version=EM64L-G09RevC.01\State =1-A\HF=-306.3937638\RMSD=5.025e-09\RMSF=8.055e-07\Dipole=0.3820879,0. 5404363,-2.1690768\Quadrupole=1.4230654,1.5226338,-2.9456992,0.1410576 ,1.1416315,1.6146214\PG=C01 [X(C5H11N2)]\\@ SOME PEOPLE TRY TO PULL THE WOOL OVER YOUR EYES USING THE WRONG YARN. Job cpu time: 0 days 0 hours 28 minutes 37.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 14:55:15 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------------- cyano ammonium opt + freq ------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.3640026017,-0.5628067126,0.0073896055 C,0,0.1425230197,0.1533858543,1.2565378302 H,0,1.2353483621,0.1594125561,1.2178259955 H,0,-0.2159655594,1.1857585663,1.2178810497 C,0,0.1429756164,-1.989109783,-0.0162106034 H,0,-0.2205460587,-2.466182611,-0.9260302451 H,0,1.2333327911,-1.975673327,-0.0100877178 H,0,-0.2332672667,-2.5144375903,0.8611984049 C,0,-1.8777294543,-0.5602477179,-0.0160608484 H,0,-2.2285114905,0.4722287791,-0.0096458988 H,0,-2.206432052,-1.061775391,-0.9259744444 H,0,-2.2475149709,-1.0902960184,0.8612536989 C,0,0.1606204106,0.17924885,-1.2005158161 H,0,-0.2107813011,1.204178625,-1.1779546985 H,0,1.2507355701,0.1708978789,-1.1779620736 H,0,-0.1964502348,-0.3258028477,-2.0976677528 C,0,-0.3189872448,-0.4992843767,2.4781359669 N,0,-0.6967605774,-1.0335617225,3.4354908474 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5264 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5139 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5139 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.5116 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0935 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.4599 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.1596 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 110.1014 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.1017 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 107.9654 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 109.6449 calculate D2E/DX2 analytically ! ! A5 A(5,1,13) 109.5007 calculate D2E/DX2 analytically ! ! A6 A(9,1,13) 109.5006 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.773 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 107.7731 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 111.7228 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.7333 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 110.3657 calculate D2E/DX2 analytically ! ! A12 A(4,2,17) 110.3658 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 108.2859 calculate D2E/DX2 analytically ! ! A14 A(1,5,7) 108.8537 calculate D2E/DX2 analytically ! ! A15 A(1,5,8) 109.0274 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 110.0988 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 110.2447 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 110.2838 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 108.8538 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 108.2857 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.0275 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.0988 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.2835 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.245 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 109.0681 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 109.0682 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 108.46 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 110.3226 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 109.9426 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 109.9425 calculate D2E/DX2 analytically ! ! A31 L(2,17,18,8,-1) 178.9908 calculate D2E/DX2 analytically ! ! A32 L(2,17,18,8,-2) 180.5674 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 60.8986 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 178.0866 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,17) -60.5073 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -178.0932 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,4) -60.9052 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,17) 60.5009 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -58.5973 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,4) 58.5907 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,17) 179.9968 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) -179.0227 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,7) -59.335 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,8) 61.0135 calculate D2E/DX2 analytically ! ! D13 D(9,1,5,6) 59.6959 calculate D2E/DX2 analytically ! ! D14 D(9,1,5,7) 179.3836 calculate D2E/DX2 analytically ! ! D15 D(9,1,5,8) -60.2679 calculate D2E/DX2 analytically ! ! D16 D(13,1,5,6) -60.4651 calculate D2E/DX2 analytically ! ! D17 D(13,1,5,7) 59.2226 calculate D2E/DX2 analytically ! ! D18 D(13,1,5,8) 179.5711 calculate D2E/DX2 analytically ! ! D19 D(2,1,9,10) 59.3248 calculate D2E/DX2 analytically ! ! D20 D(2,1,9,11) 179.0125 calculate D2E/DX2 analytically ! ! D21 D(2,1,9,12) -61.0234 calculate D2E/DX2 analytically ! ! D22 D(5,1,9,10) -179.3939 calculate D2E/DX2 analytically ! ! D23 D(5,1,9,11) -59.7062 calculate D2E/DX2 analytically ! ! D24 D(5,1,9,12) 60.2579 calculate D2E/DX2 analytically ! ! D25 D(13,1,9,10) -59.2328 calculate D2E/DX2 analytically ! ! D26 D(13,1,9,11) 60.4548 calculate D2E/DX2 analytically ! ! D27 D(13,1,9,12) -179.581 calculate D2E/DX2 analytically ! ! D28 D(2,1,13,14) -60.2804 calculate D2E/DX2 analytically ! ! D29 D(2,1,13,15) 60.269 calculate D2E/DX2 analytically ! ! D30 D(2,1,13,16) 179.9942 calculate D2E/DX2 analytically ! ! D31 D(5,1,13,14) 179.8443 calculate D2E/DX2 analytically ! ! D32 D(5,1,13,15) -59.6063 calculate D2E/DX2 analytically ! ! D33 D(5,1,13,16) 60.1189 calculate D2E/DX2 analytically ! ! D34 D(9,1,13,14) 59.5951 calculate D2E/DX2 analytically ! ! D35 D(9,1,13,15) -179.8555 calculate D2E/DX2 analytically ! ! D36 D(9,1,13,16) -60.1302 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.364003 -0.562807 0.007390 2 6 0 0.142523 0.153386 1.256538 3 1 0 1.235348 0.159413 1.217826 4 1 0 -0.215966 1.185759 1.217881 5 6 0 0.142976 -1.989110 -0.016211 6 1 0 -0.220546 -2.466183 -0.926030 7 1 0 1.233333 -1.975673 -0.010088 8 1 0 -0.233267 -2.514438 0.861198 9 6 0 -1.877729 -0.560248 -0.016061 10 1 0 -2.228511 0.472229 -0.009646 11 1 0 -2.206432 -1.061775 -0.925974 12 1 0 -2.247515 -1.090296 0.861254 13 6 0 0.160620 0.179249 -1.200516 14 1 0 -0.210781 1.204179 -1.177955 15 1 0 1.250736 0.170898 -1.177962 16 1 0 -0.196450 -0.325803 -2.097668 17 6 0 -0.318987 -0.499284 2.478136 18 7 0 -0.696761 -1.033562 3.435491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.526392 0.000000 3 H 2.131826 1.093527 0.000000 4 H 2.131827 1.093527 1.777554 0.000000 5 C 1.513910 2.492023 2.707817 3.425144 0.000000 6 H 2.124781 3.428930 3.689105 4.234743 1.089733 7 H 2.132599 2.706862 2.463000 3.688228 1.090457 8 H 2.134232 2.723012 3.071399 3.717388 1.089667 9 C 1.513911 2.492027 3.425148 2.707879 2.474853 10 H 2.132600 2.706785 3.688206 2.462984 3.417921 11 H 2.124779 3.428931 4.234741 3.689103 2.684648 12 H 2.134232 2.723100 3.717425 3.071612 2.700418 13 C 1.511592 2.457256 2.646471 2.646417 2.470763 14 H 2.133250 2.675022 2.987071 2.395912 3.416414 15 H 2.133251 2.674926 2.395865 2.986841 2.691177 16 H 2.124973 3.405175 3.643896 3.643908 2.685938 17 C 2.471973 1.459888 2.106709 2.106710 2.941896 18 N 3.476236 2.619366 3.173999 3.174010 3.678651 6 7 8 9 10 6 H 0.000000 7 H 1.786985 0.000000 8 H 1.787925 1.788944 0.000000 9 C 2.684565 3.417919 2.700500 0.000000 10 H 3.675044 4.239881 3.695882 1.090457 0.000000 11 H 2.432304 3.675056 3.032753 1.089733 1.786985 12 H 3.032499 3.695867 2.466855 1.089667 1.788941 13 C 2.686808 2.685427 3.414932 2.470761 2.685509 14 H 3.679010 3.682504 4.241080 2.691080 2.443753 15 H 3.030236 2.443768 3.683947 3.416414 3.682516 16 H 2.440193 3.020653 3.680539 2.686029 3.020921 17 C 3.932776 3.283394 2.585088 2.941838 3.283166 18 N 4.615414 4.060153 3.005795 3.678576 4.059881 11 12 13 14 15 11 H 0.000000 12 H 1.787928 0.000000 13 C 2.686718 3.414931 0.000000 14 H 3.029961 3.683920 1.090380 0.000000 15 H 3.678993 4.241081 1.090380 1.789888 0.000000 16 H 2.440194 3.680561 1.089706 1.785195 1.785194 17 C 3.932787 2.585116 3.771327 4.034909 4.034876 18 N 4.615440 3.005787 4.868118 5.150489 5.150477 16 17 18 16 H 0.000000 17 C 4.580730 0.000000 18 N 5.600632 1.159609 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 7 0 0.666900 -0.018489 0.000001 2 6 0 -0.468374 1.001816 0.000001 3 1 0 -0.353921 1.628529 0.888783 4 1 0 -0.353913 1.628541 -0.888771 5 6 0 0.586026 -0.886862 1.237463 6 1 0 1.417632 -1.590777 1.216145 7 1 0 0.656519 -0.250195 2.119949 8 1 0 -0.362361 -1.423445 1.233558 9 6 0 0.585950 -0.886957 -1.237390 10 1 0 0.656205 -0.250340 -2.119932 11 1 0 1.417664 -1.590747 -1.216159 12 1 0 -0.362358 -1.423676 -1.233297 13 6 0 1.974820 0.739309 -0.000071 14 1 0 2.026884 1.359919 -0.895091 15 1 0 2.026856 1.360141 0.894797 16 1 0 2.791562 0.017927 0.000032 17 6 0 -1.776802 0.354292 -0.000008 18 7 0 -2.805541 -0.180862 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765764 1.7564377 1.7396925 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 315.9058856246 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 checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=85542266. SCF Done: E(RB3LYP) = -306.393763831 A.U. after 1 cycles Convg = 0.1952D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 160 NBasis= 160 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 160 NOA= 27 NOB= 27 NVA= 133 NVB= 133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=83780491. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 6.30D-15 1.75D-09 XBig12= 5.27D+01 3.81D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.30D-15 1.75D-09 XBig12= 2.25D+01 1.70D+00. 54 vectors produced by pass 2 Test12= 6.30D-15 1.75D-09 XBig12= 3.05D-01 7.32D-02. 54 vectors produced by pass 3 Test12= 6.30D-15 1.75D-09 XBig12= 4.93D-04 2.86D-03. 54 vectors produced by pass 4 Test12= 6.30D-15 1.75D-09 XBig12= 6.13D-07 1.45D-04. 23 vectors produced by pass 5 Test12= 6.30D-15 1.75D-09 XBig12= 6.05D-10 5.11D-06. 3 vectors produced by pass 6 Test12= 6.30D-15 1.75D-09 XBig12= 5.12D-13 1.69D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 1.75D-09 XBig12= 3.03D-16 3.25D-09. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 59.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07876 -0.97240 Alpha occ. eigenvalues -- -0.94005 -0.93738 -0.83533 -0.74401 -0.72367 Alpha occ. eigenvalues -- -0.71781 -0.66918 -0.65224 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60036 -0.59333 -0.59177 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18183 -0.14118 -0.12381 -0.08298 -0.07808 Alpha virt. eigenvalues -- -0.07107 -0.06115 -0.04149 -0.03692 -0.03557 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01672 0.00411 0.01292 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27895 Alpha virt. eigenvalues -- 0.27957 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41894 0.44265 0.47140 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52643 0.54753 0.57855 0.58818 Alpha virt. eigenvalues -- 0.60940 0.61921 0.63651 0.64205 0.66896 Alpha virt. eigenvalues -- 0.68196 0.68247 0.69544 0.71482 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77622 0.77825 0.80149 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99768 1.02748 1.09795 Alpha virt. eigenvalues -- 1.24654 1.25280 1.26100 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30689 1.34489 1.37104 1.45171 1.52360 Alpha virt. eigenvalues -- 1.55027 1.60004 1.60936 1.61381 1.63369 Alpha virt. eigenvalues -- 1.65754 1.66703 1.68696 1.68959 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81553 1.82005 1.82651 1.83825 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89076 1.89091 1.90518 Alpha virt. eigenvalues -- 1.90879 1.92028 1.94658 1.97168 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20414 2.21351 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43288 2.43652 Alpha virt. eigenvalues -- 2.45536 2.46556 2.47905 2.49433 2.53354 Alpha virt. eigenvalues -- 2.61615 2.65556 2.67044 2.67452 2.71158 Alpha virt. eigenvalues -- 2.71236 2.73172 2.76835 2.80024 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03352 3.15005 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21974 3.22346 3.23270 3.29896 Alpha virt. eigenvalues -- 3.31094 3.90478 3.97323 4.09731 4.30694 Alpha virt. eigenvalues -- 4.32286 4.33552 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.853252 0.221244 -0.031022 -0.031022 0.229814 -0.028147 2 C 0.221244 5.056407 0.386243 0.386243 -0.042349 0.003877 3 H -0.031022 0.386243 0.471654 -0.020930 -0.002917 -0.000047 4 H -0.031022 0.386243 -0.020930 0.471655 0.003578 -0.000144 5 C 0.229814 -0.042349 -0.002917 0.003578 4.953241 0.389953 6 H -0.028147 0.003877 -0.000047 -0.000144 0.389953 0.490776 7 H -0.029743 -0.001305 0.003120 0.000016 0.388589 -0.022774 8 H -0.027985 -0.006126 -0.000257 0.000103 0.387882 -0.020524 9 C 0.229812 -0.042347 0.003578 -0.002918 -0.044243 -0.003285 10 H -0.029743 -0.001304 0.000016 0.003119 0.003663 0.000030 11 H -0.028147 0.003877 -0.000144 -0.000047 -0.003286 0.003275 12 H -0.027984 -0.006126 0.000103 -0.000257 -0.002683 -0.000364 13 C 0.234965 -0.045879 -0.002247 -0.002246 -0.043509 -0.002942 14 H -0.028731 -0.003099 -0.000470 0.003455 0.003738 0.000032 15 H -0.028731 -0.003098 0.003455 -0.000471 -0.002932 -0.000404 16 H -0.028042 0.003615 -0.000018 -0.000018 -0.003010 0.002966 17 C -0.037547 0.258836 -0.029257 -0.029258 -0.005726 0.000176 18 N -0.001096 -0.080164 -0.000374 -0.000374 -0.001584 0.000025 7 8 9 10 11 12 1 N -0.029743 -0.027985 0.229812 -0.029743 -0.028147 -0.027984 2 C -0.001305 -0.006126 -0.042347 -0.001304 0.003877 -0.006126 3 H 0.003120 -0.000257 0.003578 0.000016 -0.000144 0.000103 4 H 0.000016 0.000103 -0.002918 0.003119 -0.000047 -0.000257 5 C 0.388589 0.387882 -0.044243 0.003663 -0.003286 -0.002683 6 H -0.022774 -0.020524 -0.003285 0.000030 0.003275 -0.000364 7 H 0.497750 -0.021642 0.003663 -0.000188 0.000030 0.000029 8 H -0.021642 0.469174 -0.002684 0.000029 -0.000363 0.002661 9 C 0.003663 -0.002684 4.953240 0.388590 0.389953 0.387882 10 H -0.000188 0.000029 0.388590 0.497748 -0.022774 -0.021642 11 H 0.000030 -0.000363 0.389953 -0.022774 0.490778 -0.020525 12 H 0.000029 0.002661 0.387882 -0.021642 -0.020525 0.469173 13 C -0.002727 0.003515 -0.043510 -0.002728 -0.002941 0.003515 14 H 0.000011 -0.000174 -0.002931 0.003107 -0.000405 0.000025 15 H 0.003106 0.000025 0.003738 0.000011 0.000032 -0.000174 16 H -0.000379 -0.000007 -0.003011 -0.000379 0.002966 -0.000007 17 C -0.001203 0.009685 -0.005725 -0.001204 0.000176 0.009684 18 N -0.000019 0.002227 -0.001584 -0.000019 0.000025 0.002227 13 14 15 16 17 18 1 N 0.234965 -0.028731 -0.028731 -0.028042 -0.037547 -0.001096 2 C -0.045879 -0.003099 -0.003098 0.003615 0.258836 -0.080164 3 H -0.002247 -0.000470 0.003455 -0.000018 -0.029257 -0.000374 4 H -0.002246 0.003455 -0.000471 -0.000018 -0.029258 -0.000374 5 C -0.043509 0.003738 -0.002932 -0.003010 -0.005726 -0.001584 6 H -0.002942 0.000032 -0.000404 0.002966 0.000176 0.000025 7 H -0.002727 0.000011 0.003106 -0.000379 -0.001203 -0.000019 8 H 0.003515 -0.000174 0.000025 -0.000007 0.009685 0.002227 9 C -0.043510 -0.002931 0.003738 -0.003011 -0.005725 -0.001584 10 H -0.002728 0.003107 0.000011 -0.000379 -0.001204 -0.000019 11 H -0.002941 -0.000405 0.000032 0.002966 0.000176 0.000025 12 H 0.003515 0.000025 -0.000174 -0.000007 0.009684 0.002227 13 C 4.926305 0.389360 0.389359 0.391931 0.004182 -0.000043 14 H 0.389360 0.495959 -0.023096 -0.022245 0.000126 0.000001 15 H 0.389359 -0.023096 0.495962 -0.022245 0.000126 0.000001 16 H 0.391931 -0.022245 -0.022245 0.488265 -0.000216 0.000000 17 C 0.004182 0.000126 0.000126 -0.000216 4.680691 0.792321 18 N -0.000043 0.000001 0.000001 0.000000 0.792321 6.682904 Mulliken atomic charges: 1 1 N -0.411145 2 C -0.088545 3 H 0.219515 4 H 0.219514 5 C -0.208219 6 H 0.187521 7 H 0.183667 8 H 0.204460 9 C -0.208217 10 H 0.183668 11 H 0.187520 12 H 0.204460 13 C -0.194361 14 H 0.185336 15 H 0.185334 16 H 0.189833 17 C 0.354131 18 N -0.394474 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.411145 2 C 0.350484 5 C 0.367430 9 C 0.367431 13 C 0.366142 17 C 0.354131 18 N -0.394474 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.362117 2 C 0.364631 3 H 0.057253 4 H 0.057253 5 C 0.163489 6 H 0.059283 7 H 0.053179 8 H 0.072382 9 C 0.163488 10 H 0.053179 11 H 0.059283 12 H 0.072382 13 C 0.196354 14 H 0.054113 15 H 0.054112 16 H 0.057176 17 C -0.058234 18 N -0.117208 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.362117 2 C 0.479138 3 H 0.000000 4 H 0.000000 5 C 0.348333 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.348332 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.361754 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 C -0.058234 18 N -0.117208 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 802.2007 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6749 Y= 1.0109 Z= 0.0000 Tot= 5.7642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9023 YY= -33.6705 ZZ= -34.6167 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5058 YY= 2.7260 ZZ= 1.7798 XY= -1.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 47.0477 YYY= 1.2373 ZZZ= 0.0001 XYY= 5.5352 XXY= 5.1575 XXZ= -0.0001 XZZ= 5.7463 YZZ= -0.9983 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.2118 YYYY= -189.5972 ZZZZ= -178.0659 XXXY= -9.8146 XXXZ= -0.0007 YYYX= -3.1015 YYYZ= 0.0010 ZZZX= 0.0005 ZZZY= -0.0006 XXYY= -126.8886 XXZZ= -134.7300 YYZZ= -55.9447 XXYZ= -0.0005 YYXZ= 0.0002 ZZXY= -0.0608 N-N= 3.159058856246D+02 E-N=-1.330070752768D+03 KE= 3.033943399286D+02 Exact polarizability: 70.476 4.180 54.501 0.000 0.000 52.336 Approx polarizability: 102.546 12.616 79.841 0.000 0.000 72.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6617 -0.0007 -0.0006 0.0007 7.1427 9.6736 Low frequencies --- 91.7721 154.0280 210.9257 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 91.7669 154.0279 210.9253 Red. masses -- 3.0513 5.3776 1.0735 Frc consts -- 0.0151 0.0752 0.0281 IR Inten -- 6.1555 8.5328 0.3910 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.06 -0.06 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.19 -0.04 -0.17 0.00 0.00 0.00 0.02 3 1 -0.04 -0.16 0.31 -0.07 -0.16 0.00 0.02 0.01 0.00 4 1 0.04 0.16 0.31 -0.07 -0.16 0.00 -0.02 -0.01 0.00 5 6 0.15 0.01 0.07 0.19 -0.08 -0.01 0.02 0.01 0.01 6 1 0.08 -0.07 -0.08 0.29 0.04 -0.01 0.21 0.22 0.17 7 1 0.37 0.01 0.05 0.10 -0.08 0.00 -0.28 0.05 0.01 8 1 0.10 0.10 0.24 0.26 -0.21 -0.01 0.16 -0.23 -0.12 9 6 -0.15 -0.01 0.07 0.19 -0.08 0.01 -0.02 -0.01 0.01 10 1 -0.37 -0.01 0.05 0.10 -0.08 0.00 0.28 -0.05 0.01 11 1 -0.08 0.07 -0.08 0.29 0.04 0.01 -0.21 -0.22 0.17 12 1 -0.10 -0.10 0.24 0.26 -0.21 0.01 -0.16 0.23 -0.12 13 6 0.00 0.00 -0.12 -0.05 0.13 0.00 0.00 0.00 -0.03 14 1 -0.06 -0.09 -0.19 -0.15 0.14 0.00 -0.17 0.26 0.15 15 1 0.06 0.09 -0.19 -0.15 0.14 0.00 0.17 -0.26 0.15 16 1 0.00 0.00 -0.10 0.06 0.26 0.00 0.00 0.00 -0.40 17 6 0.00 0.00 -0.02 -0.08 -0.10 0.00 0.00 0.00 0.03 18 7 0.00 0.00 -0.26 -0.30 0.33 0.00 0.00 0.00 -0.04 4 5 6 A A A Frequencies -- 283.9914 285.2910 327.7498 Red. masses -- 1.0428 1.0464 2.9798 Frc consts -- 0.0496 0.0502 0.1886 IR Inten -- 0.0880 0.0614 0.7253 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.01 0.01 0.00 0.03 0.04 0.00 2 6 0.00 0.00 -0.04 -0.02 -0.01 0.00 -0.05 -0.06 0.00 3 1 -0.01 0.04 -0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 4 1 0.01 -0.04 -0.06 -0.03 -0.01 0.00 -0.13 -0.04 0.00 5 6 -0.01 0.01 0.01 0.02 0.01 0.01 0.00 0.16 0.08 6 1 -0.15 -0.16 -0.11 -0.21 -0.25 -0.20 0.03 0.19 0.24 7 1 0.24 -0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 -0.01 8 1 -0.11 0.20 0.14 -0.15 0.31 0.22 0.02 0.12 0.10 9 6 0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 0.16 -0.08 10 1 -0.24 0.01 0.00 0.43 -0.02 0.00 -0.09 0.29 0.01 11 1 0.15 0.16 -0.11 -0.21 -0.25 0.20 0.03 0.19 -0.24 12 1 0.11 -0.20 0.14 -0.15 0.31 -0.22 0.02 0.12 -0.10 13 6 0.00 0.00 0.02 0.01 0.01 0.00 0.16 -0.17 0.00 14 1 -0.18 0.35 0.25 0.01 0.01 0.00 0.30 -0.18 0.00 15 1 0.18 -0.35 0.25 0.01 0.01 0.00 0.30 -0.18 0.00 16 1 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 -0.35 0.00 17 6 0.00 0.00 -0.03 -0.01 -0.03 0.00 -0.02 -0.18 0.00 18 7 0.00 0.00 0.01 -0.03 0.00 0.00 -0.13 0.01 0.00 7 8 9 A A A Frequencies -- 352.1267 378.2168 416.7174 Red. masses -- 2.8549 2.6799 3.5578 Frc consts -- 0.2086 0.2259 0.3640 IR Inten -- 0.0357 0.0473 0.3635 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.00 0.01 0.08 -0.02 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.10 0.12 -0.11 0.00 3 1 -0.12 0.09 -0.18 -0.22 -0.38 0.41 0.03 -0.10 0.00 4 1 0.12 -0.09 -0.18 0.22 0.38 0.41 0.03 -0.10 0.00 5 6 0.19 -0.04 0.02 -0.05 0.00 0.02 -0.16 0.01 0.01 6 1 0.31 0.09 -0.10 -0.04 0.02 0.09 -0.27 -0.11 0.16 7 1 0.20 -0.06 0.03 -0.13 0.01 0.02 -0.22 0.03 0.00 8 1 0.28 -0.19 0.10 -0.04 -0.01 -0.05 -0.24 0.16 -0.13 9 6 -0.19 0.04 0.02 0.05 0.00 0.02 -0.16 0.01 -0.01 10 1 -0.20 0.06 0.03 0.13 -0.01 0.02 -0.22 0.03 0.00 11 1 -0.31 -0.09 -0.10 0.04 -0.02 0.09 -0.27 -0.11 -0.16 12 1 -0.28 0.19 0.10 0.04 0.01 -0.05 -0.24 0.16 0.13 13 6 0.00 0.00 0.16 0.00 0.00 -0.08 -0.01 0.16 0.00 14 1 0.13 0.02 0.18 -0.10 0.01 -0.07 -0.15 0.18 0.00 15 1 -0.13 -0.02 0.18 0.10 -0.01 -0.07 -0.15 0.18 0.00 16 1 0.00 0.00 0.26 0.00 0.00 -0.18 0.13 0.33 0.00 17 6 0.00 0.00 -0.20 0.00 0.00 -0.31 0.21 -0.24 0.00 18 7 0.00 0.00 0.07 0.00 0.00 0.16 0.04 0.11 0.00 10 11 12 A A A Frequencies -- 435.4694 442.9564 570.7256 Red. masses -- 2.6562 2.2902 4.0957 Frc consts -- 0.2968 0.2648 0.7860 IR Inten -- 0.9268 0.0323 1.7431 Atom AN X Y Z X Y Z X Y Z 1 7 -0.05 -0.15 0.00 0.00 0.00 0.15 0.19 -0.09 0.00 2 6 0.06 -0.06 0.00 0.00 0.00 -0.08 0.02 -0.11 0.00 3 1 0.14 -0.07 -0.01 -0.05 0.25 -0.25 0.11 -0.11 -0.02 4 1 0.14 -0.07 0.01 0.05 -0.25 -0.25 0.11 -0.11 0.02 5 6 0.03 0.05 0.18 -0.03 -0.15 0.09 -0.05 -0.03 0.07 6 1 0.06 0.08 0.30 -0.03 -0.16 -0.01 -0.15 -0.16 0.31 7 1 0.08 0.29 0.01 -0.05 -0.28 0.18 -0.17 0.05 0.02 8 1 0.04 0.03 0.38 -0.04 -0.14 -0.04 -0.14 0.13 -0.09 9 6 0.03 0.05 -0.18 0.03 0.15 0.09 -0.05 -0.03 -0.07 10 1 0.08 0.29 -0.01 0.05 0.28 0.18 -0.17 0.05 -0.02 11 1 0.06 0.08 -0.30 0.03 0.16 -0.01 -0.15 -0.16 -0.31 12 1 0.04 0.03 -0.38 0.04 0.14 -0.04 -0.14 0.13 0.09 13 6 -0.17 -0.02 0.00 0.00 0.00 -0.14 0.22 0.15 0.00 14 1 -0.26 0.00 0.01 -0.20 -0.14 -0.26 0.10 0.16 0.00 15 1 -0.26 0.00 -0.01 0.20 0.14 -0.26 0.10 0.16 0.00 16 1 -0.06 0.11 0.00 0.00 0.00 -0.24 0.32 0.26 0.00 17 6 0.02 0.08 0.00 0.00 0.00 -0.03 -0.24 0.22 0.00 18 7 0.07 0.01 0.00 0.00 0.00 0.00 -0.09 -0.12 0.00 13 14 15 A A A Frequencies -- 745.7327 895.3713 911.6701 Red. masses -- 4.2057 3.2326 2.6634 Frc consts -- 1.3780 1.5269 1.3043 IR Inten -- 0.2548 28.0445 19.5092 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.05 0.00 0.23 -0.11 0.00 0.00 0.00 0.21 2 6 -0.14 0.27 0.00 -0.06 0.25 0.00 0.00 0.00 0.14 3 1 -0.22 0.25 0.03 0.00 0.19 0.04 -0.09 0.46 -0.17 4 1 -0.22 0.25 -0.03 0.00 0.19 -0.04 0.09 -0.46 -0.17 5 6 -0.01 -0.16 0.23 0.05 0.01 -0.05 0.01 0.13 -0.14 6 1 0.03 -0.11 0.12 -0.08 -0.16 0.27 -0.03 0.07 -0.16 7 1 0.02 -0.18 0.25 -0.09 0.10 -0.10 -0.03 -0.07 0.01 8 1 0.00 -0.19 0.23 -0.05 0.20 -0.21 0.02 0.11 -0.21 9 6 -0.01 -0.16 -0.23 0.05 0.01 0.05 -0.01 -0.13 -0.14 10 1 0.02 -0.18 -0.25 -0.09 0.10 0.10 0.03 0.07 0.01 11 1 0.03 -0.11 -0.12 -0.08 -0.16 -0.27 0.03 -0.07 -0.16 12 1 0.00 -0.19 -0.23 -0.05 0.20 0.21 -0.02 -0.11 -0.21 13 6 0.13 0.08 0.00 -0.14 -0.13 0.00 0.00 0.00 0.05 14 1 0.13 0.09 0.00 -0.32 -0.07 0.03 -0.23 -0.15 -0.07 15 1 0.13 0.09 0.00 -0.32 -0.07 -0.03 0.23 0.15 -0.07 16 1 0.13 0.08 0.00 0.17 0.22 0.00 0.00 0.00 -0.08 17 6 0.06 -0.10 0.00 -0.02 -0.07 0.00 0.00 0.00 -0.07 18 7 0.00 0.03 0.00 -0.07 -0.02 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 963.1930 990.3295 1008.2270 Red. masses -- 2.8952 2.9497 1.5834 Frc consts -- 1.5825 1.7045 0.9483 IR Inten -- 14.4371 20.3159 2.1673 Atom AN X Y Z X Y Z X Y Z 1 7 0.10 0.22 0.00 -0.10 -0.04 0.00 0.00 0.00 -0.09 2 6 0.17 -0.04 0.00 0.28 0.16 0.00 0.00 0.00 0.16 3 1 0.16 0.01 -0.03 0.46 0.12 0.00 0.12 0.45 -0.17 4 1 0.16 0.01 0.03 0.46 0.12 0.00 -0.12 -0.45 -0.17 5 6 0.03 -0.02 0.12 -0.04 0.01 -0.02 0.02 -0.06 0.02 6 1 -0.06 -0.12 -0.02 0.09 0.16 -0.16 -0.03 -0.12 0.28 7 1 -0.09 -0.26 0.30 0.10 0.05 -0.06 -0.06 0.18 -0.15 8 1 -0.03 0.10 -0.28 0.05 -0.15 0.21 -0.06 0.09 0.05 9 6 0.03 -0.02 -0.12 -0.04 0.01 0.02 -0.02 0.06 0.02 10 1 -0.09 -0.26 -0.30 0.10 0.05 0.06 0.06 -0.18 -0.15 11 1 -0.06 -0.12 0.02 0.09 0.16 0.16 0.03 0.12 0.28 12 1 -0.03 0.10 0.28 0.05 -0.15 -0.21 0.06 -0.09 0.05 13 6 -0.18 -0.04 0.00 0.06 0.02 0.00 0.00 0.00 -0.04 14 1 0.11 -0.07 0.00 -0.09 0.05 0.01 0.19 0.13 0.06 15 1 0.11 -0.07 0.00 -0.09 0.05 -0.01 -0.19 -0.13 0.06 16 1 -0.38 -0.26 0.00 0.18 0.16 0.00 0.00 0.00 0.11 17 6 -0.06 0.00 0.00 -0.07 -0.10 0.00 0.00 0.00 -0.08 18 7 -0.07 -0.04 0.00 -0.16 -0.08 0.00 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 1077.7285 1139.6117 1139.7437 Red. masses -- 1.1928 1.3165 1.3266 Frc consts -- 0.8163 1.0074 1.0154 IR Inten -- 0.0080 0.1503 1.0243 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.05 0.00 3 1 0.00 0.01 0.00 -0.28 -0.11 0.05 0.13 0.01 0.01 4 1 0.00 -0.01 0.00 0.28 0.11 0.05 0.13 0.01 -0.01 5 6 -0.04 -0.05 -0.04 0.08 -0.03 -0.03 0.03 -0.04 -0.04 6 1 0.10 0.11 0.09 -0.09 -0.25 0.39 -0.03 -0.12 0.27 7 1 0.11 0.26 -0.27 -0.17 0.14 -0.13 -0.07 0.17 -0.19 8 1 0.00 -0.12 0.36 -0.08 0.26 -0.16 -0.05 0.11 0.04 9 6 0.04 0.05 -0.04 -0.08 0.03 -0.03 0.03 -0.04 0.04 10 1 -0.11 -0.26 -0.27 0.17 -0.14 -0.13 -0.07 0.17 0.19 11 1 -0.10 -0.11 0.09 0.09 0.25 0.39 -0.03 -0.12 -0.27 12 1 0.00 0.12 0.36 0.08 -0.26 -0.16 -0.05 0.11 -0.04 13 6 0.00 0.00 0.08 0.00 0.00 0.02 -0.04 0.11 0.00 14 1 -0.30 -0.23 -0.10 -0.07 -0.05 -0.02 0.36 -0.03 -0.08 15 1 0.30 0.23 -0.10 0.07 0.05 -0.02 0.36 -0.03 0.08 16 1 0.00 0.00 -0.18 0.00 0.00 -0.04 -0.45 -0.35 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.02 0.00 18 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1221.9513 1259.4138 1295.7267 Red. masses -- 1.2963 1.8140 1.9422 Frc consts -- 1.1404 1.6952 1.9212 IR Inten -- 0.0166 1.1205 0.3123 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.08 0.11 0.14 0.00 0.17 -0.12 0.00 2 6 0.00 0.00 0.01 0.05 -0.04 0.00 -0.04 0.03 0.00 3 1 0.48 -0.06 -0.02 -0.23 0.06 -0.02 0.03 -0.04 0.04 4 1 -0.48 0.06 -0.02 -0.23 0.06 0.02 0.03 -0.04 -0.04 5 6 0.05 0.01 0.04 -0.06 -0.09 -0.03 -0.09 0.05 0.01 6 1 -0.06 -0.12 0.02 0.17 0.17 0.13 0.05 0.23 -0.29 7 1 -0.09 -0.08 0.11 0.16 0.27 -0.32 0.24 -0.13 0.12 8 1 -0.01 0.11 -0.20 -0.06 -0.09 0.35 0.10 -0.28 0.08 9 6 -0.05 -0.01 0.04 -0.06 -0.09 0.03 -0.09 0.05 -0.01 10 1 0.09 0.08 0.11 0.16 0.27 0.32 0.24 -0.13 -0.12 11 1 0.06 0.12 0.02 0.17 0.17 -0.13 0.05 0.23 0.29 12 1 0.01 -0.11 -0.20 -0.06 -0.09 -0.35 0.10 -0.28 -0.08 13 6 0.00 0.00 0.10 -0.04 -0.04 0.00 -0.07 0.07 0.00 14 1 -0.28 -0.24 -0.08 -0.02 0.01 0.03 0.26 -0.09 -0.09 15 1 0.28 0.24 -0.08 -0.02 0.01 -0.03 0.26 -0.08 0.09 16 1 0.00 0.00 -0.19 0.02 0.04 0.00 -0.28 -0.17 0.00 17 6 0.00 0.00 -0.04 -0.01 0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1332.9453 1394.9801 1453.8487 Red. masses -- 1.4947 1.3785 1.1411 Frc consts -- 1.5647 1.5805 1.4211 IR Inten -- 3.3822 7.8160 8.3816 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.16 0.02 0.08 0.00 0.00 0.00 -0.04 2 6 0.00 0.00 -0.04 -0.15 -0.01 0.00 0.00 0.00 0.00 3 1 0.56 -0.20 0.02 0.63 -0.18 0.01 -0.03 0.02 0.00 4 1 -0.56 0.20 0.02 0.63 -0.18 -0.01 0.03 -0.02 0.00 5 6 0.01 -0.01 -0.06 -0.01 -0.01 -0.01 0.00 0.05 -0.05 6 1 0.03 0.01 0.16 0.03 0.04 0.07 -0.15 -0.16 0.33 7 1 -0.01 0.04 -0.09 0.04 -0.01 -0.01 -0.02 -0.33 0.23 8 1 -0.03 0.05 0.14 -0.02 -0.01 0.08 0.13 -0.20 0.33 9 6 -0.01 0.01 -0.06 -0.01 -0.01 0.01 0.00 -0.05 -0.05 10 1 0.01 -0.04 -0.09 0.04 -0.01 0.01 0.02 0.33 0.23 11 1 -0.03 -0.01 0.16 0.03 0.04 -0.07 0.15 0.16 0.33 12 1 0.03 -0.05 0.14 -0.02 -0.01 -0.08 -0.13 0.20 0.33 13 6 0.00 0.00 -0.07 -0.02 -0.04 0.00 0.00 0.00 0.01 14 1 0.10 0.17 0.06 0.06 0.08 0.08 0.00 -0.02 -0.01 15 1 -0.10 -0.17 0.06 0.06 0.08 -0.08 0.00 0.02 -0.01 16 1 0.00 0.00 0.23 0.15 0.14 0.00 0.00 0.00 -0.04 17 6 0.00 0.00 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1454.6922 1475.4675 1484.5822 Red. masses -- 1.1439 1.0918 1.0426 Frc consts -- 1.4262 1.4005 1.3539 IR Inten -- 8.3495 2.7479 0.2261 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 3 1 -0.05 0.05 -0.03 0.15 0.46 -0.38 -0.01 0.00 0.00 4 1 -0.05 0.05 0.03 0.15 0.46 0.38 0.01 0.00 0.00 5 6 0.00 -0.02 0.04 0.01 0.00 0.01 0.02 0.02 0.02 6 1 0.06 0.06 -0.23 -0.01 -0.02 -0.15 -0.21 -0.25 -0.26 7 1 -0.02 0.20 -0.13 -0.11 0.08 -0.05 -0.28 0.18 -0.09 8 1 -0.06 0.11 -0.23 0.00 0.01 0.03 0.12 -0.18 0.13 9 6 0.00 -0.02 -0.04 0.01 0.00 -0.01 -0.02 -0.02 0.02 10 1 -0.02 0.20 0.13 -0.11 0.08 0.05 0.28 -0.18 -0.09 11 1 0.06 0.06 0.23 -0.01 -0.02 0.15 0.21 0.25 -0.26 12 1 -0.06 0.11 0.23 0.00 0.01 -0.03 -0.12 0.18 0.13 13 6 -0.07 -0.04 0.00 0.01 0.03 0.00 0.00 0.00 -0.03 14 1 0.42 0.12 0.12 -0.07 -0.21 -0.16 -0.24 0.10 0.03 15 1 0.42 0.12 -0.12 -0.07 -0.21 0.16 0.24 -0.10 0.03 16 1 0.28 0.35 0.00 0.01 0.02 0.00 0.00 0.00 0.38 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1495.1924 1495.8953 1502.5366 Red. masses -- 1.0604 1.0398 1.1345 Frc consts -- 1.3967 1.3708 1.5090 IR Inten -- 3.4109 0.3095 2.5588 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 3 1 0.05 0.12 -0.09 -0.02 0.01 0.00 0.06 -0.18 0.13 4 1 0.05 0.12 0.09 0.02 -0.01 0.00 0.06 -0.18 -0.13 5 6 -0.01 0.00 0.03 0.03 -0.02 -0.01 0.00 -0.04 0.04 6 1 -0.04 -0.04 -0.03 0.11 0.11 -0.21 0.21 0.22 -0.19 7 1 0.19 0.17 -0.12 -0.41 -0.09 0.08 0.03 0.14 -0.09 8 1 0.06 -0.12 -0.26 -0.15 0.27 0.34 -0.17 0.26 -0.22 9 6 -0.01 0.00 -0.03 -0.03 0.02 -0.01 0.00 -0.04 -0.04 10 1 0.19 0.17 0.12 0.41 0.09 0.08 0.03 0.14 0.09 11 1 -0.04 -0.04 0.03 -0.11 -0.11 -0.21 0.21 0.22 0.19 12 1 0.06 -0.12 0.26 0.15 -0.27 0.33 -0.17 0.26 0.22 13 6 0.04 -0.02 0.00 0.00 0.00 0.01 0.05 0.04 0.00 14 1 -0.17 0.35 0.24 0.13 -0.05 -0.02 -0.23 -0.20 -0.17 15 1 -0.17 0.35 -0.24 -0.13 0.05 -0.02 -0.23 -0.20 0.17 16 1 -0.26 -0.33 0.00 0.00 0.00 -0.20 -0.11 -0.15 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1519.0015 1520.3403 1532.5344 Red. masses -- 1.0526 1.0568 1.0569 Frc consts -- 1.4310 1.4393 1.4625 IR Inten -- 34.4787 46.6836 60.7331 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.03 0.03 0.00 0.03 -0.04 0.00 2 6 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 0.00 3 1 0.06 -0.02 0.00 0.01 -0.18 0.13 0.00 0.06 -0.04 4 1 -0.06 0.02 0.00 0.01 -0.18 -0.13 0.00 0.06 0.04 5 6 0.00 0.02 0.01 0.02 0.00 0.02 0.01 -0.01 -0.02 6 1 -0.17 -0.19 -0.10 -0.20 -0.24 -0.33 0.14 0.15 -0.16 7 1 -0.04 0.17 -0.11 -0.31 0.24 -0.13 -0.30 -0.13 0.11 8 1 0.12 -0.20 -0.02 0.11 -0.18 0.15 -0.14 0.25 0.27 9 6 0.00 -0.02 0.01 0.02 0.00 -0.02 0.01 -0.01 0.02 10 1 0.04 -0.17 -0.11 -0.31 0.24 0.13 -0.30 -0.13 -0.11 11 1 0.17 0.19 -0.10 -0.20 -0.24 0.33 0.14 0.15 0.16 12 1 -0.12 0.20 -0.02 0.11 -0.18 -0.15 -0.14 0.25 -0.27 13 6 0.00 0.00 0.03 0.00 0.00 0.00 0.01 -0.02 0.00 14 1 0.39 -0.12 -0.04 -0.06 -0.02 -0.02 -0.01 0.28 0.20 15 1 -0.39 0.12 -0.04 -0.06 -0.02 0.02 -0.01 0.28 -0.20 16 1 0.00 0.00 -0.55 -0.04 -0.05 0.00 -0.15 -0.18 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 2384.6173 3086.9386 3089.1763 Red. masses -- 12.6092 1.0421 1.0428 Frc consts -- 42.2451 5.8508 5.8631 IR Inten -- 7.6468 0.7128 0.0950 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.09 -0.05 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 3 1 -0.04 -0.04 0.01 0.05 0.25 0.37 0.05 0.26 0.39 4 1 -0.04 -0.04 -0.01 0.05 0.25 -0.37 0.05 0.26 -0.39 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 6 1 0.00 0.00 0.00 0.04 -0.04 0.00 -0.18 0.15 0.01 7 1 0.00 0.00 0.00 0.00 0.03 0.05 -0.02 -0.16 -0.21 8 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.19 0.11 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 10 1 0.00 0.00 0.00 0.00 0.03 -0.05 -0.02 -0.16 0.21 11 1 0.00 0.00 0.00 0.04 -0.04 0.00 -0.18 0.15 -0.01 12 1 0.00 0.00 0.00 -0.04 -0.02 0.00 0.19 0.11 0.00 13 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 14 1 0.00 0.00 0.00 -0.01 -0.26 0.38 0.01 0.15 -0.22 15 1 0.00 0.00 0.00 -0.01 -0.26 -0.38 0.01 0.15 0.22 16 1 0.00 0.00 0.00 -0.30 0.28 0.00 0.19 -0.18 0.00 17 6 0.71 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 -0.52 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3089.7149 3096.2373 3144.3761 Red. masses -- 1.0302 1.0360 1.1090 Frc consts -- 5.7942 5.8515 6.4602 IR Inten -- 0.4446 0.3141 2.1411 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.10 3 1 0.00 -0.01 -0.01 -0.03 -0.15 -0.22 0.08 0.40 0.57 4 1 0.00 0.01 -0.01 -0.03 -0.15 0.22 -0.08 -0.40 0.57 5 6 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 0.00 0.00 6 1 0.31 -0.26 -0.01 -0.24 0.20 0.01 0.01 -0.01 0.00 7 1 0.03 0.26 0.34 -0.02 -0.21 -0.28 0.00 -0.01 -0.01 8 1 -0.34 -0.19 -0.01 0.28 0.16 0.00 -0.01 -0.01 0.00 9 6 0.00 -0.02 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.03 -0.26 0.34 -0.02 -0.21 0.28 0.00 0.01 -0.01 11 1 -0.31 0.26 -0.01 -0.24 0.20 -0.01 -0.01 0.01 0.00 12 1 0.34 0.19 -0.01 0.28 0.16 0.00 0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.01 -0.01 -0.15 0.23 0.00 0.02 -0.02 15 1 0.00 -0.01 -0.01 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 16 1 0.00 0.00 0.00 -0.18 0.17 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3188.8665 3191.8128 3192.3777 Red. masses -- 1.1093 1.1099 1.1092 Frc consts -- 6.6464 6.6618 6.6601 IR Inten -- 0.0073 0.0753 0.1565 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.03 4 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.03 5 6 0.00 -0.03 -0.02 0.01 -0.04 -0.03 0.01 -0.05 -0.03 6 1 -0.16 0.13 0.00 -0.25 0.21 0.01 -0.28 0.23 0.01 7 1 0.02 0.17 0.23 0.03 0.24 0.32 0.03 0.27 0.37 8 1 0.10 0.05 0.00 0.10 0.05 0.00 0.11 0.05 0.00 9 6 0.00 0.03 -0.02 0.01 -0.04 0.03 -0.01 0.05 -0.03 10 1 -0.02 -0.17 0.23 0.03 0.24 -0.32 -0.03 -0.27 0.37 11 1 0.16 -0.13 0.00 -0.26 0.21 -0.01 0.28 -0.23 0.01 12 1 -0.10 -0.05 0.00 0.10 0.05 0.00 -0.11 -0.05 0.00 13 6 0.00 0.00 0.08 -0.03 0.05 0.00 0.00 0.00 -0.05 14 1 0.02 0.34 -0.49 -0.01 -0.13 0.21 -0.01 -0.21 0.30 15 1 -0.02 -0.34 -0.49 -0.01 -0.13 -0.21 0.01 0.21 0.30 16 1 0.00 0.00 0.01 0.41 -0.38 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3196.0794 3197.2924 3201.2395 Red. masses -- 1.1088 1.1099 1.1093 Frc consts -- 6.6732 6.6849 6.6976 IR Inten -- 0.0378 0.0017 0.3453 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.03 0.07 0.01 0.01 -0.07 0.00 0.00 6 1 0.14 -0.11 0.00 -0.30 0.26 0.02 0.34 -0.29 -0.02 7 1 -0.02 -0.22 -0.30 0.00 -0.08 -0.11 -0.01 0.03 0.04 8 1 -0.23 -0.12 0.00 -0.49 -0.28 -0.01 0.45 0.26 0.01 9 6 0.01 0.04 -0.03 -0.07 -0.01 0.01 -0.07 0.00 0.00 10 1 -0.02 -0.22 0.30 0.00 0.08 -0.11 -0.01 0.03 -0.04 11 1 0.14 -0.11 0.00 0.30 -0.26 0.02 0.34 -0.29 0.02 12 1 -0.23 -0.12 0.00 0.49 0.28 -0.01 0.45 0.26 -0.01 13 6 -0.04 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 -0.01 -0.15 0.23 0.00 0.02 -0.02 0.00 -0.04 0.06 15 1 -0.01 -0.15 -0.23 0.00 -0.02 -0.02 0.00 -0.04 -0.06 16 1 0.44 -0.40 0.00 0.00 0.00 0.00 0.13 -0.12 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Molecular mass: 99.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 403.152111027.500831037.39090 X 1.00000 0.00313 0.00000 Y -0.00313 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21484 0.08430 0.08349 Rotational constants (GHZ): 4.47658 1.75644 1.73969 Zero-point vibrational energy 426584.8 (Joules/Mol) 101.95621 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 132.03 221.61 303.47 408.60 410.47 (Kelvin) 471.56 506.63 544.17 599.56 626.54 637.31 821.15 1072.94 1288.24 1311.69 1385.82 1424.86 1450.61 1550.61 1639.64 1639.83 1758.11 1812.01 1864.26 1917.81 2007.06 2091.76 2092.97 2122.87 2135.98 2151.25 2152.26 2161.81 2185.50 2187.43 2204.97 3430.93 4441.41 4444.63 4445.41 4454.79 4524.05 4588.06 4592.30 4593.11 4598.44 4600.18 4605.86 Zero-point correction= 0.162478 (Hartree/Particle) Thermal correction to Energy= 0.170710 Thermal correction to Enthalpy= 0.171654 Thermal correction to Gibbs Free Energy= 0.130632 Sum of electronic and zero-point Energies= -306.231286 Sum of electronic and thermal Energies= -306.223054 Sum of electronic and thermal Enthalpies= -306.222110 Sum of electronic and thermal Free Energies= -306.263132 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.122 30.278 86.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.691 Rotational 0.889 2.981 27.554 Vibrational 105.345 24.317 19.094 Vibration 1 0.602 1.955 3.622 Vibration 2 0.620 1.898 2.622 Vibration 3 0.643 1.824 2.036 Vibration 4 0.682 1.703 1.510 Vibration 5 0.683 1.701 1.502 Vibration 6 0.711 1.620 1.271 Vibration 7 0.729 1.571 1.157 Vibration 8 0.748 1.517 1.046 Vibration 9 0.780 1.434 0.903 Vibration 10 0.796 1.393 0.841 Vibration 11 0.803 1.376 0.817 Vibration 12 0.927 1.095 0.503 Q Log10(Q) Ln(Q) Total Bot 0.819702D-60 -60.086344 -138.353920 Total V=0 0.444621D+15 14.647990 33.728243 Vib (Bot) 0.900945D-73 -73.045302 -168.193023 Vib (Bot) 1 0.223982D+01 0.350213 0.806395 Vib (Bot) 2 0.131489D+01 0.118891 0.273756 Vib (Bot) 3 0.941293D+00 -0.026275 -0.060501 Vib (Bot) 4 0.675565D+00 -0.170333 -0.392205 Vib (Bot) 5 0.672020D+00 -0.172618 -0.397467 Vib (Bot) 6 0.570875D+00 -0.243459 -0.560585 Vib (Bot) 7 0.523233D+00 -0.281305 -0.647728 Vib (Bot) 8 0.478643D+00 -0.319989 -0.736801 Vib (Bot) 9 0.422418D+00 -0.374258 -0.861760 Vib (Bot) 10 0.398404D+00 -0.399676 -0.920288 Vib (Bot) 11 0.389347D+00 -0.409663 -0.943285 Vib (Bot) 12 0.269473D+00 -0.569485 -1.311287 Vib (V=0) 0.488688D+02 1.689032 3.889140 Vib (V=0) 1 0.279495D+01 0.446374 1.027814 Vib (V=0) 2 0.190675D+01 0.280294 0.645400 Vib (V=0) 3 0.156585D+01 0.194750 0.448428 Vib (V=0) 4 0.134047D+01 0.127257 0.293020 Vib (V=0) 5 0.133762D+01 0.126333 0.290893 Vib (V=0) 6 0.125888D+01 0.099984 0.230222 Vib (V=0) 7 0.122372D+01 0.087683 0.201897 Vib (V=0) 8 0.119217D+01 0.076338 0.175775 Vib (V=0) 9 0.115455D+01 0.062413 0.143711 Vib (V=0) 10 0.113932D+01 0.056644 0.130429 Vib (V=0) 11 0.113371D+01 0.054503 0.125497 Vib (V=0) 12 0.106799D+01 0.028568 0.065781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.387717D+08 7.588515 17.473201 Rotational 0.234662D+06 5.370443 12.365902 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000819 -0.000001120 0.000000858 2 6 -0.000001459 -0.000001093 -0.000000392 3 1 0.000001082 0.000001482 -0.000001015 4 1 0.000000864 0.000001599 -0.000001203 5 6 -0.000001321 0.000001197 0.000000304 6 1 0.000000182 -0.000000424 0.000000288 7 1 0.000000132 -0.000000108 0.000000323 8 1 0.000000331 -0.000000292 0.000000343 9 6 0.000001686 -0.000000773 0.000000374 10 1 -0.000000096 0.000000102 -0.000000219 11 1 -0.000000606 -0.000000424 0.000000588 12 1 -0.000000430 0.000000404 0.000000572 13 6 0.000000707 0.000000975 -0.000000730 14 1 -0.000000100 -0.000000244 -0.000000226 15 1 -0.000000210 -0.000000623 -0.000000444 16 1 -0.000001006 -0.000000935 0.000000564 17 6 0.000000767 -0.000000913 -0.000001143 18 7 0.000000296 0.000001191 0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001686 RMS 0.000000805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001684 RMS 0.000000460 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.00378 0.00384 0.00537 0.04762 Eigenvalues --- 0.04800 0.04844 0.04847 0.04911 0.04923 Eigenvalues --- 0.05086 0.05119 0.05279 0.05437 0.05651 Eigenvalues --- 0.06707 0.08005 0.12450 0.12489 0.12619 Eigenvalues --- 0.13691 0.13924 0.14450 0.16708 0.16917 Eigenvalues --- 0.17313 0.18153 0.18190 0.19659 0.19873 Eigenvalues --- 0.23031 0.28607 0.28752 0.29206 0.32435 Eigenvalues --- 0.34156 0.34454 0.35041 0.35131 0.35163 Eigenvalues --- 0.35223 0.35266 0.35376 0.35664 0.35687 Eigenvalues --- 0.35785 0.37177 1.27469 Angle between quadratic step and forces= 74.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006608 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88446 0.00000 0.00000 -0.00001 -0.00001 2.88446 R2 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R3 2.86088 0.00000 0.00000 0.00000 0.00000 2.86087 R4 2.85650 0.00000 0.00000 0.00000 0.00000 2.85650 R5 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R6 2.06647 0.00000 0.00000 0.00000 0.00000 2.06647 R7 2.75879 0.00000 0.00000 0.00000 0.00000 2.75879 R8 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R9 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R10 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R11 2.06067 0.00000 0.00000 0.00000 0.00000 2.06067 R12 2.05930 0.00000 0.00000 0.00000 0.00000 2.05930 R13 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.05925 0.00000 0.00000 0.00000 0.00000 2.05924 R17 2.19134 0.00000 0.00000 0.00000 0.00000 2.19134 A1 1.92163 0.00000 0.00000 0.00000 0.00000 1.92164 A2 1.92164 0.00000 0.00000 0.00000 0.00000 1.92164 A3 1.88435 0.00000 0.00000 -0.00001 -0.00001 1.88435 A4 1.91367 0.00000 0.00000 0.00000 0.00000 1.91367 A5 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A6 1.91115 0.00000 0.00000 0.00000 0.00000 1.91115 A7 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A8 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A9 1.94993 0.00000 0.00000 0.00000 0.00000 1.94993 A10 1.89775 0.00000 0.00000 -0.00001 -0.00001 1.89774 A11 1.92624 0.00000 0.00000 0.00001 0.00001 1.92625 A12 1.92625 0.00000 0.00000 0.00001 0.00001 1.92625 A13 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A14 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A15 1.90289 0.00000 0.00000 0.00001 0.00001 1.90289 A16 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A17 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A18 1.92481 0.00000 0.00000 -0.00001 -0.00001 1.92481 A19 1.89986 0.00000 0.00000 0.00000 0.00000 1.89986 A20 1.88994 0.00000 0.00000 0.00000 0.00000 1.88995 A21 1.90289 0.00000 0.00000 0.00000 0.00000 1.90289 A22 1.92159 0.00000 0.00000 0.00000 0.00000 1.92158 A23 1.92481 0.00000 0.00000 0.00000 0.00000 1.92481 A24 1.92414 0.00000 0.00000 0.00000 0.00000 1.92413 A25 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A26 1.90360 0.00000 0.00000 0.00000 0.00000 1.90360 A27 1.89298 0.00000 0.00000 -0.00001 -0.00001 1.89298 A28 1.92549 0.00000 0.00000 0.00000 0.00000 1.92549 A29 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A30 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A31 3.12398 0.00000 0.00000 0.00002 0.00002 3.12400 A32 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 D1 1.06288 0.00000 0.00000 0.00006 0.00006 1.06294 D2 3.10820 0.00000 0.00000 0.00005 0.00005 3.10824 D3 -1.05605 0.00000 0.00000 0.00005 0.00005 -1.05600 D4 -3.10831 0.00000 0.00000 0.00007 0.00007 -3.10825 D5 -1.06300 0.00000 0.00000 0.00005 0.00005 -1.06295 D6 1.05594 0.00000 0.00000 0.00006 0.00006 1.05600 D7 -1.02272 0.00000 0.00000 0.00007 0.00007 -1.02265 D8 1.02260 0.00000 0.00000 0.00005 0.00005 1.02265 D9 3.14154 0.00000 0.00000 0.00006 0.00006 3.14159 D10 -3.12453 0.00000 0.00000 0.00009 0.00009 -3.12444 D11 -1.03559 0.00000 0.00000 0.00009 0.00009 -1.03550 D12 1.06489 0.00000 0.00000 0.00009 0.00009 1.06497 D13 1.04189 0.00000 0.00000 0.00009 0.00009 1.04198 D14 3.13083 0.00000 0.00000 0.00009 0.00009 3.13092 D15 -1.05187 0.00000 0.00000 0.00008 0.00008 -1.05179 D16 -1.05531 0.00000 0.00000 0.00009 0.00009 -1.05523 D17 1.03363 0.00000 0.00000 0.00009 0.00009 1.03371 D18 3.13411 0.00000 0.00000 0.00008 0.00008 3.13419 D19 1.03541 0.00000 0.00000 0.00009 0.00009 1.03550 D20 3.12436 0.00000 0.00000 0.00008 0.00008 3.12444 D21 -1.06506 0.00000 0.00000 0.00009 0.00009 -1.06497 D22 -3.13101 0.00000 0.00000 0.00009 0.00009 -3.13092 D23 -1.04207 0.00000 0.00000 0.00009 0.00009 -1.04198 D24 1.05170 0.00000 0.00000 0.00009 0.00009 1.05179 D25 -1.03381 0.00000 0.00000 0.00009 0.00009 -1.03372 D26 1.05514 0.00000 0.00000 0.00009 0.00009 1.05523 D27 -3.13428 0.00000 0.00000 0.00009 0.00009 -3.13419 D28 -1.05209 0.00000 0.00000 0.00010 0.00010 -1.05199 D29 1.05189 0.00000 0.00000 0.00010 0.00010 1.05199 D30 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D31 3.13887 0.00000 0.00000 0.00010 0.00010 3.13897 D32 -1.04033 0.00000 0.00000 0.00010 0.00010 -1.04023 D33 1.04927 0.00000 0.00000 0.00010 0.00010 1.04937 D34 1.04013 0.00000 0.00000 0.00010 0.00010 1.04023 D35 -3.13907 0.00000 0.00000 0.00010 0.00010 -3.13897 D36 -1.04947 0.00000 0.00000 0.00010 0.00010 -1.04937 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 14:58:58 2013.