Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73498/Gau-29259.inp -scrdir=/home/scan-user-1/run/73498/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29260. 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 28-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3930345.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- [N(CH3)3(CH2OH]+ Optimisation ----------------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.57739 -0.89563 -1.25404 H 0.38481 -1.40874 -1.24957 H -1.39622 -1.61525 -1.22328 H -0.6665 -0.25413 -2.13225 C 0.47916 1.01602 0.00007 H 0.35782 1.63593 -0.89358 H 0.35781 1.63583 0.89378 C -1.99846 0.74032 -0.00007 H -2.80674 0.00812 -0.00014 H -2.04791 1.35875 0.89762 H -2.04779 1.35879 -0.89775 C -0.57753 -0.89564 1.25404 H -0.66673 -0.25415 2.13224 H -1.39637 -1.61526 1.22318 H 0.38466 -1.40877 1.24967 N -0.66891 -0.01844 0. C 1.77136 0.35495 0.00003 N 2.80609 -0.17602 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0905 estimate D2E/DX2 ! ! R3 R(1,4) 1.0912 estimate D2E/DX2 ! ! R4 R(1,16) 1.5331 estimate D2E/DX2 ! ! R5 R(5,6) 1.0944 estimate D2E/DX2 ! ! R6 R(5,7) 1.0944 estimate D2E/DX2 ! ! R7 R(5,16) 1.5454 estimate D2E/DX2 ! ! R8 R(5,17) 1.4515 estimate D2E/DX2 ! ! R9 R(8,9) 1.0906 estimate D2E/DX2 ! ! R10 R(8,10) 1.0912 estimate D2E/DX2 ! ! R11 R(8,11) 1.0912 estimate D2E/DX2 ! ! R12 R(8,16) 1.5308 estimate D2E/DX2 ! ! R13 R(12,13) 1.0912 estimate D2E/DX2 ! ! R14 R(12,14) 1.0905 estimate D2E/DX2 ! ! R15 R(12,15) 1.0905 estimate D2E/DX2 ! ! R16 R(12,16) 1.5331 estimate D2E/DX2 ! ! R17 R(17,18) 1.163 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.6039 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6082 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.5751 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.4454 estimate D2E/DX2 ! ! A5 A(3,1,16) 108.039 estimate D2E/DX2 ! ! A6 A(4,1,16) 108.4858 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4967 estimate D2E/DX2 ! ! A8 A(6,5,16) 107.2644 estimate D2E/DX2 ! ! A9 A(6,5,17) 110.8966 estimate D2E/DX2 ! ! A10 A(7,5,16) 107.2646 estimate D2E/DX2 ! ! A11 A(7,5,17) 110.8969 estimate D2E/DX2 ! ! A12 A(16,5,17) 110.886 estimate D2E/DX2 ! ! A13 A(9,8,10) 110.3012 estimate D2E/DX2 ! ! A14 A(9,8,11) 110.3012 estimate D2E/DX2 ! ! A15 A(9,8,16) 108.1142 estimate D2E/DX2 ! ! A16 A(10,8,11) 110.7007 estimate D2E/DX2 ! ! A17 A(10,8,16) 108.6765 estimate D2E/DX2 ! ! A18 A(11,8,16) 108.6765 estimate D2E/DX2 ! ! A19 A(13,12,14) 110.4454 estimate D2E/DX2 ! ! A20 A(13,12,15) 110.6083 estimate D2E/DX2 ! ! A21 A(13,12,16) 108.4858 estimate D2E/DX2 ! ! A22 A(14,12,15) 110.6039 estimate D2E/DX2 ! ! A23 A(14,12,16) 108.0388 estimate D2E/DX2 ! ! A24 A(15,12,16) 108.5753 estimate D2E/DX2 ! ! A25 A(1,16,5) 109.7971 estimate D2E/DX2 ! ! A26 A(1,16,8) 109.5969 estimate D2E/DX2 ! ! A27 A(1,16,12) 109.7635 estimate D2E/DX2 ! ! A28 A(5,16,8) 108.2666 estimate D2E/DX2 ! ! A29 A(5,16,12) 109.7975 estimate D2E/DX2 ! ! A30 A(8,16,12) 109.5968 estimate D2E/DX2 ! ! A31 L(5,17,18,2,-1) 179.9377 estimate D2E/DX2 ! ! A32 L(5,17,18,2,-2) 180.0347 estimate D2E/DX2 ! ! D1 D(2,1,16,5) 59.8155 estimate D2E/DX2 ! ! D2 D(2,1,16,8) 178.6164 estimate D2E/DX2 ! ! D3 D(2,1,16,12) -60.9709 estimate D2E/DX2 ! ! D4 D(3,1,16,5) 179.8076 estimate D2E/DX2 ! ! D5 D(3,1,16,8) -61.3916 estimate D2E/DX2 ! ! D6 D(3,1,16,12) 59.0212 estimate D2E/DX2 ! ! D7 D(4,1,16,5) -60.4409 estimate D2E/DX2 ! ! D8 D(4,1,16,8) 58.3599 estimate D2E/DX2 ! ! D9 D(4,1,16,12) 178.7727 estimate D2E/DX2 ! ! D10 D(6,5,16,1) 60.8443 estimate D2E/DX2 ! ! D11 D(6,5,16,8) -58.7727 estimate D2E/DX2 ! ! D12 D(6,5,16,12) -178.3898 estimate D2E/DX2 ! ! D13 D(7,5,16,1) 178.3979 estimate D2E/DX2 ! ! D14 D(7,5,16,8) 58.7809 estimate D2E/DX2 ! ! D15 D(7,5,16,12) -60.8363 estimate D2E/DX2 ! ! D16 D(17,5,16,1) -60.3787 estimate D2E/DX2 ! ! D17 D(17,5,16,8) -179.9957 estimate D2E/DX2 ! ! D18 D(17,5,16,12) 60.3872 estimate D2E/DX2 ! ! D19 D(9,8,16,1) 60.2561 estimate D2E/DX2 ! ! D20 D(9,8,16,5) 179.9988 estimate D2E/DX2 ! ! D21 D(9,8,16,12) -60.258 estimate D2E/DX2 ! ! D22 D(10,8,16,1) 179.9863 estimate D2E/DX2 ! ! D23 D(10,8,16,5) -60.271 estimate D2E/DX2 ! ! D24 D(10,8,16,12) 59.4721 estimate D2E/DX2 ! ! D25 D(11,8,16,1) -59.474 estimate D2E/DX2 ! ! D26 D(11,8,16,5) 60.2687 estimate D2E/DX2 ! ! D27 D(11,8,16,12) -179.9881 estimate D2E/DX2 ! ! D28 D(13,12,16,1) -178.7734 estimate D2E/DX2 ! ! D29 D(13,12,16,5) 60.4405 estimate D2E/DX2 ! ! D30 D(13,12,16,8) -58.3606 estimate D2E/DX2 ! ! D31 D(14,12,16,1) -59.0221 estimate D2E/DX2 ! ! D32 D(14,12,16,5) -179.8082 estimate D2E/DX2 ! ! D33 D(14,12,16,8) 61.3908 estimate D2E/DX2 ! ! D34 D(15,12,16,1) 60.97 estimate D2E/DX2 ! ! D35 D(15,12,16,5) -59.8161 estimate D2E/DX2 ! ! D36 D(15,12,16,8) -178.6171 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 95 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577387 -0.895628 -1.254035 2 1 0 0.384814 -1.408743 -1.249568 3 1 0 -1.396216 -1.615252 -1.223278 4 1 0 -0.666495 -0.254129 -2.132245 5 6 0 0.479160 1.016021 0.000066 6 1 0 0.357823 1.635932 -0.893578 7 1 0 0.357812 1.635834 0.893776 8 6 0 -1.998460 0.740321 -0.000073 9 1 0 -2.806739 0.008115 -0.000141 10 1 0 -2.047910 1.358754 0.897621 11 1 0 -2.047792 1.358791 -0.897749 12 6 0 -0.577534 -0.895644 1.254035 13 1 0 -0.666733 -0.254154 2.132242 14 1 0 -1.396370 -1.615257 1.223178 15 1 0 0.384660 -1.408772 1.249671 16 7 0 -0.668905 -0.018442 -0.000001 17 6 0 1.771363 0.354950 0.000034 18 7 0 2.806090 -0.176021 -0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 H 1.090544 1.793155 0.000000 4 H 1.091198 1.793740 1.792029 0.000000 5 C 2.518623 2.729463 3.455026 2.733598 0.000000 6 H 2.722745 3.065535 3.708848 2.481099 1.094355 7 H 3.449056 3.723453 4.257710 3.711869 1.094354 8 C 2.503637 3.443793 2.721700 2.703557 2.492912 9 H 2.712750 3.708715 2.474057 3.032373 3.437005 10 H 3.445911 4.264693 3.710476 3.699971 2.703545 11 H 2.715039 3.701431 3.061936 2.456313 2.703525 12 C 2.508070 2.730826 2.706502 3.447658 2.518631 13 H 3.447658 3.724979 3.693812 4.264487 2.733604 14 H 2.706508 3.054462 2.446456 3.693812 3.455031 15 H 2.730823 2.499239 3.054444 3.724981 2.729481 16 N 1.533112 2.145851 2.138969 2.145232 1.545370 17 C 2.941643 2.568002 3.925780 3.295564 1.451483 18 N 3.679446 2.990580 4.607292 4.075704 2.614492 6 7 8 9 10 6 H 0.000000 7 H 1.787354 0.000000 8 C 2.674423 2.674496 0.000000 9 H 3.669124 3.669188 1.090615 0.000000 10 H 3.012104 2.421629 1.091219 1.790537 0.000000 11 H 2.421530 3.012183 1.091220 1.790538 1.795370 12 C 3.449059 2.722690 2.503637 2.712765 2.715022 13 H 3.711836 2.481037 2.703561 3.032403 2.456300 14 H 4.257708 3.708807 2.721691 2.474063 3.061900 15 H 3.723501 3.065454 3.443795 3.708723 3.701424 16 N 2.142336 2.142338 1.530829 2.137999 2.145705 17 C 2.106550 2.106553 3.789469 4.591221 4.049708 18 N 3.174216 3.174231 4.891154 5.615849 5.169390 11 12 13 14 15 11 H 0.000000 12 C 3.445912 0.000000 13 H 3.699968 1.091198 0.000000 14 H 3.710478 1.090545 1.792029 0.000000 15 H 4.264697 1.090475 1.793740 1.793155 0.000000 16 N 2.145705 1.533114 2.145233 2.138969 2.145856 17 C 4.049649 2.941738 3.295699 3.925854 2.568122 18 N 5.169308 3.679593 4.075918 4.607414 2.990770 16 17 18 16 N 0.000000 17 C 2.468670 0.000000 18 N 3.478566 1.163009 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577387 -0.895628 -1.254035 2 1 0 0.384814 -1.408743 -1.249568 3 1 0 -1.396216 -1.615252 -1.223278 4 1 0 -0.666495 -0.254129 -2.132245 5 6 0 0.479160 1.016021 0.000066 6 1 0 0.357823 1.635932 -0.893578 7 1 0 0.357812 1.635834 0.893776 8 6 0 -1.998460 0.740321 -0.000073 9 1 0 -2.806739 0.008115 -0.000141 10 1 0 -2.047910 1.358754 0.897621 11 1 0 -2.047792 1.358791 -0.897749 12 6 0 -0.577534 -0.895644 1.254035 13 1 0 -0.666733 -0.254154 2.132242 14 1 0 -1.396370 -1.615257 1.223178 15 1 0 0.384660 -1.408772 1.249671 16 7 0 -0.668905 -0.018442 -0.000001 17 6 0 1.771363 0.354950 0.000034 18 7 0 2.806090 -0.176021 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3957093 1.7424506 1.7283717 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 314.0945486823 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286886. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.392947813 A.U. after 14 cycles Convg = 0.4431D-08 -V/T = 2.0103 ********************************************************************** 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 -- -14.66623 -14.51617 -10.47097 -10.43028 -10.42495 Alpha occ. eigenvalues -- -10.42494 -10.40342 -1.20174 -1.07772 -0.96954 Alpha occ. eigenvalues -- -0.93472 -0.93223 -0.83339 -0.74028 -0.71839 Alpha occ. eigenvalues -- -0.71315 -0.66632 -0.65131 -0.61615 -0.60723 Alpha occ. eigenvalues -- -0.59750 -0.59320 -0.59027 -0.59013 -0.52596 Alpha occ. eigenvalues -- -0.50803 -0.49973 Alpha virt. eigenvalues -- -0.18549 -0.14269 -0.12418 -0.08695 -0.07978 Alpha virt. eigenvalues -- -0.07373 -0.06291 -0.04292 -0.03790 -0.03765 Alpha virt. eigenvalues -- -0.02207 -0.02041 -0.01501 0.00345 0.00828 Alpha virt. eigenvalues -- 0.02328 0.03289 0.04044 0.16970 0.27737 Alpha virt. eigenvalues -- 0.27855 0.28666 0.29471 0.34624 0.35644 Alpha virt. eigenvalues -- 0.39494 0.42044 0.44159 0.46906 0.48661 Alpha virt. eigenvalues -- 0.51918 0.52736 0.54891 0.57640 0.58779 Alpha virt. eigenvalues -- 0.61022 0.61847 0.63166 0.64144 0.66989 Alpha virt. eigenvalues -- 0.67974 0.68316 0.69507 0.71580 0.72930 Alpha virt. eigenvalues -- 0.73462 0.74631 0.77620 0.77989 0.80216 Alpha virt. eigenvalues -- 0.81769 0.82404 1.00132 1.03066 1.09610 Alpha virt. eigenvalues -- 1.23739 1.24527 1.25042 1.25919 1.28590 Alpha virt. eigenvalues -- 1.30418 1.34307 1.37060 1.45042 1.52318 Alpha virt. eigenvalues -- 1.54055 1.58425 1.59253 1.60268 1.63534 Alpha virt. eigenvalues -- 1.64849 1.65540 1.67625 1.68392 1.76179 Alpha virt. eigenvalues -- 1.77198 1.81494 1.81934 1.82568 1.83696 Alpha virt. eigenvalues -- 1.85468 1.86034 1.88508 1.88840 1.90276 Alpha virt. eigenvalues -- 1.90590 1.91182 1.94085 1.97112 2.07375 Alpha virt. eigenvalues -- 2.10776 2.11765 2.17168 2.20465 2.21354 Alpha virt. eigenvalues -- 2.30809 2.38203 2.40288 2.43091 2.43125 Alpha virt. eigenvalues -- 2.44507 2.45611 2.47130 2.48793 2.52647 Alpha virt. eigenvalues -- 2.61336 2.65305 2.66555 2.66978 2.70067 Alpha virt. eigenvalues -- 2.70075 2.71643 2.75966 2.79365 2.94330 Alpha virt. eigenvalues -- 3.00001 3.03144 3.03453 3.14544 3.19455 Alpha virt. eigenvalues -- 3.20209 3.21868 3.22064 3.23041 3.28747 Alpha virt. eigenvalues -- 3.29951 3.88793 3.96170 4.09915 4.29613 Alpha virt. eigenvalues -- 4.31838 4.32987 4.54108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.948181 0.387199 0.389381 0.388066 -0.040160 -0.002596 2 H 0.387199 0.469345 -0.020471 -0.021764 -0.006024 -0.000257 3 H 0.389381 -0.020471 0.490440 -0.022777 0.003603 -0.000051 4 H 0.388066 -0.021764 -0.022777 0.497946 -0.001140 0.003038 5 C -0.040160 -0.006024 0.003603 -0.001140 5.051541 0.386263 6 H -0.002596 -0.000257 -0.000051 0.003038 0.386263 0.471353 7 H 0.003340 0.000112 -0.000133 0.000005 0.386260 -0.020571 8 C -0.040717 0.003269 -0.002556 -0.002504 -0.042534 -0.001933 9 H -0.002662 -0.000014 0.002781 -0.000358 0.003360 -0.000025 10 H 0.003461 -0.000159 0.000016 0.000012 -0.002859 -0.000430 11 H -0.002698 0.000019 -0.000359 0.003044 -0.002860 0.003321 12 C -0.041340 -0.002391 -0.003023 0.003395 -0.040158 0.003340 13 H 0.003395 0.000018 0.000027 -0.000172 -0.001141 0.000005 14 H -0.003023 -0.000329 0.003204 0.000027 0.003603 -0.000133 15 H -0.002391 0.002485 -0.000329 0.000018 -0.006022 0.000112 16 N 0.225964 -0.027786 -0.027586 -0.029236 0.216301 -0.030658 17 C -0.005987 0.010078 0.000175 -0.001142 0.259102 -0.029746 18 N -0.001681 0.002358 0.000026 -0.000017 -0.080598 -0.000462 7 8 9 10 11 12 1 C 0.003340 -0.040717 -0.002662 0.003461 -0.002698 -0.041340 2 H 0.000112 0.003269 -0.000014 -0.000159 0.000019 -0.002391 3 H -0.000133 -0.002556 0.002781 0.000016 -0.000359 -0.003023 4 H 0.000005 -0.002504 -0.000358 0.000012 0.003044 0.003395 5 C 0.386260 -0.042534 0.003360 -0.002859 -0.002860 -0.040158 6 H -0.020571 -0.001933 -0.000025 -0.000430 0.003321 0.003340 7 H 0.471353 -0.001932 -0.000025 0.003320 -0.000430 -0.002596 8 C -0.001932 4.919278 0.391373 0.388899 0.388899 -0.040717 9 H -0.000025 0.391373 0.488133 -0.022309 -0.022309 -0.002662 10 H 0.003320 0.388899 -0.022309 0.496168 -0.023073 -0.002698 11 H -0.000430 0.388899 -0.022309 -0.023073 0.496168 0.003461 12 C -0.002596 -0.040717 -0.002662 -0.002698 0.003461 4.948174 13 H 0.003038 -0.002505 -0.000358 0.003044 0.000012 0.388066 14 H -0.000051 -0.002556 0.002781 -0.000359 0.000016 0.389381 15 H -0.000257 0.003269 -0.000014 0.000019 -0.000159 0.387200 16 N -0.030657 0.230178 -0.027508 -0.028233 -0.028233 0.225963 17 C -0.029743 0.003988 -0.000202 0.000110 0.000110 -0.005986 18 N -0.000461 -0.000039 0.000000 0.000001 0.000001 -0.001680 13 14 15 16 17 18 1 C 0.003395 -0.003023 -0.002391 0.225964 -0.005987 -0.001681 2 H 0.000018 -0.000329 0.002485 -0.027786 0.010078 0.002358 3 H 0.000027 0.003204 -0.000329 -0.027586 0.000175 0.000026 4 H -0.000172 0.000027 0.000018 -0.029236 -0.001142 -0.000017 5 C -0.001141 0.003603 -0.006022 0.216301 0.259102 -0.080598 6 H 0.000005 -0.000133 0.000112 -0.030658 -0.029746 -0.000462 7 H 0.003038 -0.000051 -0.000257 -0.030657 -0.029743 -0.000461 8 C -0.002505 -0.002556 0.003269 0.230178 0.003988 -0.000039 9 H -0.000358 0.002781 -0.000014 -0.027508 -0.000202 0.000000 10 H 0.003044 -0.000359 0.000019 -0.028233 0.000110 0.000001 11 H 0.000012 0.000016 -0.000159 -0.028233 0.000110 0.000001 12 C 0.388066 0.389381 0.387200 0.225963 -0.005986 -0.001680 13 H 0.497946 -0.022777 -0.021765 -0.029235 -0.001142 -0.000017 14 H -0.022777 0.490438 -0.020471 -0.027586 0.000174 0.000026 15 H -0.021765 -0.020471 0.469348 -0.027786 0.010076 0.002357 16 N -0.029235 -0.027586 -0.027786 6.876696 -0.037500 -0.001051 17 C -0.001142 0.000174 0.010076 -0.037500 4.683632 0.786486 18 N -0.000017 0.000026 0.002357 -0.001051 0.786486 6.691093 Mulliken atomic charges: 1 1 C -0.205730 2 H 0.204314 3 H 0.187632 4 H 0.183559 5 C -0.086537 6 H 0.219428 7 H 0.219428 8 C -0.191162 9 H 0.190019 10 H 0.185071 11 H 0.185071 12 C -0.205729 13 H 0.183558 14 H 0.187633 15 H 0.204312 16 N -0.422046 17 C 0.357516 18 N -0.396340 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.369775 5 C 0.352320 8 C 0.369000 12 C 0.369775 16 N -0.422046 17 C 0.357516 18 N -0.396340 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 808.5730 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6560 Y= 1.0081 Z= 0.0001 Tot= 5.7451 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7719 YY= -33.6017 ZZ= -34.4917 XY= 1.8334 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4835 YY= 2.6867 ZZ= 1.7967 XY= 1.8334 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.1714 YYY= 1.2066 ZZZ= 0.0003 XYY= -5.6143 XXY= 5.2116 XXZ= 0.0001 XZZ= -5.8076 YZZ= -1.0442 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -673.0221 YYYY= -191.5943 ZZZZ= -180.9917 XXXY= 9.3092 XXXZ= 0.0019 YYYX= 3.4758 YYYZ= -0.0004 ZZZX= -0.0011 ZZZY= 0.0002 XXYY= -127.5048 XXZZ= -135.6810 YYZZ= -56.6583 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= -0.0101 N-N= 3.140945486823D+02 E-N=-1.326453622207D+03 KE= 3.032719125272D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000723817 0.004955424 0.007617940 2 1 -0.000797823 0.000065254 -0.000194918 3 1 0.000487472 0.000521204 -0.000046561 4 1 0.000043217 -0.000470874 0.000478512 5 6 -0.011617185 -0.004810386 0.000000105 6 1 0.000477884 0.000229453 0.000940405 7 1 0.000477341 0.000229896 -0.000940420 8 6 0.008436959 -0.004697226 0.000000224 9 1 0.000480867 0.000557690 0.000000190 10 1 -0.000136789 -0.000313743 -0.000673381 11 1 -0.000136960 -0.000314339 0.000673744 12 6 -0.000722896 0.004956407 -0.007619039 13 1 0.000043220 -0.000470740 -0.000478468 14 1 0.000488138 0.000521202 0.000046757 15 1 -0.000796897 0.000065359 0.000194275 16 7 -0.001217659 -0.000692434 0.000000061 17 6 0.012548119 -0.003312049 -0.000000377 18 7 -0.007333188 0.002979905 0.000000950 ------------------------------------------------------------------- Cartesian Forces: Max 0.012548119 RMS 0.003490565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009870097 RMS 0.002263646 Search for a local minimum. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04603 Eigenvalues --- 0.04719 0.04827 0.04827 0.04882 0.05664 Eigenvalues --- 0.05857 0.05890 0.05890 0.05937 0.05949 Eigenvalues --- 0.05949 0.06345 0.14296 0.14470 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 --- 0.22605 0.28049 0.29138 0.29138 0.29347 Eigenvalues --- 0.34314 0.34314 0.34672 0.34672 0.34675 Eigenvalues --- 0.34675 0.34742 0.34750 0.34750 0.34758 Eigenvalues --- 0.34758 0.38051 1.25845 RFO step: Lambda=-1.41438945D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01621496 RMS(Int)= 0.00009526 Iteration 2 RMS(Cart)= 0.00012436 RMS(Int)= 0.00001246 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 -0.00074 0.00000 -0.00211 -0.00211 2.05859 R2 2.06083 -0.00071 0.00000 -0.00204 -0.00204 2.05879 R3 2.06207 -0.00067 0.00000 -0.00191 -0.00191 2.06016 R4 2.89716 -0.00939 0.00000 -0.03206 -0.03206 2.86510 R5 2.06803 -0.00069 0.00000 -0.00201 -0.00201 2.06602 R6 2.06803 -0.00069 0.00000 -0.00201 -0.00201 2.06602 R7 2.92033 -0.00718 0.00000 -0.02549 -0.02549 2.89484 R8 2.74291 0.00480 0.00000 0.01256 0.01256 2.75547 R9 2.06096 -0.00073 0.00000 -0.00210 -0.00210 2.05886 R10 2.06211 -0.00072 0.00000 -0.00208 -0.00208 2.06002 R11 2.06211 -0.00073 0.00000 -0.00208 -0.00208 2.06002 R12 2.89285 -0.00987 0.00000 -0.03347 -0.03347 2.85938 R13 2.06207 -0.00067 0.00000 -0.00191 -0.00191 2.06016 R14 2.06083 -0.00071 0.00000 -0.00204 -0.00204 2.05879 R15 2.06070 -0.00074 0.00000 -0.00211 -0.00211 2.05859 R16 2.89717 -0.00939 0.00000 -0.03206 -0.03206 2.86510 R17 2.19777 -0.00788 0.00000 -0.00626 -0.00626 2.19151 A1 1.93040 -0.00019 0.00000 -0.00137 -0.00137 1.92904 A2 1.93048 -0.00016 0.00000 0.00002 0.00002 1.93049 A3 1.89499 0.00050 0.00000 0.00353 0.00353 1.89852 A4 1.92764 -0.00007 0.00000 -0.00129 -0.00129 1.92635 A5 1.88564 -0.00015 0.00000 -0.00143 -0.00143 1.88421 A6 1.89344 0.00009 0.00000 0.00063 0.00063 1.89406 A7 1.91108 -0.00095 0.00000 -0.00939 -0.00939 1.90169 A8 1.87212 0.00044 0.00000 0.00296 0.00293 1.87505 A9 1.93551 -0.00134 0.00000 -0.00483 -0.00488 1.93063 A10 1.87212 0.00044 0.00000 0.00295 0.00292 1.87504 A11 1.93552 -0.00134 0.00000 -0.00484 -0.00489 1.93063 A12 1.93533 0.00284 0.00000 0.01347 0.01343 1.94875 A13 1.92512 -0.00014 0.00000 -0.00087 -0.00087 1.92425 A14 1.92512 -0.00014 0.00000 -0.00087 -0.00087 1.92425 A15 1.88695 0.00006 0.00000 0.00035 0.00035 1.88730 A16 1.93209 -0.00024 0.00000 -0.00147 -0.00147 1.93062 A17 1.89676 0.00024 0.00000 0.00149 0.00149 1.89825 A18 1.89676 0.00024 0.00000 0.00149 0.00149 1.89825 A19 1.92764 -0.00007 0.00000 -0.00128 -0.00129 1.92635 A20 1.93048 -0.00016 0.00000 0.00002 0.00002 1.93050 A21 1.89344 0.00009 0.00000 0.00063 0.00063 1.89406 A22 1.93040 -0.00019 0.00000 -0.00137 -0.00137 1.92904 A23 1.88563 -0.00015 0.00000 -0.00143 -0.00143 1.88421 A24 1.89500 0.00050 0.00000 0.00352 0.00352 1.89852 A25 1.91632 0.00048 0.00000 0.00651 0.00650 1.92282 A26 1.91283 0.00003 0.00000 -0.00305 -0.00305 1.90978 A27 1.91573 -0.00042 0.00000 -0.00163 -0.00167 1.91406 A28 1.88961 -0.00059 0.00000 -0.00534 -0.00532 1.88429 A29 1.91633 0.00048 0.00000 0.00649 0.00648 1.92280 A30 1.91283 0.00003 0.00000 -0.00305 -0.00304 1.90978 A31 3.14051 -0.00134 0.00000 -0.02695 -0.02695 3.11356 A32 3.14220 0.00075 0.00000 0.01511 0.01511 3.15731 D1 1.04398 0.00046 0.00000 0.01992 0.01992 1.06390 D2 3.11744 0.00004 0.00000 0.01548 0.01548 3.13292 D3 -1.06414 -0.00017 0.00000 0.00880 0.00881 -1.05533 D4 3.13823 0.00043 0.00000 0.01947 0.01946 -3.12549 D5 -1.07148 0.00001 0.00000 0.01502 0.01502 -1.05646 D6 1.03011 -0.00020 0.00000 0.00835 0.00835 1.03847 D7 -1.05489 0.00031 0.00000 0.01747 0.01746 -1.03743 D8 1.01857 -0.00011 0.00000 0.01302 0.01302 1.03159 D9 3.12017 -0.00032 0.00000 0.00635 0.00635 3.12653 D10 1.06193 0.00029 0.00000 0.00074 0.00074 1.06267 D11 -1.02578 0.00033 0.00000 0.00385 0.00386 -1.02192 D12 -3.11349 0.00037 0.00000 0.00696 0.00699 -3.10650 D13 3.11363 -0.00037 0.00000 -0.00719 -0.00722 3.10641 D14 1.02592 -0.00033 0.00000 -0.00408 -0.00409 1.02183 D15 -1.06179 -0.00029 0.00000 -0.00097 -0.00096 -1.06276 D16 -1.05381 -0.00004 0.00000 -0.00323 -0.00325 -1.05706 D17 -3.14152 0.00000 0.00000 -0.00013 -0.00013 3.14154 D18 1.05396 0.00004 0.00000 0.00299 0.00300 1.05696 D19 1.05167 -0.00024 0.00000 -0.00288 -0.00289 1.04878 D20 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 D21 -1.05170 0.00024 0.00000 0.00292 0.00293 -1.04877 D22 3.14135 -0.00024 0.00000 -0.00287 -0.00288 3.13847 D23 -1.05193 0.00000 0.00000 0.00004 0.00004 -1.05189 D24 1.03798 0.00024 0.00000 0.00293 0.00293 1.04092 D25 -1.03802 -0.00024 0.00000 -0.00289 -0.00289 -1.04091 D26 1.05189 0.00000 0.00000 0.00002 0.00002 1.05191 D27 -3.14139 0.00024 0.00000 0.00291 0.00292 -3.13847 D28 -3.12018 0.00032 0.00000 -0.00632 -0.00632 -3.12650 D29 1.05489 -0.00031 0.00000 -0.01744 -0.01744 1.03744 D30 -1.01858 0.00011 0.00000 -0.01299 -0.01299 -1.03157 D31 -1.03013 0.00020 0.00000 -0.00831 -0.00832 -1.03844 D32 -3.13824 -0.00043 0.00000 -0.01944 -0.01944 3.12550 D33 1.07147 -0.00001 0.00000 -0.01499 -0.01498 1.05649 D34 1.06413 0.00017 0.00000 -0.00877 -0.00877 1.05536 D35 -1.04399 -0.00046 0.00000 -0.01989 -0.01989 -1.06388 D36 -3.11746 -0.00004 0.00000 -0.01544 -0.01544 -3.13290 Item Value Threshold Converged? Maximum Force 0.009870 0.000450 NO RMS Force 0.002264 0.000300 NO Maximum Displacement 0.037309 0.001800 NO RMS Displacement 0.016232 0.001200 NO Predicted change in Energy=-7.140946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580344 -0.890269 -1.239456 2 1 0 0.372713 -1.417856 -1.233274 3 1 0 -1.408623 -1.597437 -1.211115 4 1 0 -0.658453 -0.249323 -2.117861 5 6 0 0.467177 1.010611 0.000036 6 1 0 0.342752 1.633481 -0.889818 7 1 0 0.342633 1.633507 0.889855 8 6 0 -1.979490 0.728436 -0.000049 9 1 0 -2.786996 -0.002967 -0.000077 10 1 0 -2.030491 1.346786 0.896276 11 1 0 -2.030442 1.346801 -0.896367 12 6 0 -0.580413 -0.890298 1.239401 13 1 0 -0.658594 -0.249375 2.117816 14 1 0 -1.408676 -1.597483 1.210986 15 1 0 0.372656 -1.417864 1.233267 16 7 0 -0.665109 -0.021181 -0.000019 17 6 0 1.777698 0.371331 0.000138 18 7 0 2.803182 -0.170223 0.000205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089359 0.000000 3 H 1.089466 1.790503 0.000000 4 H 1.090187 1.792001 1.789513 0.000000 5 C 2.499397 2.725331 3.433282 2.709237 0.000000 6 H 2.709920 3.070751 3.689089 2.460782 1.093292 7 H 3.428600 3.717445 4.233199 3.686946 1.093292 8 C 2.472640 3.414714 2.683702 2.680724 2.462885 9 H 2.681917 3.675112 2.430815 3.012706 3.408369 10 H 3.415948 4.237171 3.673727 3.676286 2.674809 11 H 2.687932 3.678585 3.025601 2.433519 2.674819 12 C 2.478857 2.702016 2.681605 3.418793 2.499385 13 H 3.418794 3.695775 3.669005 4.235677 2.709228 14 H 2.681595 3.029855 2.422100 3.669004 3.433275 15 H 2.702023 2.466542 3.029885 3.695773 2.725304 16 N 1.516148 2.132767 2.122298 2.130105 1.531883 17 C 2.947641 2.587755 3.936473 3.287242 1.458130 18 N 3.674707 2.997538 4.609071 4.058987 2.617497 6 7 8 9 10 6 H 0.000000 7 H 1.779673 0.000000 8 C 2.646432 2.646382 0.000000 9 H 3.642104 3.642061 1.089503 0.000000 10 H 2.984059 2.390391 1.090118 1.788179 0.000000 11 H 2.390455 2.984003 1.090118 1.788179 1.792643 12 C 3.428595 2.709942 2.472641 2.681915 2.687937 13 H 3.686963 2.460810 2.680715 3.012687 2.433514 14 H 4.233202 3.689105 2.683716 2.430827 3.025626 15 H 3.717403 3.070781 3.414713 3.675115 3.678582 16 N 2.132002 2.131997 1.513117 2.121965 2.130481 17 C 2.108106 2.108102 3.774120 4.580014 4.031982 18 N 3.177925 3.177927 4.866368 5.592680 5.144770 11 12 13 14 15 11 H 0.000000 12 C 3.415948 0.000000 13 H 3.676281 1.090187 0.000000 14 H 3.673736 1.089466 1.789514 0.000000 15 H 4.237168 1.089360 1.792002 1.790503 0.000000 16 N 2.130480 1.516146 2.130104 2.122298 2.132762 17 C 4.032020 2.947570 3.287150 3.936414 2.587657 18 N 5.144815 3.674620 4.058871 4.608992 2.997416 16 17 18 16 N 0.000000 17 C 2.474141 0.000000 18 N 3.471492 1.159698 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586421 -0.888016 -1.239482 2 1 0 0.363477 -1.421270 -1.233300 3 1 0 -1.418897 -1.590238 -1.211140 4 1 0 -0.660711 -0.246616 -2.117887 5 6 0 0.472403 1.006592 0.000010 6 1 0 0.351690 1.630191 -0.889843 7 1 0 0.351572 1.630218 0.889829 8 6 0 -1.975901 0.738994 -0.000075 9 1 0 -2.787749 0.012413 -0.000103 10 1 0 -2.023218 1.357637 0.896251 11 1 0 -2.023169 1.357651 -0.896392 12 6 0 -0.586490 -0.888044 1.239376 13 1 0 -0.660852 -0.246667 2.117791 14 1 0 -1.418950 -1.590283 1.210960 15 1 0 0.363420 -1.421277 1.233242 16 7 0 -0.666008 -0.018438 -0.000045 17 6 0 1.779093 0.359518 0.000112 18 7 0 2.801334 -0.188135 0.000180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4646466 1.7569872 1.7394324 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 315.7542334875 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 160 RedAO= T NBF= 160 NBsUse= 160 1.00D-06 NBFU= 160 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=85286726. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393707042 A.U. after 12 cycles Convg = 0.4393D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119126 0.001610495 0.002160671 2 1 -0.000048436 -0.000322526 -0.000594585 3 1 0.000150416 -0.000337752 -0.000602535 4 1 0.000077702 -0.000558898 -0.000524214 5 6 -0.003101424 -0.001395317 0.000000121 6 1 0.000442160 0.000364822 0.000070639 7 1 0.000442083 0.000364945 -0.000070613 8 6 0.002272000 -0.001006600 -0.000000049 9 1 -0.000568347 0.000527279 -0.000000058 10 1 -0.000734695 0.000318251 -0.000134344 11 1 -0.000734578 0.000318448 0.000134201 12 6 0.000118654 0.001609060 -0.002160556 13 1 0.000077772 -0.000558896 0.000524338 14 1 0.000150214 -0.000337599 0.000602676 15 1 -0.000049344 -0.000322542 0.000595093 16 7 0.000855902 0.000220482 0.000000651 17 6 0.000471183 -0.000820000 -0.000001827 18 7 0.000059611 0.000326348 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101424 RMS 0.000858154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002033596 RMS 0.000470033 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.59D-04 DEPred=-7.14D-04 R= 1.06D+00 SS= 1.41D+00 RLast= 9.77D-02 DXNew= 5.0454D-01 2.9298D-01 Trust test= 1.06D+00 RLast= 9.77D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04580 Eigenvalues --- 0.04762 0.04827 0.04906 0.05017 0.05552 Eigenvalues --- 0.05842 0.05866 0.05867 0.05928 0.05954 Eigenvalues --- 0.05955 0.06339 0.14102 0.14258 0.14744 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16102 Eigenvalues --- 0.22758 0.26013 0.29138 0.29189 0.30882 Eigenvalues --- 0.34314 0.34346 0.34672 0.34673 0.34675 Eigenvalues --- 0.34702 0.34743 0.34750 0.34754 0.34758 Eigenvalues --- 0.34955 0.37817 1.26045 RFO step: Lambda=-1.22582229D-04 EMin= 2.29999968D-03 Quartic linear search produced a step of 0.06422. Iteration 1 RMS(Cart)= 0.00408421 RMS(Int)= 0.00002294 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05859 0.00011 -0.00014 0.00028 0.00015 2.05874 R2 2.05879 0.00009 -0.00013 0.00023 0.00010 2.05889 R3 2.06016 0.00009 -0.00012 0.00023 0.00011 2.06026 R4 2.86510 -0.00057 -0.00206 -0.00280 -0.00486 2.86025 R5 2.06602 0.00010 -0.00013 0.00026 0.00013 2.06615 R6 2.06602 0.00010 -0.00013 0.00026 0.00013 2.06615 R7 2.89484 -0.00203 -0.00164 -0.00829 -0.00992 2.88492 R8 2.75547 0.00070 0.00081 0.00225 0.00306 2.75852 R9 2.05886 0.00006 -0.00013 0.00014 0.00001 2.05887 R10 2.06002 0.00011 -0.00013 0.00028 0.00015 2.06017 R11 2.06002 0.00011 -0.00013 0.00028 0.00015 2.06017 R12 2.85938 -0.00012 -0.00215 -0.00120 -0.00335 2.85602 R13 2.06016 0.00009 -0.00012 0.00023 0.00011 2.06026 R14 2.05879 0.00009 -0.00013 0.00023 0.00010 2.05889 R15 2.05859 0.00011 -0.00014 0.00028 0.00014 2.05874 R16 2.86510 -0.00057 -0.00206 -0.00279 -0.00485 2.86025 R17 2.19151 -0.00010 -0.00040 -0.00023 -0.00063 2.19088 A1 1.92904 -0.00070 -0.00009 -0.00474 -0.00484 1.92420 A2 1.93049 -0.00076 0.00000 -0.00515 -0.00517 1.92533 A3 1.89852 0.00068 0.00023 0.00451 0.00472 1.90324 A4 1.92635 -0.00074 -0.00008 -0.00475 -0.00485 1.92150 A5 1.88421 0.00075 -0.00009 0.00501 0.00490 1.88911 A6 1.89406 0.00085 0.00004 0.00574 0.00576 1.89982 A7 1.90169 -0.00056 -0.00060 -0.00297 -0.00360 1.89809 A8 1.87505 0.00076 0.00019 0.00520 0.00538 1.88043 A9 1.93063 -0.00033 -0.00031 -0.00291 -0.00322 1.92741 A10 1.87504 0.00076 0.00019 0.00521 0.00538 1.88043 A11 1.93063 -0.00032 -0.00031 -0.00289 -0.00321 1.92742 A12 1.94875 -0.00027 0.00086 -0.00126 -0.00040 1.94835 A13 1.92425 -0.00081 -0.00006 -0.00545 -0.00553 1.91872 A14 1.92425 -0.00081 -0.00006 -0.00545 -0.00553 1.91872 A15 1.88730 0.00082 0.00002 0.00542 0.00542 1.89272 A16 1.93062 -0.00083 -0.00009 -0.00547 -0.00558 1.92504 A17 1.89825 0.00086 0.00010 0.00577 0.00585 1.90410 A18 1.89825 0.00086 0.00010 0.00577 0.00585 1.90410 A19 1.92635 -0.00074 -0.00008 -0.00475 -0.00485 1.92150 A20 1.93050 -0.00076 0.00000 -0.00515 -0.00517 1.92533 A21 1.89406 0.00085 0.00004 0.00573 0.00576 1.89982 A22 1.92904 -0.00070 -0.00009 -0.00474 -0.00484 1.92420 A23 1.88421 0.00075 -0.00009 0.00501 0.00490 1.88911 A24 1.89852 0.00068 0.00023 0.00451 0.00473 1.90324 A25 1.92282 -0.00009 0.00042 -0.00217 -0.00176 1.92106 A26 1.90978 0.00012 -0.00020 0.00251 0.00231 1.91210 A27 1.91406 -0.00002 -0.00011 -0.00006 -0.00018 1.91388 A28 1.88429 -0.00005 -0.00034 -0.00057 -0.00091 1.88338 A29 1.92280 -0.00009 0.00042 -0.00215 -0.00174 1.92107 A30 1.90978 0.00012 -0.00020 0.00251 0.00231 1.91210 A31 3.11356 0.00059 -0.00173 0.01257 0.01084 3.12439 A32 3.15731 -0.00032 0.00097 -0.00681 -0.00584 3.15147 D1 1.06390 -0.00005 0.00128 -0.00452 -0.00324 1.06066 D2 3.13292 -0.00009 0.00099 -0.00499 -0.00400 3.12892 D3 -1.05533 0.00013 0.00057 -0.00040 0.00016 -1.05517 D4 -3.12549 -0.00006 0.00125 -0.00474 -0.00349 -3.12897 D5 -1.05646 -0.00010 0.00096 -0.00521 -0.00425 -1.06071 D6 1.03847 0.00011 0.00054 -0.00062 -0.00008 1.03838 D7 -1.03743 -0.00004 0.00112 -0.00433 -0.00321 -1.04063 D8 1.03159 -0.00007 0.00084 -0.00480 -0.00396 1.02763 D9 3.12653 0.00014 0.00041 -0.00021 0.00020 3.12672 D10 1.06267 0.00000 0.00005 0.00064 0.00068 1.06335 D11 -1.02192 -0.00007 0.00025 -0.00080 -0.00056 -1.02248 D12 -3.10650 -0.00014 0.00045 -0.00225 -0.00181 -3.10831 D13 3.10641 0.00014 -0.00046 0.00251 0.00205 3.10846 D14 1.02183 0.00007 -0.00026 0.00107 0.00081 1.02264 D15 -1.06276 0.00000 -0.00006 -0.00038 -0.00044 -1.06320 D16 -1.05706 0.00007 -0.00021 0.00159 0.00138 -1.05568 D17 3.14154 0.00000 -0.00001 0.00015 0.00014 -3.14151 D18 1.05696 -0.00007 0.00019 -0.00131 -0.00111 1.05584 D19 1.04878 0.00006 -0.00019 0.00148 0.00130 1.05008 D20 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D21 -1.04877 -0.00006 0.00019 -0.00152 -0.00133 -1.05011 D22 3.13847 0.00006 -0.00018 0.00136 0.00118 3.13965 D23 -1.05189 -0.00001 0.00000 -0.00015 -0.00015 -1.05204 D24 1.04092 -0.00007 0.00019 -0.00164 -0.00145 1.03947 D25 -1.04091 0.00007 -0.00019 0.00160 0.00142 -1.03950 D26 1.05191 0.00001 0.00000 0.00009 0.00009 1.05200 D27 -3.13847 -0.00006 0.00019 -0.00140 -0.00121 -3.13968 D28 -3.12650 -0.00014 -0.00041 0.00016 -0.00025 -3.12675 D29 1.03744 0.00004 -0.00112 0.00429 0.00317 1.04061 D30 -1.03157 0.00007 -0.00083 0.00475 0.00391 -1.02766 D31 -1.03844 -0.00012 -0.00053 0.00056 0.00003 -1.03841 D32 3.12550 0.00006 -0.00125 0.00469 0.00344 3.12895 D33 1.05649 0.00010 -0.00096 0.00515 0.00419 1.06068 D34 1.05536 -0.00013 -0.00056 0.00035 -0.00021 1.05514 D35 -1.06388 0.00005 -0.00128 0.00448 0.00320 -1.06068 D36 -3.13290 0.00009 -0.00099 0.00494 0.00395 -3.12895 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.013820 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-6.400318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579374 -0.888642 -1.237258 2 1 0 0.373912 -1.416006 -1.235360 3 1 0 -1.404032 -1.600279 -1.213463 4 1 0 -0.658503 -0.252987 -2.119477 5 6 0 0.462850 1.006131 0.000050 6 1 0 0.344074 1.631851 -0.888658 7 1 0 0.344084 1.631743 0.888837 8 6 0 -1.977952 0.729921 -0.000069 9 1 0 -2.790705 0.004346 -0.000130 10 1 0 -2.033683 1.350410 0.894590 11 1 0 -2.033578 1.350443 -0.894712 12 6 0 -0.579499 -0.888659 1.237242 13 1 0 -0.658686 -0.253011 2.119462 14 1 0 -1.404172 -1.600276 1.213371 15 1 0 0.373775 -1.416046 1.235421 16 7 0 -0.666445 -0.021147 -0.000007 17 6 0 1.774014 0.364483 -0.000002 18 7 0 2.805100 -0.165601 0.000106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089436 0.000000 3 H 1.089520 1.787602 0.000000 4 H 1.090243 1.788898 1.786582 0.000000 5 C 2.491451 2.720459 3.428008 2.708359 0.000000 6 H 2.706874 3.067658 3.688908 2.464283 1.093360 7 H 3.424237 3.715088 4.233385 3.688813 1.093361 8 C 2.471114 3.414999 2.689153 2.683085 2.456381 9 H 2.686614 3.682118 2.443330 3.017306 3.404290 10 H 3.416598 4.241021 3.680614 3.680571 2.674212 11 H 2.691756 3.683109 3.033924 2.441694 2.674192 12 C 2.474500 2.702009 2.681830 3.417292 2.491459 13 H 3.417292 3.697790 3.671384 4.238939 2.708356 14 H 2.681845 3.031802 2.426834 3.671388 3.428014 15 H 2.701997 2.470781 3.031760 3.697789 2.720481 16 N 1.513578 2.134027 2.123716 2.132127 1.526633 17 C 2.939313 2.580026 3.928455 3.284902 1.459748 18 N 3.675394 3.000093 4.609538 4.061626 2.618986 6 7 8 9 10 6 H 0.000000 7 H 1.777495 0.000000 8 C 2.644783 2.644861 0.000000 9 H 3.642128 3.642195 1.089507 0.000000 10 H 2.985450 2.394360 1.090196 1.784795 0.000000 11 H 2.394255 2.985541 1.090196 1.784796 1.789302 12 C 3.424239 2.706810 2.471116 2.686630 2.691746 13 H 3.688770 2.464201 2.683101 3.017351 2.441698 14 H 4.233384 3.688858 2.689142 2.443332 3.033885 15 H 3.715142 3.067576 3.415001 3.682123 3.683110 16 N 2.131491 2.131492 1.511342 2.124412 2.133263 17 C 2.107288 2.107293 3.769722 4.578904 4.033721 18 N 3.174490 3.174411 4.866164 5.598385 5.149001 11 12 13 14 15 11 H 0.000000 12 C 3.416600 0.000000 13 H 3.680576 1.090243 0.000000 14 H 3.680613 1.089520 1.786581 0.000000 15 H 4.241023 1.089436 1.788898 1.787602 0.000000 16 N 2.133263 1.513580 2.132128 2.123717 2.134030 17 C 4.033656 2.939416 3.285036 3.928539 2.580160 18 N 5.148970 3.675436 4.061666 4.609585 3.000160 16 17 18 16 N 0.000000 17 C 2.470739 0.000000 18 N 3.474549 1.159364 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.584016 -0.887014 -1.237264 2 1 0 0.366757 -1.418897 -1.235366 3 1 0 -1.412042 -1.594728 -1.213469 4 1 0 -0.660125 -0.250989 -2.119483 5 6 0 0.467192 1.002791 0.000044 6 1 0 0.351388 1.629068 -0.888665 7 1 0 0.351398 1.628960 0.888830 8 6 0 -1.974894 0.738171 -0.000076 9 1 0 -2.791082 0.016463 -0.000136 10 1 0 -2.027678 1.358918 0.894583 11 1 0 -2.027573 1.358950 -0.894719 12 6 0 -0.584140 -0.887030 1.237236 13 1 0 -0.660309 -0.251013 2.119456 14 1 0 -1.412182 -1.594724 1.213365 15 1 0 0.366619 -1.418937 1.235415 16 7 0 -0.666967 -0.019115 -0.000013 17 6 0 1.775296 0.354925 -0.000009 18 7 0 2.803853 -0.180048 0.000099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4770947 1.7582229 1.7412909 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 315.9863220227 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=85286740. SCF Done: E(RB3LYP) = -306.393768663 A.U. after 9 cycles Convg = 0.5363D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000202286 -0.000024156 0.000039406 2 1 0.000101103 -0.000066278 0.000008596 3 1 -0.000095823 -0.000110547 -0.000059437 4 1 0.000009806 0.000073545 -0.000115323 5 6 -0.000203870 -0.000276865 -0.000004948 6 1 0.000128045 0.000084022 -0.000092135 7 1 0.000129776 0.000083725 0.000092128 8 6 -0.000124666 -0.000232150 0.000000304 9 1 -0.000146866 -0.000096712 0.000000180 10 1 0.000038746 0.000044106 0.000135834 11 1 0.000038591 0.000043809 -0.000135733 12 6 -0.000201155 -0.000023144 -0.000039907 13 1 0.000009666 0.000073503 0.000115205 14 1 -0.000095704 -0.000110678 0.000059143 15 1 0.000101803 -0.000065915 -0.000008864 16 7 0.000296900 0.000366909 -0.000000620 17 6 -0.000307121 0.000533446 0.000010695 18 7 0.000523057 -0.000296621 -0.000004524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000533446 RMS 0.000166251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000604390 RMS 0.000120812 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.16D-05 DEPred=-6.40D-05 R= 9.63D-01 SS= 1.41D+00 RLast= 3.33D-02 DXNew= 5.0454D-01 9.9948D-02 Trust test= 9.63D-01 RLast= 3.33D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04613 Eigenvalues --- 0.04752 0.04827 0.04910 0.05142 0.05533 Eigenvalues --- 0.05781 0.05811 0.05814 0.05869 0.05900 Eigenvalues --- 0.05901 0.06287 0.13013 0.14251 0.14544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16463 Eigenvalues --- 0.23311 0.27219 0.29138 0.29225 0.30823 Eigenvalues --- 0.34314 0.34349 0.34672 0.34674 0.34675 Eigenvalues --- 0.34704 0.34746 0.34750 0.34757 0.34758 Eigenvalues --- 0.35168 0.37726 1.26928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.27312383D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95911 0.04089 Iteration 1 RMS(Cart)= 0.00282457 RMS(Int)= 0.00000513 Iteration 2 RMS(Cart)= 0.00000552 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05874 0.00012 -0.00001 0.00034 0.00033 2.05907 R2 2.05889 0.00014 0.00000 0.00041 0.00040 2.05930 R3 2.06026 0.00014 0.00000 0.00038 0.00038 2.06064 R4 2.86025 0.00016 0.00020 0.00020 0.00040 2.86065 R5 2.06615 0.00011 -0.00001 0.00031 0.00031 2.06646 R6 2.06615 0.00011 -0.00001 0.00031 0.00030 2.06646 R7 2.88492 0.00028 0.00041 0.00023 0.00063 2.88555 R8 2.75852 0.00010 -0.00012 0.00046 0.00034 2.75886 R9 2.05887 0.00017 0.00000 0.00047 0.00047 2.05934 R10 2.06017 0.00014 -0.00001 0.00039 0.00038 2.06056 R11 2.06017 0.00014 -0.00001 0.00039 0.00038 2.06056 R12 2.85602 0.00005 0.00014 -0.00007 0.00007 2.85609 R13 2.06026 0.00014 0.00000 0.00038 0.00038 2.06064 R14 2.05889 0.00014 0.00000 0.00041 0.00040 2.05930 R15 2.05874 0.00012 -0.00001 0.00034 0.00033 2.05907 R16 2.86025 0.00016 0.00020 0.00019 0.00039 2.86064 R17 2.19088 0.00060 0.00003 0.00042 0.00044 2.19132 A1 1.92420 -0.00003 0.00020 -0.00050 -0.00031 1.92389 A2 1.92533 0.00000 0.00021 -0.00055 -0.00033 1.92499 A3 1.90324 -0.00002 -0.00019 0.00020 0.00001 1.90325 A4 1.92150 -0.00004 0.00020 -0.00051 -0.00031 1.92120 A5 1.88911 0.00010 -0.00020 0.00101 0.00081 1.88991 A6 1.89982 0.00000 -0.00024 0.00040 0.00016 1.89999 A7 1.89809 -0.00008 0.00015 -0.00061 -0.00047 1.89762 A8 1.88043 0.00008 -0.00022 0.00106 0.00084 1.88127 A9 1.92741 -0.00027 0.00013 -0.00165 -0.00152 1.92590 A10 1.88043 0.00008 -0.00022 0.00106 0.00084 1.88127 A11 1.92742 -0.00028 0.00013 -0.00168 -0.00155 1.92587 A12 1.94835 0.00047 0.00002 0.00190 0.00191 1.95027 A13 1.91872 0.00001 0.00023 -0.00029 -0.00007 1.91866 A14 1.91872 0.00001 0.00023 -0.00029 -0.00007 1.91866 A15 1.89272 0.00007 -0.00022 0.00090 0.00068 1.89340 A16 1.92504 0.00007 0.00023 -0.00011 0.00012 1.92516 A17 1.90410 -0.00008 -0.00024 -0.00010 -0.00033 1.90377 A18 1.90410 -0.00008 -0.00024 -0.00009 -0.00033 1.90377 A19 1.92150 -0.00004 0.00020 -0.00050 -0.00030 1.92120 A20 1.92533 0.00000 0.00021 -0.00055 -0.00033 1.92499 A21 1.89982 0.00000 -0.00024 0.00040 0.00017 1.89999 A22 1.92420 -0.00003 0.00020 -0.00050 -0.00030 1.92389 A23 1.88911 0.00010 -0.00020 0.00101 0.00081 1.88991 A24 1.90324 -0.00002 -0.00019 0.00019 0.00000 1.90324 A25 1.92106 0.00003 0.00007 0.00079 0.00086 1.92192 A26 1.91210 -0.00008 -0.00009 -0.00111 -0.00121 1.91089 A27 1.91388 0.00003 0.00001 -0.00014 -0.00014 1.91375 A28 1.88338 0.00008 0.00004 0.00081 0.00085 1.88423 A29 1.92107 0.00002 0.00007 0.00077 0.00084 1.92191 A30 1.91210 -0.00008 -0.00009 -0.00112 -0.00121 1.91089 A31 3.12439 -0.00007 -0.00044 -0.00050 -0.00094 3.12345 A32 3.15147 0.00003 0.00024 0.00006 0.00030 3.15176 D1 1.06066 0.00000 0.00013 0.00451 0.00465 1.06530 D2 3.12892 0.00007 0.00016 0.00530 0.00546 3.13438 D3 -1.05517 -0.00006 -0.00001 0.00315 0.00314 -1.05203 D4 -3.12897 0.00001 0.00014 0.00461 0.00475 -3.12422 D5 -1.06071 0.00008 0.00017 0.00540 0.00557 -1.05514 D6 1.03838 -0.00006 0.00000 0.00325 0.00325 1.04164 D7 -1.04063 0.00002 0.00013 0.00482 0.00495 -1.03569 D8 1.02763 0.00009 0.00016 0.00561 0.00577 1.03340 D9 3.12672 -0.00004 -0.00001 0.00345 0.00345 3.13017 D10 1.06335 -0.00003 -0.00003 -0.00079 -0.00081 1.06254 D11 -1.02248 0.00000 0.00002 -0.00038 -0.00036 -1.02283 D12 -3.10831 0.00004 0.00007 0.00004 0.00011 -3.10820 D13 3.10846 -0.00004 -0.00008 -0.00040 -0.00048 3.10798 D14 1.02264 0.00000 -0.00003 0.00001 -0.00002 1.02261 D15 -1.06320 0.00003 0.00002 0.00043 0.00045 -1.06275 D16 -1.05568 -0.00004 -0.00006 -0.00061 -0.00067 -1.05635 D17 -3.14151 0.00000 -0.00001 -0.00021 -0.00021 3.14146 D18 1.05584 0.00003 0.00005 0.00021 0.00025 1.05610 D19 1.05008 -0.00003 -0.00005 -0.00074 -0.00080 1.04928 D20 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14157 D21 -1.05011 0.00003 0.00005 0.00081 0.00087 -1.04924 D22 3.13965 -0.00002 -0.00005 -0.00062 -0.00067 3.13898 D23 -1.05204 0.00001 0.00001 0.00017 0.00017 -1.05187 D24 1.03947 0.00004 0.00006 0.00093 0.00099 1.04046 D25 -1.03950 -0.00004 -0.00006 -0.00087 -0.00092 -1.04042 D26 1.05200 -0.00001 0.00000 -0.00008 -0.00008 1.05192 D27 -3.13968 0.00002 0.00005 0.00069 0.00074 -3.13894 D28 -3.12675 0.00005 0.00001 -0.00338 -0.00337 -3.13012 D29 1.04061 -0.00002 -0.00013 -0.00475 -0.00488 1.03573 D30 -1.02766 -0.00009 -0.00016 -0.00553 -0.00569 -1.03335 D31 -1.03841 0.00006 0.00000 -0.00317 -0.00317 -1.04159 D32 3.12895 -0.00001 -0.00014 -0.00455 -0.00469 3.12426 D33 1.06068 -0.00007 -0.00017 -0.00532 -0.00549 1.05519 D34 1.05514 0.00006 0.00001 -0.00307 -0.00306 1.05208 D35 -1.06068 0.00000 -0.00013 -0.00445 -0.00458 -1.06526 D36 -3.12895 -0.00007 -0.00016 -0.00522 -0.00539 -3.13434 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008002 0.001800 NO RMS Displacement 0.002824 0.001200 NO Predicted change in Energy=-2.914838D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.580158 -0.888958 -1.237402 2 1 0 0.371151 -1.420235 -1.233886 3 1 0 -1.407663 -1.597687 -1.215970 4 1 0 -0.654857 -0.252879 -2.119951 5 6 0 0.463385 1.006589 0.000016 6 1 0 0.345397 1.632643 -0.888761 7 1 0 0.345231 1.632745 0.888699 8 6 0 -1.978280 0.728560 -0.000034 9 1 0 -2.790946 0.002515 -0.000037 10 1 0 -2.034243 1.349103 0.894821 11 1 0 -2.034234 1.349100 -0.894892 12 6 0 -0.580193 -0.888998 1.237320 13 1 0 -0.654966 -0.252954 2.119888 14 1 0 -1.407668 -1.597760 1.215816 15 1 0 0.371138 -1.420235 1.233836 16 7 0 -0.665949 -0.021145 -0.000027 17 6 0 1.776066 0.367637 0.000201 18 7 0 2.807969 -0.161367 0.000305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089613 0.000000 3 H 1.089734 1.787732 0.000000 4 H 1.090444 1.789000 1.786731 0.000000 5 C 2.492646 2.724058 3.429533 2.707579 0.000000 6 H 2.708629 3.072431 3.689893 2.464047 1.093522 7 H 3.425731 3.718431 4.235323 3.688866 1.093522 8 C 2.470260 3.414606 2.686173 2.684905 2.457444 9 H 2.685773 3.680415 2.439797 3.020288 3.405706 10 H 3.416087 4.241054 3.678533 3.682105 2.675096 11 H 2.690828 3.683749 3.029726 2.443315 2.675122 12 C 2.474722 2.700764 2.684321 3.417820 2.492634 13 H 3.417820 3.696385 3.674617 4.239839 2.707585 14 H 2.684298 3.032615 2.431786 3.674612 3.429525 15 H 2.700784 2.467722 3.032684 3.696387 2.724021 16 N 1.513788 2.134347 2.124651 2.132581 1.526968 17 C 2.943209 2.587130 3.934170 3.284732 1.459928 18 N 3.679771 3.007667 4.616697 4.061406 2.619388 6 7 8 9 10 6 H 0.000000 7 H 1.777461 0.000000 8 C 2.647012 2.646904 0.000000 9 H 3.644693 3.644600 1.089756 0.000000 10 H 2.987347 2.396327 1.090399 1.785124 0.000000 11 H 2.396472 2.987223 1.090399 1.785125 1.789712 12 C 3.425728 2.708715 2.470260 2.685754 2.690847 13 H 3.688926 2.464160 2.684884 3.020225 2.443313 14 H 4.235326 3.689963 2.686198 2.439803 3.029791 15 H 3.718352 3.072536 3.414604 3.680412 3.683751 16 N 2.132529 2.132527 1.511380 2.125129 2.133204 17 C 2.106492 2.106470 3.771654 4.581584 4.035105 18 N 3.173826 3.173825 4.868280 5.601313 5.150601 11 12 13 14 15 11 H 0.000000 12 C 3.416086 0.000000 13 H 3.682099 1.090444 0.000000 14 H 3.678541 1.089734 1.786731 0.000000 15 H 4.241051 1.089613 1.789000 1.787733 0.000000 16 N 2.133204 1.513787 2.132580 2.124650 2.134343 17 C 4.035201 2.943052 3.284528 3.934040 2.586922 18 N 5.150711 3.679579 4.061150 4.616524 3.007407 16 17 18 16 N 0.000000 17 C 2.472769 0.000000 18 N 3.476747 1.159599 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586895 -0.886838 -1.237440 2 1 0 0.360881 -1.424392 -1.233924 3 1 0 -1.419067 -1.590082 -1.216008 4 1 0 -0.657387 -0.250280 -2.119989 5 6 0 0.469156 1.001768 -0.000022 6 1 0 0.355308 1.628588 -0.888800 7 1 0 0.355143 1.628692 0.888661 8 6 0 -1.974294 0.739886 -0.000073 9 1 0 -2.791742 0.019229 -0.000075 10 1 0 -2.026154 1.360785 0.894782 11 1 0 -2.026145 1.360783 -0.894930 12 6 0 -0.586931 -0.886879 1.237282 13 1 0 -0.657497 -0.250354 2.119850 14 1 0 -1.419072 -1.590155 1.215778 15 1 0 0.360868 -1.424393 1.233798 16 7 0 -0.666948 -0.018477 -0.000066 17 6 0 1.777584 0.354153 0.000162 18 7 0 2.805968 -0.181660 0.000266 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4761094 1.7559559 1.7391056 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 315.8817165048 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=85286740. SCF Done: E(RB3LYP) = -306.393769856 A.U. after 8 cycles Convg = 0.5611D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058127 -0.000045896 -0.000080259 2 1 0.000035990 0.000021997 0.000007942 3 1 0.000004431 0.000008888 0.000047444 4 1 -0.000003349 0.000024049 0.000014469 5 6 -0.000035214 -0.000075057 0.000002399 6 1 -0.000044478 -0.000017852 -0.000028492 7 1 -0.000046221 -0.000017341 0.000028752 8 6 -0.000116538 0.000116449 -0.000000212 9 1 0.000049297 -0.000029159 -0.000000263 10 1 0.000012587 -0.000000982 0.000007656 11 1 0.000012802 -0.000000533 -0.000007826 12 6 0.000056471 -0.000047558 0.000080920 13 1 -0.000003122 0.000024207 -0.000014298 14 1 0.000004141 0.000009201 -0.000047206 15 1 0.000034775 0.000021856 -0.000007511 16 7 0.000069222 0.000073144 0.000000983 17 6 -0.000140709 -0.000063312 -0.000005875 18 7 0.000051785 -0.000002103 0.000001375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140709 RMS 0.000046063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000283067 RMS 0.000047311 Search for a local minimum. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-06 DEPred=-2.91D-06 R= 4.09D-01 Trust test= 4.09D-01 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00265 0.04643 Eigenvalues --- 0.04818 0.04828 0.04904 0.05415 0.05519 Eigenvalues --- 0.05784 0.05801 0.05810 0.05866 0.05894 Eigenvalues --- 0.05894 0.06251 0.13905 0.14256 0.14489 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16097 0.16348 Eigenvalues --- 0.23032 0.29135 0.29140 0.29537 0.32175 Eigenvalues --- 0.34181 0.34314 0.34568 0.34672 0.34675 Eigenvalues --- 0.34675 0.34720 0.34747 0.34750 0.34758 Eigenvalues --- 0.35229 0.37992 1.24749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.76475515D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.70610 0.28372 0.01018 Iteration 1 RMS(Cart)= 0.00135688 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05907 0.00002 -0.00010 0.00015 0.00005 2.05912 R2 2.05930 -0.00001 -0.00012 0.00013 0.00001 2.05931 R3 2.06064 0.00000 -0.00011 0.00014 0.00003 2.06067 R4 2.86065 0.00001 -0.00007 0.00015 0.00008 2.86072 R5 2.06646 0.00002 -0.00009 0.00014 0.00005 2.06651 R6 2.06646 0.00002 -0.00009 0.00014 0.00005 2.06651 R7 2.88555 -0.00028 -0.00009 -0.00049 -0.00057 2.88498 R8 2.75886 -0.00004 -0.00013 0.00004 -0.00009 2.75878 R9 2.05934 -0.00002 -0.00014 0.00012 -0.00002 2.05932 R10 2.06056 0.00001 -0.00011 0.00015 0.00003 2.06059 R11 2.06056 0.00001 -0.00011 0.00015 0.00004 2.06059 R12 2.85609 0.00008 0.00001 0.00020 0.00022 2.85631 R13 2.06064 0.00000 -0.00011 0.00014 0.00003 2.06067 R14 2.05930 -0.00001 -0.00012 0.00013 0.00001 2.05931 R15 2.05907 0.00002 -0.00010 0.00015 0.00005 2.05912 R16 2.86064 0.00001 -0.00007 0.00015 0.00008 2.86073 R17 2.19132 0.00005 -0.00012 0.00018 0.00006 2.19138 A1 1.92389 0.00004 0.00014 0.00007 0.00021 1.92410 A2 1.92499 0.00002 0.00015 -0.00004 0.00011 1.92510 A3 1.90325 -0.00002 -0.00005 -0.00009 -0.00014 1.90311 A4 1.92120 0.00004 0.00014 0.00009 0.00023 1.92143 A5 1.88991 -0.00006 -0.00029 0.00005 -0.00024 1.88967 A6 1.89999 -0.00003 -0.00011 -0.00008 -0.00018 1.89981 A7 1.89762 0.00005 0.00017 0.00015 0.00033 1.89795 A8 1.88127 -0.00003 -0.00030 0.00013 -0.00017 1.88110 A9 1.92590 0.00009 0.00048 -0.00025 0.00022 1.92612 A10 1.88127 -0.00003 -0.00030 0.00014 -0.00016 1.88110 A11 1.92587 0.00010 0.00049 -0.00023 0.00026 1.92612 A12 1.95027 -0.00018 -0.00056 0.00008 -0.00047 1.94979 A13 1.91866 0.00004 0.00008 0.00012 0.00020 1.91886 A14 1.91866 0.00004 0.00008 0.00012 0.00020 1.91886 A15 1.89340 -0.00007 -0.00025 -0.00007 -0.00032 1.89307 A16 1.92516 0.00001 0.00002 0.00013 0.00015 1.92531 A17 1.90377 -0.00001 0.00004 -0.00016 -0.00012 1.90365 A18 1.90377 -0.00001 0.00004 -0.00016 -0.00012 1.90365 A19 1.92120 0.00004 0.00014 0.00009 0.00023 1.92142 A20 1.92499 0.00002 0.00015 -0.00004 0.00011 1.92510 A21 1.89999 -0.00003 -0.00011 -0.00008 -0.00018 1.89981 A22 1.92389 0.00004 0.00014 0.00007 0.00021 1.92410 A23 1.88991 -0.00006 -0.00029 0.00005 -0.00024 1.88967 A24 1.90324 -0.00002 -0.00005 -0.00009 -0.00013 1.90311 A25 1.92192 -0.00003 -0.00023 -0.00009 -0.00032 1.92160 A26 1.91089 0.00002 0.00033 -0.00008 0.00025 1.91114 A27 1.91375 0.00001 0.00004 -0.00003 0.00002 1.91376 A28 1.88423 0.00001 -0.00024 0.00035 0.00011 1.88434 A29 1.92191 -0.00003 -0.00023 -0.00007 -0.00030 1.92160 A30 1.91089 0.00002 0.00033 -0.00008 0.00025 1.91114 A31 3.12345 0.00003 0.00017 0.00003 0.00020 3.12365 A32 3.15176 -0.00001 -0.00003 -0.00004 -0.00007 3.15169 D1 1.06530 -0.00003 -0.00133 -0.00135 -0.00268 1.06262 D2 3.13438 -0.00002 -0.00157 -0.00102 -0.00258 3.13180 D3 -1.05203 0.00002 -0.00093 -0.00118 -0.00211 -1.05414 D4 -3.12422 -0.00003 -0.00136 -0.00129 -0.00265 -3.12687 D5 -1.05514 -0.00002 -0.00160 -0.00096 -0.00255 -1.05769 D6 1.04164 0.00002 -0.00095 -0.00112 -0.00208 1.03956 D7 -1.03569 -0.00002 -0.00142 -0.00120 -0.00262 -1.03831 D8 1.03340 -0.00002 -0.00165 -0.00087 -0.00252 1.03087 D9 3.13017 0.00002 -0.00101 -0.00103 -0.00205 3.12812 D10 1.06254 0.00000 0.00023 0.00005 0.00028 1.06282 D11 -1.02283 -0.00001 0.00011 -0.00001 0.00010 -1.02274 D12 -3.10820 -0.00003 -0.00001 -0.00009 -0.00010 -3.10830 D13 3.10798 0.00003 0.00012 0.00037 0.00049 3.10848 D14 1.02261 0.00001 0.00000 0.00031 0.00030 1.02292 D15 -1.06275 0.00000 -0.00013 0.00023 0.00011 -1.06264 D16 -1.05635 0.00002 0.00018 0.00023 0.00041 -1.05594 D17 3.14146 0.00000 0.00006 0.00016 0.00022 -3.14150 D18 1.05610 -0.00001 -0.00006 0.00009 0.00003 1.05612 D19 1.04928 0.00002 0.00022 -0.00009 0.00013 1.04941 D20 -3.14157 0.00000 -0.00001 -0.00003 -0.00005 3.14157 D21 -1.04924 -0.00002 -0.00024 0.00004 -0.00020 -1.04944 D22 3.13898 0.00002 0.00019 -0.00007 0.00011 3.13909 D23 -1.05187 0.00000 -0.00005 -0.00001 -0.00006 -1.05193 D24 1.04046 -0.00002 -0.00028 0.00006 -0.00022 1.04024 D25 -1.04042 0.00002 0.00026 -0.00011 0.00015 -1.04027 D26 1.05192 0.00000 0.00002 -0.00005 -0.00003 1.05189 D27 -3.13894 -0.00001 -0.00020 0.00002 -0.00018 -3.13912 D28 -3.13012 -0.00002 0.00099 0.00098 0.00197 -3.12815 D29 1.03573 0.00003 0.00140 0.00116 0.00256 1.03829 D30 -1.03335 0.00002 0.00163 0.00082 0.00245 -1.03090 D31 -1.04159 -0.00002 0.00093 0.00107 0.00200 -1.03958 D32 3.12426 0.00003 0.00134 0.00125 0.00259 3.12685 D33 1.05519 0.00002 0.00157 0.00091 0.00248 1.05766 D34 1.05208 -0.00002 0.00090 0.00113 0.00204 1.05411 D35 -1.06526 0.00003 0.00131 0.00131 0.00262 -1.06264 D36 -3.13434 0.00002 0.00154 0.00097 0.00251 -3.13182 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004192 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-5.159076D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579957 -0.888753 -1.237400 2 1 0 0.372506 -1.418021 -1.234792 3 1 0 -1.406081 -1.599059 -1.214710 4 1 0 -0.656941 -0.252763 -2.119833 5 6 0 0.463316 1.006254 0.000071 6 1 0 0.345340 1.632304 -0.888742 7 1 0 0.345345 1.632186 0.888968 8 6 0 -1.978390 0.729062 -0.000076 9 1 0 -2.790946 0.002909 -0.000146 10 1 0 -2.034191 1.349553 0.894847 11 1 0 -2.034065 1.349584 -0.894987 12 6 0 -0.580114 -0.888767 1.237406 13 1 0 -0.657184 -0.252783 2.119836 14 1 0 -1.406251 -1.599055 1.214616 15 1 0 0.372338 -1.418054 1.234902 16 7 0 -0.666098 -0.020940 0.000002 17 6 0 1.775462 0.366310 0.000022 18 7 0 2.807093 -0.163292 -0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089641 0.000000 3 H 1.089738 1.787890 0.000000 4 H 1.090458 1.789101 1.786889 0.000000 5 C 2.492148 2.722175 3.428993 2.708153 0.000000 6 H 2.708037 3.070011 3.689910 2.464474 1.093547 7 H 3.425311 3.716834 4.234843 3.689241 1.093548 8 C 2.470609 3.414850 2.687567 2.683948 2.457390 9 H 2.685950 3.681144 2.441171 3.018679 3.405426 10 H 3.416326 4.241110 3.679547 3.681377 2.675074 11 H 2.691065 3.683298 3.031680 2.442179 2.675055 12 C 2.474805 2.701732 2.683208 3.417815 2.492157 13 H 3.417814 3.697509 3.673214 4.239670 2.708154 14 H 2.683220 3.032548 2.429325 3.673216 3.428999 15 H 2.701722 2.469695 3.032513 3.697509 2.722197 16 N 1.513830 2.134303 2.124513 2.132493 1.526664 17 C 2.941835 2.583968 3.931980 3.285365 1.459881 18 N 3.678240 3.004357 4.613857 4.062148 2.619375 6 7 8 9 10 6 H 0.000000 7 H 1.777710 0.000000 8 C 2.646751 2.646843 0.000000 9 H 3.644287 3.644365 1.089746 0.000000 10 H 2.987190 2.396270 1.090418 1.785257 0.000000 11 H 2.396151 2.987299 1.090418 1.785258 1.789834 12 C 3.425313 2.707967 2.470609 2.685963 2.691052 13 H 3.689194 2.464388 2.683959 3.018715 2.442176 14 H 4.234839 3.689858 2.687554 2.441171 3.031641 15 H 3.716891 3.069913 3.414851 3.681147 3.683296 16 N 2.132156 2.132159 1.511494 2.124983 2.133232 17 C 2.106630 2.106632 3.771339 4.580846 4.034964 18 N 3.173985 3.174001 4.867971 5.600506 5.150491 11 12 13 14 15 11 H 0.000000 12 C 3.416326 0.000000 13 H 3.681377 1.090458 0.000000 14 H 3.679544 1.089738 1.786889 0.000000 15 H 4.241111 1.089640 1.789101 1.787890 0.000000 16 N 2.133232 1.513831 2.132493 2.124514 2.134304 17 C 4.034893 2.941951 3.285522 3.932073 2.584114 18 N 5.150391 3.678418 4.062402 4.614008 3.004588 16 17 18 16 N 0.000000 17 C 2.472079 0.000000 18 N 3.476106 1.159630 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585851 -0.886834 -1.237396 2 1 0 0.363504 -1.421655 -1.234789 3 1 0 -1.416110 -1.592302 -1.214706 4 1 0 -0.659119 -0.250405 -2.119830 5 6 0 0.468473 1.002047 0.000075 6 1 0 0.354155 1.628776 -0.888738 7 1 0 0.354160 1.628657 0.888972 8 6 0 -1.974811 0.739122 -0.000073 9 1 0 -2.791595 0.017727 -0.000142 10 1 0 -2.026987 1.359928 0.894851 11 1 0 -2.026861 1.359958 -0.894983 12 6 0 -0.586008 -0.886847 1.237409 13 1 0 -0.659363 -0.250423 2.119840 14 1 0 -1.416280 -1.592297 1.214619 15 1 0 0.363336 -1.421688 1.234906 16 7 0 -0.666922 -0.018533 0.000005 17 6 0 1.776858 0.354451 0.000025 18 7 0 2.805378 -0.181169 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765865 1.7565085 1.7397352 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 315.9063943619 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=85286740. SCF Done: E(RB3LYP) = -306.393770605 A.U. after 7 cycles Convg = 0.9991D-08 -V/T = 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001563 -0.000031456 -0.000036235 2 1 -0.000002387 0.000005120 0.000002026 3 1 0.000011905 0.000009531 0.000005007 4 1 0.000003633 0.000000002 0.000009200 5 6 -0.000054963 -0.000019869 0.000001143 6 1 -0.000003239 0.000004183 0.000002675 7 1 -0.000004076 0.000004427 -0.000003179 8 6 -0.000045639 0.000028077 0.000000158 9 1 0.000018659 -0.000006699 0.000000159 10 1 -0.000000023 -0.000009054 -0.000008555 11 1 -0.000000248 -0.000009400 0.000008651 12 6 0.000002608 -0.000029855 0.000035596 13 1 0.000003437 -0.000000106 -0.000009283 14 1 0.000012259 0.000009198 -0.000005054 15 1 -0.000001310 0.000005016 -0.000002426 16 7 0.000052280 0.000032150 -0.000000473 17 6 0.000025282 -0.000016446 -0.000000221 18 7 -0.000019742 0.000025180 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054963 RMS 0.000018275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049342 RMS 0.000009198 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= -7.49D-07 DEPred=-5.16D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.03D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00298 0.04689 Eigenvalues --- 0.04827 0.04862 0.04905 0.05382 0.05525 Eigenvalues --- 0.05787 0.05801 0.05812 0.05868 0.05896 Eigenvalues --- 0.05897 0.06266 0.13869 0.14259 0.14510 Eigenvalues --- 0.15816 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16014 0.16219 Eigenvalues --- 0.22680 0.28336 0.29138 0.30011 0.30269 Eigenvalues --- 0.34229 0.34314 0.34654 0.34672 0.34675 Eigenvalues --- 0.34681 0.34739 0.34750 0.34755 0.34761 Eigenvalues --- 0.34932 0.38080 1.25504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.45122314D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93385 0.03723 0.02668 0.00224 Iteration 1 RMS(Cart)= 0.00024237 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05912 -0.00001 -0.00001 0.00000 -0.00001 2.05911 R2 2.05931 -0.00001 -0.00001 -0.00002 -0.00003 2.05927 R3 2.06067 -0.00001 -0.00001 0.00000 -0.00002 2.06065 R4 2.86072 0.00003 -0.00001 0.00010 0.00010 2.86082 R5 2.06651 0.00000 -0.00001 0.00001 0.00000 2.06651 R6 2.06651 0.00000 -0.00001 0.00001 0.00000 2.06651 R7 2.88498 -0.00005 0.00004 -0.00023 -0.00019 2.88479 R8 2.75878 0.00001 -0.00001 0.00003 0.00002 2.75879 R9 2.05932 -0.00001 -0.00001 -0.00002 -0.00004 2.05929 R10 2.06059 -0.00001 -0.00001 -0.00001 -0.00002 2.06057 R11 2.06059 -0.00001 -0.00001 -0.00001 -0.00002 2.06057 R12 2.85631 0.00003 -0.00001 0.00011 0.00010 2.85641 R13 2.06067 -0.00001 -0.00001 0.00000 -0.00002 2.06065 R14 2.05931 -0.00001 -0.00001 -0.00002 -0.00003 2.05927 R15 2.05912 -0.00001 -0.00001 0.00000 -0.00001 2.05911 R16 2.86073 0.00002 -0.00001 0.00010 0.00009 2.86082 R17 2.19138 -0.00003 -0.00002 0.00000 -0.00001 2.19137 A1 1.92410 0.00000 0.00001 0.00003 0.00004 1.92414 A2 1.92510 0.00000 0.00001 0.00001 0.00003 1.92513 A3 1.90311 0.00000 0.00000 0.00000 0.00000 1.90310 A4 1.92143 0.00001 0.00000 0.00004 0.00005 1.92147 A5 1.88967 -0.00001 -0.00002 -0.00004 -0.00006 1.88961 A6 1.89981 -0.00001 -0.00001 -0.00005 -0.00005 1.89975 A7 1.89795 0.00000 0.00000 -0.00002 -0.00002 1.89793 A8 1.88110 0.00000 -0.00003 0.00004 0.00002 1.88111 A9 1.92612 0.00000 0.00004 -0.00003 0.00001 1.92613 A10 1.88110 0.00000 -0.00003 0.00003 0.00000 1.88111 A11 1.92612 0.00000 0.00004 -0.00004 0.00000 1.92612 A12 1.94979 0.00000 -0.00002 0.00001 -0.00001 1.94978 A13 1.91886 0.00001 0.00000 0.00006 0.00006 1.91892 A14 1.91886 0.00001 0.00000 0.00006 0.00006 1.91892 A15 1.89307 -0.00002 -0.00001 -0.00011 -0.00012 1.89295 A16 1.92531 0.00000 0.00000 0.00003 0.00003 1.92533 A17 1.90365 0.00000 0.00000 -0.00002 -0.00001 1.90364 A18 1.90365 0.00000 0.00000 -0.00002 -0.00001 1.90364 A19 1.92142 0.00001 0.00000 0.00005 0.00005 1.92148 A20 1.92510 0.00000 0.00001 0.00001 0.00003 1.92513 A21 1.89981 -0.00001 -0.00001 -0.00005 -0.00005 1.89975 A22 1.92410 0.00000 0.00001 0.00003 0.00004 1.92414 A23 1.88967 -0.00001 -0.00002 -0.00004 -0.00006 1.88961 A24 1.90311 0.00000 0.00000 -0.00001 -0.00001 1.90310 A25 1.92160 0.00000 0.00000 0.00002 0.00002 1.92162 A26 1.91114 0.00000 0.00001 0.00000 0.00001 1.91115 A27 1.91376 0.00000 0.00000 0.00000 0.00001 1.91377 A28 1.88434 -0.00001 -0.00003 -0.00002 -0.00005 1.88429 A29 1.92160 0.00000 0.00000 0.00000 0.00000 1.92160 A30 1.91114 0.00000 0.00001 0.00000 0.00001 1.91115 A31 3.12365 0.00001 -0.00001 0.00022 0.00021 3.12385 A32 3.15169 0.00000 0.00001 -0.00008 -0.00007 3.15162 D1 1.06262 0.00000 0.00005 0.00038 0.00043 1.06305 D2 3.13180 0.00000 0.00002 0.00037 0.00039 3.13219 D3 -1.05414 0.00000 0.00005 0.00037 0.00042 -1.05372 D4 -3.12687 0.00000 0.00005 0.00039 0.00044 -3.12643 D5 -1.05769 0.00000 0.00002 0.00038 0.00039 -1.05730 D6 1.03956 0.00000 0.00004 0.00038 0.00042 1.03998 D7 -1.03831 0.00000 0.00004 0.00040 0.00043 -1.03787 D8 1.03087 0.00000 0.00001 0.00038 0.00039 1.03126 D9 3.12812 0.00000 0.00004 0.00038 0.00042 3.12854 D10 1.06282 0.00000 0.00000 -0.00022 -0.00022 1.06260 D11 -1.02274 0.00000 0.00001 -0.00022 -0.00021 -1.02295 D12 -3.10830 0.00000 0.00001 -0.00021 -0.00020 -3.10850 D13 3.10848 0.00000 -0.00002 -0.00020 -0.00023 3.10825 D14 1.02292 0.00000 -0.00002 -0.00020 -0.00022 1.02270 D15 -1.06264 0.00000 -0.00002 -0.00019 -0.00021 -1.06285 D16 -1.05594 0.00000 -0.00001 -0.00022 -0.00023 -1.05617 D17 -3.14150 0.00000 -0.00001 -0.00022 -0.00023 3.14146 D18 1.05612 0.00000 -0.00001 -0.00020 -0.00021 1.05591 D19 1.04941 0.00000 0.00001 0.00004 0.00005 1.04946 D20 3.14157 0.00000 0.00000 0.00005 0.00005 -3.14156 D21 -1.04944 0.00000 -0.00001 0.00003 0.00002 -1.04942 D22 3.13909 0.00000 0.00001 0.00003 0.00004 3.13913 D23 -1.05193 0.00000 0.00000 0.00004 0.00004 -1.05189 D24 1.04024 0.00000 -0.00001 0.00002 0.00001 1.04026 D25 -1.04027 0.00000 0.00001 0.00004 0.00006 -1.04022 D26 1.05189 0.00000 0.00000 0.00005 0.00006 1.05195 D27 -3.13912 0.00000 -0.00001 0.00004 0.00003 -3.13909 D28 -3.12815 0.00000 -0.00003 -0.00031 -0.00034 -3.12849 D29 1.03829 0.00000 -0.00004 -0.00034 -0.00037 1.03792 D30 -1.03090 0.00000 -0.00001 -0.00031 -0.00031 -1.03121 D31 -1.03958 0.00000 -0.00004 -0.00030 -0.00034 -1.03993 D32 3.12685 0.00000 -0.00004 -0.00033 -0.00037 3.12648 D33 1.05766 0.00000 -0.00001 -0.00030 -0.00032 1.05735 D34 1.05411 0.00000 -0.00005 -0.00029 -0.00034 1.05377 D35 -1.06264 0.00000 -0.00005 -0.00032 -0.00037 -1.06301 D36 -3.13182 0.00000 -0.00002 -0.00029 -0.00031 -3.13214 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000918 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-1.994786D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5138 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0935 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0935 -DE/DX = 0.0 ! ! R7 R(5,16) 1.5267 -DE/DX = 0.0 ! ! R8 R(5,17) 1.4599 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0904 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(8,16) 1.5115 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0897 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0896 -DE/DX = 0.0 ! ! R16 R(12,16) 1.5138 -DE/DX = 0.0 ! ! R17 R(17,18) 1.1596 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.243 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.3001 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.04 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0895 -DE/DX = 0.0 ! ! A5 A(3,1,16) 108.2702 -DE/DX = 0.0 ! ! A6 A(4,1,16) 108.8509 -DE/DX = 0.0 ! ! A7 A(6,5,7) 108.7443 -DE/DX = 0.0 ! ! A8 A(6,5,16) 107.779 -DE/DX = 0.0 ! ! A9 A(6,5,17) 110.3586 -DE/DX = 0.0 ! ! A10 A(7,5,16) 107.7793 -DE/DX = 0.0 ! ! A11 A(7,5,17) 110.3587 -DE/DX = 0.0 ! ! A12 A(16,5,17) 111.7149 -DE/DX = 0.0 ! ! A13 A(9,8,10) 109.9424 -DE/DX = 0.0 ! ! A14 A(9,8,11) 109.9424 -DE/DX = 0.0 ! ! A15 A(9,8,16) 108.4651 -DE/DX = 0.0 ! ! A16 A(10,8,11) 110.3119 -DE/DX = 0.0 ! ! A17 A(10,8,16) 109.0713 -DE/DX = 0.0 ! ! A18 A(11,8,16) 109.0712 -DE/DX = 0.0 ! ! A19 A(13,12,14) 110.0895 -DE/DX = 0.0 ! ! A20 A(13,12,15) 110.3001 -DE/DX = 0.0 ! ! A21 A(13,12,16) 108.8508 -DE/DX = 0.0 ! ! A22 A(14,12,15) 110.243 -DE/DX = 0.0 ! ! A23 A(14,12,16) 108.2702 -DE/DX = 0.0 ! ! A24 A(15,12,16) 109.0401 -DE/DX = 0.0 ! ! A25 A(1,16,5) 110.0993 -DE/DX = 0.0 ! ! A26 A(1,16,8) 109.5002 -DE/DX = 0.0 ! ! A27 A(1,16,12) 109.6504 -DE/DX = 0.0 ! ! A28 A(5,16,8) 107.9648 -DE/DX = 0.0 ! ! A29 A(5,16,12) 110.0998 -DE/DX = 0.0 ! ! A30 A(8,16,12) 109.5001 -DE/DX = 0.0 ! ! A31 L(5,17,18,2,-1) 178.9717 -DE/DX = 0.0 ! ! A32 L(5,17,18,2,-2) 180.5787 -DE/DX = 0.0 ! ! D1 D(2,1,16,5) 60.8836 -DE/DX = 0.0 ! ! D2 D(2,1,16,8) 179.4389 -DE/DX = 0.0 ! ! D3 D(2,1,16,12) -60.3976 -DE/DX = 0.0 ! ! D4 D(3,1,16,5) -179.1564 -DE/DX = 0.0 ! ! D5 D(3,1,16,8) -60.6011 -DE/DX = 0.0 ! ! D6 D(3,1,16,12) 59.5623 -DE/DX = 0.0 ! ! D7 D(4,1,16,5) -59.4905 -DE/DX = 0.0 ! ! D8 D(4,1,16,8) 59.0648 -DE/DX = 0.0 ! ! D9 D(4,1,16,12) 179.2282 -DE/DX = 0.0 ! ! D10 D(6,5,16,1) 60.8952 -DE/DX = 0.0 ! ! D11 D(6,5,16,8) -58.5985 -DE/DX = 0.0 ! ! D12 D(6,5,16,12) -178.0924 -DE/DX = 0.0 ! ! D13 D(7,5,16,1) 178.1026 -DE/DX = 0.0 ! ! D14 D(7,5,16,8) 58.6089 -DE/DX = 0.0 ! ! D15 D(7,5,16,12) -60.885 -DE/DX = 0.0 ! ! D16 D(17,5,16,1) -60.5009 -DE/DX = 0.0 ! ! D17 D(17,5,16,8) 180.0054 -DE/DX = 0.0 ! ! D18 D(17,5,16,12) 60.5115 -DE/DX = 0.0 ! ! D19 D(9,8,16,1) 60.1268 -DE/DX = 0.0 ! ! D20 D(9,8,16,5) -180.0011 -DE/DX = 0.0 ! ! D21 D(9,8,16,12) -60.1284 -DE/DX = 0.0 ! ! D22 D(10,8,16,1) 179.8568 -DE/DX = 0.0 ! ! D23 D(10,8,16,5) -60.2711 -DE/DX = 0.0 ! ! D24 D(10,8,16,12) 59.6015 -DE/DX = 0.0 ! ! D25 D(11,8,16,1) -59.6031 -DE/DX = 0.0 ! ! D26 D(11,8,16,5) 60.269 -DE/DX = 0.0 ! ! D27 D(11,8,16,12) -179.8583 -DE/DX = 0.0 ! ! D28 D(13,12,16,1) -179.2296 -DE/DX = 0.0 ! ! D29 D(13,12,16,5) 59.4894 -DE/DX = 0.0 ! ! D30 D(13,12,16,8) -59.0661 -DE/DX = 0.0 ! ! D31 D(14,12,16,1) -59.5638 -DE/DX = 0.0 ! ! D32 D(14,12,16,5) 179.1553 -DE/DX = 0.0 ! ! D33 D(14,12,16,8) 60.5997 -DE/DX = 0.0 ! ! D34 D(15,12,16,1) 60.3962 -DE/DX = 0.0 ! ! D35 D(15,12,16,5) -60.8847 -DE/DX = 0.0 ! ! D36 D(15,12,16,8) -179.4403 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.579957 -0.888753 -1.237400 2 1 0 0.372506 -1.418021 -1.234792 3 1 0 -1.406081 -1.599059 -1.214710 4 1 0 -0.656941 -0.252763 -2.119833 5 6 0 0.463316 1.006254 0.000071 6 1 0 0.345340 1.632304 -0.888742 7 1 0 0.345345 1.632186 0.888968 8 6 0 -1.978390 0.729062 -0.000076 9 1 0 -2.790946 0.002909 -0.000146 10 1 0 -2.034191 1.349553 0.894847 11 1 0 -2.034065 1.349584 -0.894987 12 6 0 -0.580114 -0.888767 1.237406 13 1 0 -0.657184 -0.252783 2.119836 14 1 0 -1.406251 -1.599055 1.214616 15 1 0 0.372338 -1.418054 1.234902 16 7 0 -0.666098 -0.020940 0.000002 17 6 0 1.775462 0.366310 0.000022 18 7 0 2.807093 -0.163292 -0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089641 0.000000 3 H 1.089738 1.787890 0.000000 4 H 1.090458 1.789101 1.786889 0.000000 5 C 2.492148 2.722175 3.428993 2.708153 0.000000 6 H 2.708037 3.070011 3.689910 2.464474 1.093547 7 H 3.425311 3.716834 4.234843 3.689241 1.093548 8 C 2.470609 3.414850 2.687567 2.683948 2.457390 9 H 2.685950 3.681144 2.441171 3.018679 3.405426 10 H 3.416326 4.241110 3.679547 3.681377 2.675074 11 H 2.691065 3.683298 3.031680 2.442179 2.675055 12 C 2.474805 2.701732 2.683208 3.417815 2.492157 13 H 3.417814 3.697509 3.673214 4.239670 2.708154 14 H 2.683220 3.032548 2.429325 3.673216 3.428999 15 H 2.701722 2.469695 3.032513 3.697509 2.722197 16 N 1.513830 2.134303 2.124513 2.132493 1.526664 17 C 2.941835 2.583968 3.931980 3.285365 1.459881 18 N 3.678240 3.004357 4.613857 4.062148 2.619375 6 7 8 9 10 6 H 0.000000 7 H 1.777710 0.000000 8 C 2.646751 2.646843 0.000000 9 H 3.644287 3.644365 1.089746 0.000000 10 H 2.987190 2.396270 1.090418 1.785257 0.000000 11 H 2.396151 2.987299 1.090418 1.785258 1.789834 12 C 3.425313 2.707967 2.470609 2.685963 2.691052 13 H 3.689194 2.464388 2.683959 3.018715 2.442176 14 H 4.234839 3.689858 2.687554 2.441171 3.031641 15 H 3.716891 3.069913 3.414851 3.681147 3.683296 16 N 2.132156 2.132159 1.511494 2.124983 2.133232 17 C 2.106630 2.106632 3.771339 4.580846 4.034964 18 N 3.173985 3.174001 4.867971 5.600506 5.150491 11 12 13 14 15 11 H 0.000000 12 C 3.416326 0.000000 13 H 3.681377 1.090458 0.000000 14 H 3.679544 1.089738 1.786889 0.000000 15 H 4.241111 1.089640 1.789101 1.787890 0.000000 16 N 2.133232 1.513831 2.132493 2.124514 2.134304 17 C 4.034893 2.941951 3.285522 3.932073 2.584114 18 N 5.150391 3.678418 4.062402 4.614008 3.004588 16 17 18 16 N 0.000000 17 C 2.472079 0.000000 18 N 3.476106 1.159630 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585851 -0.886834 -1.237396 2 1 0 0.363504 -1.421655 -1.234789 3 1 0 -1.416110 -1.592302 -1.214706 4 1 0 -0.659119 -0.250405 -2.119830 5 6 0 0.468473 1.002047 0.000075 6 1 0 0.354155 1.628776 -0.888738 7 1 0 0.354160 1.628657 0.888972 8 6 0 -1.974811 0.739122 -0.000073 9 1 0 -2.791595 0.017727 -0.000142 10 1 0 -2.026987 1.359928 0.894851 11 1 0 -2.026861 1.359958 -0.894983 12 6 0 -0.586008 -0.886847 1.237409 13 1 0 -0.659363 -0.250423 2.119840 14 1 0 -1.416280 -1.592297 1.214619 15 1 0 0.363336 -1.421688 1.234906 16 7 0 -0.666922 -0.018533 0.000005 17 6 0 1.776858 0.354451 0.000025 18 7 0 2.805378 -0.181169 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4765865 1.7565085 1.7397352 ********************************************************************** 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 -14.51517 -10.47142 -10.42987 -10.42455 Alpha occ. eigenvalues -- -10.42454 -10.40309 -1.21468 -1.07877 -0.97240 Alpha occ. eigenvalues -- -0.94004 -0.93739 -0.83532 -0.74399 -0.72368 Alpha occ. eigenvalues -- -0.71780 -0.66920 -0.65228 -0.61721 -0.60853 Alpha occ. eigenvalues -- -0.60032 -0.59332 -0.59177 -0.59113 -0.52556 Alpha occ. eigenvalues -- -0.50893 -0.50049 Alpha virt. eigenvalues -- -0.18186 -0.14118 -0.12385 -0.08296 -0.07805 Alpha virt. eigenvalues -- -0.07100 -0.06115 -0.04152 -0.03684 -0.03556 Alpha virt. eigenvalues -- -0.02105 -0.02011 -0.01682 0.00427 0.01266 Alpha virt. eigenvalues -- 0.02375 0.03356 0.03899 0.17198 0.27892 Alpha virt. eigenvalues -- 0.27964 0.28841 0.29384 0.34993 0.36061 Alpha virt. eigenvalues -- 0.39380 0.41905 0.44264 0.47134 0.49019 Alpha virt. eigenvalues -- 0.51996 0.52650 0.54760 0.57838 0.58820 Alpha virt. eigenvalues -- 0.60933 0.61924 0.63662 0.64214 0.66887 Alpha virt. eigenvalues -- 0.68191 0.68249 0.69542 0.71482 0.72658 Alpha virt. eigenvalues -- 0.73275 0.74519 0.77620 0.77833 0.80153 Alpha virt. eigenvalues -- 0.81862 0.82386 0.99761 1.02748 1.09776 Alpha virt. eigenvalues -- 1.24659 1.25275 1.26104 1.26315 1.29065 Alpha virt. eigenvalues -- 1.30712 1.34490 1.37105 1.45164 1.52368 Alpha virt. eigenvalues -- 1.55012 1.60000 1.60940 1.61376 1.63376 Alpha virt. eigenvalues -- 1.65747 1.66723 1.68687 1.68977 1.76401 Alpha virt. eigenvalues -- 1.77199 1.81554 1.82011 1.82648 1.83815 Alpha virt. eigenvalues -- 1.86023 1.86800 1.89071 1.89082 1.90521 Alpha virt. eigenvalues -- 1.90855 1.92021 1.94658 1.97165 2.07532 Alpha virt. eigenvalues -- 2.10264 2.11234 2.16841 2.20407 2.21354 Alpha virt. eigenvalues -- 2.31450 2.38766 2.40793 2.43293 2.43650 Alpha virt. eigenvalues -- 2.45542 2.46554 2.47910 2.49441 2.53352 Alpha virt. eigenvalues -- 2.61609 2.65559 2.67032 2.67461 2.71169 Alpha virt. eigenvalues -- 2.71220 2.73174 2.76829 2.80021 2.94398 Alpha virt. eigenvalues -- 2.99811 3.03123 3.03357 3.15005 3.19418 Alpha virt. eigenvalues -- 3.20228 3.21966 3.22345 3.23266 3.29890 Alpha virt. eigenvalues -- 3.31091 3.90468 3.97327 4.09725 4.30698 Alpha virt. eigenvalues -- 4.32293 4.33553 4.54454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953258 0.387870 0.389958 0.388591 -0.042367 -0.002906 2 H 0.387870 0.469106 -0.020521 -0.021625 -0.006134 -0.000259 3 H 0.389958 -0.020521 0.490833 -0.022789 0.003879 -0.000047 4 H 0.388591 -0.021625 -0.022789 0.497775 -0.001309 0.003113 5 C -0.042367 -0.006134 0.003879 -0.001309 5.056551 0.386207 6 H -0.002906 -0.000259 -0.000047 0.003113 0.386207 0.471588 7 H 0.003574 0.000105 -0.000144 0.000015 0.386203 -0.020917 8 C -0.043516 0.003515 -0.002935 -0.002734 -0.045868 -0.002243 9 H -0.003002 -0.000007 0.002960 -0.000382 0.003615 -0.000018 10 H 0.003739 -0.000174 0.000031 0.000013 -0.003099 -0.000470 11 H -0.002943 0.000025 -0.000403 0.003116 -0.003100 0.003451 12 C -0.044238 -0.002667 -0.003306 0.003664 -0.042365 0.003574 13 H 0.003664 0.000028 0.000031 -0.000188 -0.001311 0.000015 14 H -0.003306 -0.000364 0.003296 0.000031 0.003879 -0.000144 15 H -0.002667 0.002643 -0.000364 0.000028 -0.006133 0.000105 16 N 0.229821 -0.027981 -0.028173 -0.029749 0.221363 -0.030996 17 C -0.005733 0.009715 0.000175 -0.001194 0.258881 -0.029248 18 N -0.001593 0.002238 0.000025 -0.000019 -0.080152 -0.000372 7 8 9 10 11 12 1 C 0.003574 -0.043516 -0.003002 0.003739 -0.002943 -0.044238 2 H 0.000105 0.003515 -0.000007 -0.000174 0.000025 -0.002667 3 H -0.000144 -0.002935 0.002960 0.000031 -0.000403 -0.003306 4 H 0.000015 -0.002734 -0.000382 0.000013 0.003116 0.003664 5 C 0.386203 -0.045868 0.003615 -0.003099 -0.003100 -0.042365 6 H -0.020917 -0.002243 -0.000018 -0.000470 0.003451 0.003574 7 H 0.471588 -0.002243 -0.000018 0.003451 -0.000470 -0.002907 8 C -0.002243 4.926315 0.391932 0.389357 0.389357 -0.043516 9 H -0.000018 0.391932 0.488259 -0.022245 -0.022244 -0.003002 10 H 0.003451 0.389357 -0.022245 0.495990 -0.023100 -0.002943 11 H -0.000470 0.389357 -0.022244 -0.023100 0.495990 0.003739 12 C -0.002907 -0.043516 -0.003002 -0.002943 0.003739 4.953249 13 H 0.003113 -0.002734 -0.000382 0.003116 0.000013 0.388590 14 H -0.000047 -0.002935 0.002960 -0.000403 0.000031 0.389959 15 H -0.000259 0.003515 -0.000007 0.000025 -0.000174 0.387872 16 N -0.030995 0.234967 -0.028051 -0.028730 -0.028730 0.229820 17 C -0.029244 0.004179 -0.000215 0.000126 0.000126 -0.005732 18 N -0.000371 -0.000043 0.000000 0.000001 0.000001 -0.001591 13 14 15 16 17 18 1 C 0.003664 -0.003306 -0.002667 0.229821 -0.005733 -0.001593 2 H 0.000028 -0.000364 0.002643 -0.027981 0.009715 0.002238 3 H 0.000031 0.003296 -0.000364 -0.028173 0.000175 0.000025 4 H -0.000188 0.000031 0.000028 -0.029749 -0.001194 -0.000019 5 C -0.001311 0.003879 -0.006133 0.221363 0.258881 -0.080152 6 H 0.000015 -0.000144 0.000105 -0.030996 -0.029248 -0.000372 7 H 0.003113 -0.000047 -0.000259 -0.030995 -0.029244 -0.000371 8 C -0.002734 -0.002935 0.003515 0.234967 0.004179 -0.000043 9 H -0.000382 0.002960 -0.000007 -0.028051 -0.000215 0.000000 10 H 0.003116 -0.000403 0.000025 -0.028730 0.000126 0.000001 11 H 0.000013 0.000031 -0.000174 -0.028730 0.000126 0.000001 12 C 0.388590 0.389959 0.387872 0.229820 -0.005732 -0.001591 13 H 0.497776 -0.022789 -0.021625 -0.029748 -0.001193 -0.000019 14 H -0.022789 0.490830 -0.020522 -0.028173 0.000175 0.000025 15 H -0.021625 -0.020522 0.469110 -0.027981 0.009712 0.002237 16 N -0.029748 -0.028173 -0.027981 6.853098 -0.037593 -0.001102 17 C -0.001193 0.000175 0.009712 -0.037593 4.680699 0.792180 18 N -0.000019 0.000025 0.002237 -0.001102 0.792180 6.683016 Mulliken atomic charges: 1 1 C -0.208203 2 H 0.204486 3 H 0.187494 4 H 0.183643 5 C -0.088740 6 H 0.219567 7 H 0.219567 8 C -0.194368 9 H 0.189846 10 H 0.185315 11 H 0.185315 12 C -0.208201 13 H 0.183642 14 H 0.187496 15 H 0.204484 16 N -0.411067 17 C 0.354184 18 N -0.394461 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367420 5 C 0.350394 8 C 0.366108 12 C 0.367421 16 N -0.411067 17 C 0.354184 18 N -0.394461 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 802.1850 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6735 Y= 1.0122 Z= 0.0001 Tot= 5.7631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9007 YY= -33.6706 ZZ= -34.6179 XY= 1.8558 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5043 YY= 2.7258 ZZ= 1.7785 XY= 1.8558 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -47.0260 YYY= 1.2396 ZZZ= 0.0005 XYY= -5.5383 XXY= 5.1646 XXZ= 0.0005 XZZ= -5.7485 YZZ= -0.9962 YYZ= 0.0000 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.1922 YYYY= -189.5921 ZZZZ= -178.0679 XXXY= 9.8066 XXXZ= 0.0045 YYYX= 3.1299 YYYZ= -0.0005 ZZZX= 0.0008 ZZZY= 0.0002 XXYY= -126.8915 XXZZ= -134.7185 YYZZ= -55.9477 XXYZ= -0.0002 YYXZ= 0.0008 ZZXY= 0.0442 N-N= 3.159063943619D+02 E-N=-1.330071531772D+03 KE= 3.033941106226D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\28 -Feb-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)3(CH2OH] + Optimisation\\1,1\C,-0.579957308,-0.8887528165,-1.2373995589\H,0.372 5060115,-1.4180205309,-1.2347922104\H,-1.4060811218,-1.5990586858,-1.2 147095191\H,-0.6569407023,-0.2527626941,-2.1198332749\C,0.4633164433,1 .0062535462,0.0000711703\H,0.3453399106,1.6323042364,-0.8887415797\H,0 .3453452332,1.632185707,0.8889684795\C,-1.9783901548,0.7290622569,-0.0 000764763\H,-2.790946444,0.0029085727,-0.0001459166\H,-2.0341908706,1. 3495529055,0.8948474649\H,-2.0340651398,1.349584099,-0.8949867853\C,-0 .5801142289,-0.8887667875,1.2374055873\H,-0.6571844264,-0.2527827739,2 .1198362708\H,-1.4062509255,-1.5990545948,1.2146158064\H,0.3723376739, -1.4180543557,1.2349024888\N,-0.6660976086,-0.0209402091,0.0000019638\ C,1.775461937,0.36631043,0.0000218648\N,2.8070927211,-0.1632923055,-0. 0000427754\\Version=EM64L-G09RevC.01\State=1-A\HF=-306.3937706\RMSD=9. 991e-09\RMSF=1.828e-05\Dipole=-2.2344095,0.3851866,0.000051\Quadrupole =-3.3647959,2.0424906,1.3223052,1.3482641,0.0001321,0.0000173\PG=C01 [ X(C5H11N2)]\\@ One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 11 minutes 55.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 28 14:32:21 2013.