Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102365/Gau-4405.inp" -scrdir="/home/scan-user-1/run/102365/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4407. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 18-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8298372.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- NCH4 6-31G Optimisation 2 ------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.95851 -0.41592 -1.0893 H -1.93964 0.00949 -0.87748 H -0.58887 -0.04488 -2.04542 H -1.0195 -1.5042 -1.10916 C -0.49949 -0.50808 1.33065 H -0.56408 -1.59563 1.29153 H 0.19929 -0.20308 2.10984 H -1.48412 -0.08201 1.52411 C 1.3641 -0.58197 -0.28089 H 1.7157 -0.20895 -1.24302 H 2.04815 -0.27626 0.51099 H 1.28543 -1.66895 -0.30771 C 0.0939 1.50598 0.03954 H 0.45522 1.86257 -0.92521 H -0.89552 1.91609 0.24279 H 0.78785 1.79578 0.82879 N 0.00001 0. -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 estimate D2E/DX2 ! ! R2 R(1,3) 1.0902 estimate D2E/DX2 ! ! R3 R(1,4) 1.0902 estimate D2E/DX2 ! ! R4 R(1,17) 1.5094 estimate D2E/DX2 ! ! R5 R(5,6) 1.0902 estimate D2E/DX2 ! ! R6 R(5,7) 1.0902 estimate D2E/DX2 ! ! R7 R(5,8) 1.0902 estimate D2E/DX2 ! ! R8 R(5,17) 1.5094 estimate D2E/DX2 ! ! R9 R(9,10) 1.0902 estimate D2E/DX2 ! ! R10 R(9,11) 1.0902 estimate D2E/DX2 ! ! R11 R(9,12) 1.0902 estimate D2E/DX2 ! ! R12 R(9,17) 1.5094 estimate D2E/DX2 ! ! R13 R(13,14) 1.0902 estimate D2E/DX2 ! ! R14 R(13,15) 1.0902 estimate D2E/DX2 ! ! R15 R(13,16) 1.0902 estimate D2E/DX2 ! ! R16 R(13,17) 1.5094 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0446 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.0442 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8905 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0452 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.8941 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.8898 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0432 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0448 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.8914 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0446 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.8936 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8911 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0448 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0441 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.891 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0447 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.8914 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8925 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0445 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.0448 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.8915 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0444 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.8906 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.8926 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4695 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4726 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4717 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.471 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4709 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4716 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0253 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.9751 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9735 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -179.9737 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.9742 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0274 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -59.9725 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.027 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9714 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9771 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0235 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.9764 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9764 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9758 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0243 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0228 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9767 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9766 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 60.0193 estimate D2E/DX2 ! ! D20 D(10,9,17,5) -179.982 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.9823 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -179.9809 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -59.9822 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0175 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -59.9803 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 60.0184 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.9819 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0029 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.9991 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.9993 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9964 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.0016 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.9987 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9962 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.9982 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.0015 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958509 -0.415924 -1.089300 2 1 0 -1.939635 0.009489 -0.877475 3 1 0 -0.588866 -0.044877 -2.045415 4 1 0 -1.019495 -1.504201 -1.109157 5 6 0 -0.499492 -0.508083 1.330651 6 1 0 -0.564075 -1.595631 1.291533 7 1 0 0.199288 -0.203076 2.109845 8 1 0 -1.484122 -0.082012 1.524105 9 6 0 1.364104 -0.581966 -0.280892 10 1 0 1.715696 -0.208945 -1.243017 11 1 0 2.048151 -0.276263 0.510985 12 1 0 1.285431 -1.668954 -0.307705 13 6 0 0.093901 1.505978 0.039543 14 1 0 0.455222 1.862566 -0.925210 15 1 0 -0.895522 1.916089 0.242793 16 1 0 0.787847 1.795780 0.828788 17 7 0 0.000008 0.000002 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090163 0.000000 3 H 1.090169 1.786510 0.000000 4 H 1.090165 1.786503 1.786518 0.000000 5 C 2.464823 2.686580 3.408866 2.686134 0.000000 6 H 2.686197 3.028724 3.679766 2.445216 1.090166 7 H 3.408860 3.680252 4.232304 3.679719 1.090168 8 H 2.686569 2.446109 3.680263 3.028625 1.090164 9 C 2.464878 3.408874 2.686280 2.686649 2.464857 10 H 2.686604 3.680052 2.445765 3.029336 3.408857 11 H 3.408874 4.232247 3.680024 3.680101 2.686276 12 H 2.686306 3.680062 3.028242 2.445844 2.686593 13 C 2.464865 2.686200 2.686703 3.408862 2.464856 14 H 2.686462 3.028451 2.446082 3.680183 3.408866 15 H 2.686396 2.445464 3.029079 3.679881 2.686426 16 H 3.408879 3.679854 3.680272 4.232256 2.686428 17 N 1.509404 2.128908 2.128958 2.128901 1.509408 6 7 8 9 10 6 H 0.000000 7 H 1.786496 0.000000 8 H 1.786510 1.786510 0.000000 9 C 2.686617 2.686257 3.408865 0.000000 10 H 3.680244 3.679838 4.232247 1.090159 0.000000 11 H 3.028814 2.445405 3.679823 1.090158 1.786500 12 H 2.446142 3.028705 3.680263 1.090161 1.786495 13 C 3.408869 2.686656 2.686223 2.464874 2.686287 14 H 4.232262 3.680209 3.679889 2.686438 2.445599 15 H 3.679931 3.029084 2.445530 3.408876 3.679927 16 H 3.680149 2.446004 3.028434 2.686473 3.028564 17 N 2.128925 2.128954 2.128919 1.509417 2.128922 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 C 2.686584 3.408888 0.000000 14 H 3.028972 3.679972 1.090163 0.000000 15 H 3.680156 4.232273 1.090165 1.786506 0.000000 16 H 2.445961 3.680161 1.090162 1.786507 1.786504 17 N 2.128927 2.128944 1.509418 2.128933 2.128924 16 17 16 H 0.000000 17 N 2.128947 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.944436 -0.431939 -1.095343 2 1 0 -1.934055 -0.023633 -0.889443 3 1 0 -0.575364 -0.054138 -2.049030 4 1 0 -0.986485 -1.521098 -1.115942 5 6 0 -0.498844 -0.517226 1.327368 6 1 0 -0.544383 -1.605710 1.287486 7 1 0 0.189738 -0.200537 2.110968 8 1 0 -1.491864 -0.108315 1.514876 9 6 0 1.375664 -0.558188 -0.272652 10 1 0 1.726691 -0.178723 -1.232460 11 1 0 2.049425 -0.241064 0.523541 12 1 0 1.315951 -1.646361 -0.300316 13 6 0 0.067620 1.507358 0.040629 14 1 0 0.428675 1.870562 -0.921753 15 1 0 -0.929977 1.900224 0.237898 16 1 0 0.751569 1.808755 0.834245 17 7 0 0.000008 0.000002 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175325 4.6175113 4.6174292 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0911672861 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181272299 A.U. after 12 cycles NFock= 12 Conv=0.85D-09 -V/T= 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57935 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13301 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44844 0.44845 0.44845 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62482 0.67851 0.67852 0.67852 0.67969 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27495 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63900 1.63901 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82227 1.82227 1.82227 1.83661 Alpha virt. eigenvalues -- 1.86858 1.86860 1.86860 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91322 1.91322 1.92366 1.92367 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21819 2.21819 2.21820 Alpha virt. eigenvalues -- 2.40719 2.40721 2.44141 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47243 2.47844 2.47844 2.47845 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71267 2.71268 2.75277 Alpha virt. eigenvalues -- 2.75278 2.75278 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20526 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32454 3.32455 3.96326 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33176 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928712 0.390122 0.390121 0.390122 -0.045929 -0.002993 2 H 0.390122 0.499899 -0.023037 -0.023037 -0.002988 -0.000389 3 H 0.390121 -0.023037 0.499890 -0.023036 0.003862 0.000011 4 H 0.390122 -0.023037 -0.023036 0.499900 -0.002993 0.003159 5 C -0.045929 -0.002988 0.003862 -0.002993 4.928726 0.390122 6 H -0.002993 -0.000389 0.000011 0.003159 0.390122 0.499900 7 H 0.003862 0.000010 -0.000192 0.000011 0.390121 -0.023038 8 H -0.002987 0.003153 0.000010 -0.000389 0.390122 -0.023037 9 C -0.045924 0.003862 -0.002989 -0.002991 -0.045932 -0.002988 10 H -0.002991 0.000010 0.003155 -0.000388 0.003863 0.000010 11 H 0.003862 -0.000192 0.000011 0.000010 -0.002992 -0.000389 12 H -0.002988 0.000011 -0.000389 0.003155 -0.002988 0.003153 13 C -0.045926 -0.002991 -0.002988 0.003863 -0.045926 0.003862 14 H -0.002987 -0.000389 0.003153 0.000010 0.003862 -0.000192 15 H -0.002992 0.003157 -0.000388 0.000010 -0.002992 0.000010 16 H 0.003862 0.000011 0.000010 -0.000192 -0.002988 0.000010 17 N 0.240692 -0.028840 -0.028836 -0.028840 0.240690 -0.028838 7 8 9 10 11 12 1 C 0.003862 -0.002987 -0.045924 -0.002991 0.003862 -0.002988 2 H 0.000010 0.003153 0.003862 0.000010 -0.000192 0.000011 3 H -0.000192 0.000010 -0.002989 0.003155 0.000011 -0.000389 4 H 0.000011 -0.000389 -0.002991 -0.000388 0.000010 0.003155 5 C 0.390121 0.390122 -0.045932 0.003863 -0.002992 -0.002988 6 H -0.023038 -0.023037 -0.002988 0.000010 -0.000389 0.003153 7 H 0.499893 -0.023036 -0.002992 0.000011 0.003158 -0.000389 8 H -0.023036 0.499897 0.003863 -0.000192 0.000011 0.000010 9 C -0.002992 0.003863 4.928717 0.390122 0.390123 0.390123 10 H 0.000011 -0.000192 0.390122 0.499894 -0.023036 -0.023037 11 H 0.003158 0.000011 0.390123 -0.023036 0.499893 -0.023037 12 H -0.000389 0.000010 0.390123 -0.023037 -0.023037 0.499890 13 C -0.002989 -0.002991 -0.045925 -0.002991 -0.002989 0.003862 14 H 0.000010 0.000011 -0.002991 0.003156 -0.000389 0.000010 15 H -0.000388 0.003157 0.003862 0.000011 0.000010 -0.000192 16 H 0.003154 -0.000389 -0.002988 -0.000389 0.003154 0.000010 17 N -0.028836 -0.028840 0.240692 -0.028837 -0.028837 -0.028838 13 14 15 16 17 1 C -0.045926 -0.002987 -0.002992 0.003862 0.240692 2 H -0.002991 -0.000389 0.003157 0.000011 -0.028840 3 H -0.002988 0.003153 -0.000388 0.000010 -0.028836 4 H 0.003863 0.000010 0.000010 -0.000192 -0.028840 5 C -0.045926 0.003862 -0.002992 -0.002988 0.240690 6 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 7 H -0.002989 0.000010 -0.000388 0.003154 -0.028836 8 H -0.002991 0.000011 0.003157 -0.000389 -0.028840 9 C -0.045925 -0.002991 0.003862 -0.002988 0.240692 10 H -0.002991 0.003156 0.000011 -0.000389 -0.028837 11 H -0.002989 -0.000389 0.000010 0.003154 -0.028837 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028838 13 C 4.928710 0.390121 0.390121 0.390122 0.240690 14 H 0.390121 0.499894 -0.023036 -0.023037 -0.028838 15 H 0.390121 -0.023036 0.499899 -0.023037 -0.028838 16 H 0.390122 -0.023037 -0.023037 0.499892 -0.028838 17 N 0.240690 -0.028838 -0.028838 -0.028838 6.780286 Mulliken charges: 1 1 C -0.195637 2 H 0.181628 3 H 0.181633 4 H 0.181626 5 C -0.195641 6 H 0.181626 7 H 0.181630 8 H 0.181629 9 C -0.195644 10 H 0.181630 11 H 0.181630 12 H 0.181633 13 C -0.195637 14 H 0.181630 15 H 0.181626 16 H 0.181632 17 N -0.396994 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349244 9 C 0.349249 13 C 0.349252 17 N -0.396994 Electronic spatial extent (au): = 447.1175 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8376 ZZ= -25.8377 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0001 XY= -0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6113 YYY= 1.1300 ZZZ= 0.3745 XYY= 0.1002 XXY= -0.5823 XXZ= -0.4333 XZZ= -0.7107 YZZ= -0.5475 YYZ= 0.0587 XYZ= 0.0403 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.2523 YYYY= -168.4000 ZZZZ= -171.7801 XXXY= -4.2538 XXXZ= 0.2010 YYYX= 0.5736 YYYZ= 0.3792 ZZZX= 0.1941 ZZZY= -2.6166 XXYY= -60.0957 XXZZ= -56.7088 YYZZ= -60.5591 XXYZ= 2.2371 YYXZ= -0.3946 ZZXY= 3.6796 N-N= 2.130911672861D+02 E-N=-9.116430100798D+02 KE= 2.120121744151D+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 -0.000008610 -0.000002213 -0.000009368 2 1 -0.000001497 -0.000000417 0.000001631 3 1 0.000001251 0.000004367 0.000007063 4 1 0.000001910 0.000000030 -0.000002865 5 6 0.000000516 -0.000007165 0.000008563 6 1 0.000003150 0.000002090 -0.000005894 7 1 -0.000000321 0.000006508 -0.000004410 8 1 -0.000004681 -0.000001950 0.000001827 9 6 -0.000004848 -0.000001771 -0.000002219 10 1 0.000005554 -0.000002063 -0.000007664 11 1 0.000003055 0.000003542 0.000003128 12 1 -0.000000717 -0.000004569 0.000002105 13 6 0.000000781 0.000007967 -0.000003531 14 1 -0.000000757 -0.000001615 -0.000000533 15 1 0.000000653 -0.000002714 -0.000000278 16 1 0.000002246 -0.000005734 0.000001884 17 7 0.000002315 0.000005708 0.000010562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010562 RMS 0.000004386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009838 RMS 0.000003430 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00244 0.00244 0.00245 0.00245 0.04745 Eigenvalues --- 0.04746 0.04746 0.05832 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05832 Eigenvalues --- 0.14390 0.14391 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31409 Eigenvalues --- 0.31409 0.31410 0.31410 0.34793 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34794 RFO step: Lambda=-4.13337184D-08 EMin= 2.44383670D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045814 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85236 0.00001 0.00000 0.00002 0.00002 2.85238 R5 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R8 2.85237 0.00000 0.00000 0.00000 0.00000 2.85237 R9 2.06010 0.00001 0.00000 0.00002 0.00002 2.06012 R10 2.06010 0.00001 0.00000 0.00002 0.00002 2.06012 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R12 2.85238 0.00001 0.00000 0.00002 0.00002 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 A1 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A2 1.92063 0.00000 0.00000 0.00002 0.00002 1.92066 A3 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A4 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A5 1.90056 -0.00001 0.00000 -0.00007 -0.00007 1.90049 A6 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A7 1.92062 0.00001 0.00000 0.00004 0.00004 1.92066 A8 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A9 1.90051 -0.00001 0.00000 -0.00005 -0.00005 1.90046 A10 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A11 1.90055 -0.00001 0.00000 -0.00005 -0.00005 1.90050 A12 1.90051 0.00001 0.00000 0.00004 0.00004 1.90055 A13 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A14 1.92063 0.00000 0.00000 -0.00001 -0.00001 1.92062 A15 1.90051 0.00001 0.00000 0.00006 0.00006 1.90057 A16 1.92064 0.00000 0.00000 -0.00001 -0.00001 1.92063 A17 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A18 1.90053 0.00000 0.00000 -0.00002 -0.00002 1.90052 A19 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A20 1.92064 0.00000 0.00000 0.00002 0.00002 1.92067 A21 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90051 A22 1.92064 0.00000 0.00000 0.00003 0.00003 1.92066 A23 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A24 1.90053 -0.00001 0.00000 -0.00005 -0.00005 1.90048 A25 1.91060 0.00000 0.00000 0.00002 0.00002 1.91063 A26 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A29 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04764 0.00000 0.00000 -0.00070 -0.00070 1.04694 D2 -3.14116 0.00000 0.00000 -0.00073 -0.00073 3.14130 D3 -1.04673 0.00000 0.00000 -0.00074 -0.00074 -1.04747 D4 -3.14113 0.00000 0.00000 -0.00073 -0.00073 3.14132 D5 -1.04675 0.00000 0.00000 -0.00076 -0.00076 -1.04750 D6 1.04768 0.00000 0.00000 -0.00077 -0.00077 1.04691 D7 -1.04672 0.00000 0.00000 -0.00075 -0.00075 -1.04746 D8 1.04767 0.00000 0.00000 -0.00077 -0.00077 1.04690 D9 -3.14109 0.00000 0.00000 -0.00078 -0.00078 3.14131 D10 1.04680 0.00000 0.00000 0.00082 0.00082 1.04761 D11 -1.04761 0.00000 0.00000 0.00082 0.00082 -1.04678 D12 3.14118 0.00000 0.00000 0.00083 0.00083 -3.14118 D13 3.14118 0.00000 0.00000 0.00081 0.00081 -3.14120 D14 1.04678 0.00000 0.00000 0.00082 0.00082 1.04759 D15 -1.04762 0.00000 0.00000 0.00082 0.00082 -1.04680 D16 -1.04759 0.00000 0.00000 0.00081 0.00081 -1.04678 D17 3.14119 0.00000 0.00000 0.00082 0.00082 -3.14118 D18 1.04679 0.00000 0.00000 0.00082 0.00082 1.04761 D19 1.04754 0.00000 0.00000 -0.00065 -0.00065 1.04689 D20 -3.14128 0.00000 0.00000 -0.00064 -0.00064 3.14127 D21 -1.04689 0.00000 0.00000 -0.00063 -0.00063 -1.04752 D22 -3.14126 0.00000 0.00000 -0.00063 -0.00063 3.14130 D23 -1.04689 0.00000 0.00000 -0.00062 -0.00062 -1.04751 D24 1.04750 0.00000 0.00000 -0.00061 -0.00061 1.04689 D25 -1.04685 0.00000 0.00000 -0.00067 -0.00067 -1.04752 D26 1.04752 0.00000 0.00000 -0.00066 -0.00066 1.04686 D27 -3.14128 0.00000 0.00000 -0.00065 -0.00065 3.14126 D28 -1.04725 0.00000 0.00000 0.00008 0.00008 -1.04717 D29 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D30 1.04719 0.00000 0.00000 0.00007 0.00007 1.04725 D31 1.04713 0.00000 0.00000 0.00009 0.00009 1.04722 D32 -1.04722 0.00000 0.00000 0.00005 0.00005 -1.04717 D33 3.14157 0.00000 0.00000 0.00008 0.00008 -3.14154 D34 3.14153 0.00000 0.00000 0.00008 0.00008 -3.14157 D35 1.04717 0.00000 0.00000 0.00005 0.00005 1.04722 D36 -1.04722 0.00000 0.00000 0.00007 0.00007 -1.04715 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.001541 0.000060 NO RMS Displacement 0.000458 0.000040 NO Predicted change in Energy=-2.066686D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958552 -0.415787 -1.089337 2 1 0 -1.939824 0.009109 -0.877141 3 1 0 -0.589190 -0.044062 -2.045290 4 1 0 -1.019069 -1.504080 -1.109765 5 6 0 -0.499555 -0.508071 1.330644 6 1 0 -0.563418 -1.595665 1.291713 7 1 0 0.198850 -0.202418 2.109917 8 1 0 -1.484514 -0.082594 1.523767 9 6 0 1.364036 -0.582098 -0.280871 10 1 0 1.715466 -0.209641 -1.243286 11 1 0 2.048240 -0.275945 0.510708 12 1 0 1.285355 -1.669108 -0.307038 13 6 0 0.094038 1.505974 0.039568 14 1 0 0.455348 1.862533 -0.925199 15 1 0 -0.895333 1.916174 0.242883 16 1 0 0.788068 1.795638 0.828792 17 7 0 -0.000013 0.000012 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090162 1.786508 0.000000 4 H 1.090166 1.786517 1.786521 0.000000 5 C 2.464853 2.686292 3.408851 2.686544 0.000000 6 H 2.686567 3.028815 3.680179 2.446037 1.090163 7 H 3.408861 3.679835 4.232236 3.680217 1.090165 8 H 2.686255 2.445420 3.679845 3.028655 1.090170 9 C 2.464892 3.408894 2.686586 2.686318 2.464839 10 H 2.686368 3.680090 2.445826 3.028380 3.408885 11 H 3.408885 4.232261 3.680071 3.680031 2.686529 12 H 2.686620 3.680111 3.029227 2.445808 2.686245 13 C 2.464861 2.686551 2.686269 3.408870 2.464875 14 H 2.686410 3.028917 2.445560 3.679953 3.408876 15 H 2.686419 2.445877 3.028528 3.680095 2.686416 16 H 3.408856 3.680121 3.679902 4.232243 2.686429 17 N 1.509415 2.128925 2.128912 2.128928 1.509409 6 7 8 9 10 6 H 0.000000 7 H 1.786519 0.000000 8 H 1.786519 1.786517 0.000000 9 C 2.686153 2.686574 3.408879 0.000000 10 H 3.679755 3.680238 4.232328 1.090170 0.000000 11 H 3.028595 2.446041 3.680220 1.090166 1.786513 12 H 2.445273 3.028753 3.679816 1.090168 1.786505 13 C 3.408853 2.686249 2.686674 2.464878 2.686649 14 H 4.232224 3.679911 3.680220 2.686465 2.446014 15 H 3.680112 3.028446 2.445991 3.408875 3.680226 16 H 3.679911 2.445543 3.029087 2.686395 3.028981 17 N 2.128883 2.128918 2.128954 1.509426 2.128984 11 12 13 14 15 11 H 0.000000 12 H 1.786507 0.000000 13 C 2.686282 3.408889 0.000000 14 H 3.028568 3.680153 1.090163 0.000000 15 H 3.679909 4.232264 1.090162 1.786513 0.000000 16 H 2.445540 3.679928 1.090164 1.786523 1.786520 17 N 2.128924 2.128944 1.509415 2.128926 2.128913 16 17 16 H 0.000000 17 N 2.128907 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.934636 -0.834460 -0.841713 2 1 0 -1.809259 -1.094874 -0.245326 3 1 0 -1.236451 -0.254742 -1.714231 4 1 0 -0.413857 -1.739137 -1.156052 5 6 0 0.426111 -0.790752 1.213028 6 1 0 0.936611 -1.695672 0.882930 7 1 0 1.099896 -0.179660 1.813895 8 1 0 -0.459212 -1.051668 1.793199 9 6 0 1.216928 0.367905 -0.813682 10 1 0 0.898703 0.937913 -1.686777 11 1 0 1.884730 0.970115 -0.197366 12 1 0 1.721123 -0.546228 -1.127712 13 6 0 -0.708410 1.257309 0.442368 14 1 0 -1.011782 1.820665 -0.440270 15 1 0 -1.584899 0.980886 1.028722 16 1 0 -0.025484 1.852362 1.048983 17 7 0 -0.000011 0.000004 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175434 4.6174779 4.6174128 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0908620880 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932459 -0.091961 -0.187845 -0.294582 Ang= -42.36 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274247 A.U. after 7 cycles NFock= 7 Conv=0.32D-09 -V/T= 2.0102 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 -0.000002082 -0.000004446 0.000000640 2 1 0.000000359 0.000002918 -0.000002692 3 1 0.000003959 -0.000004084 -0.000000302 4 1 -0.000001490 -0.000000646 0.000000255 5 6 -0.000001242 -0.000003423 0.000008789 6 1 -0.000006633 0.000001789 0.000006146 7 1 0.000001839 -0.000002296 0.000001724 8 1 0.000004431 0.000006913 -0.000006751 9 6 0.000008517 -0.000002882 -0.000001827 10 1 -0.000006099 0.000003230 0.000004002 11 1 -0.000001614 -0.000000441 0.000001145 12 1 -0.000006640 0.000003092 0.000003685 13 6 -0.000002805 0.000004307 0.000002256 14 1 0.000004253 -0.000001722 -0.000003025 15 1 -0.000000773 0.000001147 -0.000000879 16 1 -0.000001236 0.000001254 -0.000003772 17 7 0.000007256 -0.000004709 -0.000009395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009395 RMS 0.000004057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013692 RMS 0.000003530 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.95D-06 DEPred=-2.07D-08 R= 9.43D+01 TightC=F SS= 1.41D+00 RLast= 3.85D-03 DXNew= 5.0454D-01 1.1546D-02 Trust test= 9.43D+01 RLast= 3.85D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00232 0.00244 0.00245 0.00434 0.04730 Eigenvalues --- 0.04746 0.04782 0.05777 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05832 0.05880 Eigenvalues --- 0.14333 0.14453 0.15510 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17616 0.31295 Eigenvalues --- 0.31409 0.31410 0.31740 0.34724 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.35012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.02801680D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.54773 0.45227 Iteration 1 RMS(Cart)= 0.00020412 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00000 -0.00001 0.00002 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R8 2.85237 0.00001 0.00000 0.00002 0.00001 2.85238 R9 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R10 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R11 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R12 2.85240 -0.00001 -0.00001 0.00000 -0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00000 0.00001 0.00001 2.85239 A1 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92066 A3 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A4 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A5 1.90049 0.00000 0.00003 -0.00005 -0.00002 1.90047 A6 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A7 1.92066 0.00000 -0.00002 0.00002 0.00000 1.92066 A8 1.92065 0.00000 -0.00001 0.00000 0.00000 1.92065 A9 1.90046 0.00001 0.00002 0.00001 0.00004 1.90049 A10 1.92065 0.00000 0.00000 0.00001 0.00001 1.92065 A11 1.90050 0.00000 0.00002 -0.00001 0.00001 1.90051 A12 1.90055 -0.00001 -0.00002 -0.00003 -0.00005 1.90050 A13 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A14 1.92062 0.00001 0.00000 0.00002 0.00003 1.92065 A15 1.90057 -0.00001 -0.00003 -0.00001 -0.00004 1.90053 A16 1.92063 0.00000 0.00000 0.00001 0.00002 1.92065 A17 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A18 1.90052 -0.00001 0.00001 -0.00003 -0.00002 1.90049 A19 1.92065 0.00000 -0.00001 0.00002 0.00001 1.92066 A20 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92066 A21 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A22 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A23 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A24 1.90048 0.00000 0.00002 -0.00002 0.00000 1.90049 A25 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 A26 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A27 1.91063 0.00000 0.00001 -0.00001 -0.00001 1.91062 A28 1.91060 0.00000 0.00001 0.00001 0.00002 1.91062 A29 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04694 0.00000 0.00032 -0.00004 0.00028 1.04722 D2 3.14130 0.00000 0.00033 -0.00002 0.00031 -3.14158 D3 -1.04747 0.00000 0.00033 -0.00004 0.00030 -1.04718 D4 3.14132 0.00000 0.00033 -0.00006 0.00028 -3.14159 D5 -1.04750 0.00000 0.00034 -0.00004 0.00030 -1.04720 D6 1.04691 0.00000 0.00035 -0.00006 0.00029 1.04720 D7 -1.04746 0.00000 0.00034 -0.00008 0.00026 -1.04720 D8 1.04690 0.00000 0.00035 -0.00006 0.00029 1.04718 D9 3.14131 0.00000 0.00035 -0.00008 0.00027 3.14159 D10 1.04761 0.00000 -0.00037 -0.00012 -0.00049 1.04712 D11 -1.04678 0.00000 -0.00037 -0.00013 -0.00050 -1.04728 D12 -3.14118 0.00000 -0.00037 -0.00013 -0.00050 3.14151 D13 -3.14120 0.00000 -0.00037 -0.00010 -0.00047 3.14152 D14 1.04759 0.00000 -0.00037 -0.00011 -0.00047 1.04712 D15 -1.04680 0.00000 -0.00037 -0.00011 -0.00048 -1.04728 D16 -1.04678 0.00000 -0.00037 -0.00012 -0.00048 -1.04727 D17 -3.14118 0.00000 -0.00037 -0.00012 -0.00049 3.14151 D18 1.04761 0.00000 -0.00037 -0.00012 -0.00049 1.04712 D19 1.04689 0.00000 0.00029 -0.00020 0.00009 1.04698 D20 3.14127 0.00000 0.00029 -0.00018 0.00011 3.14138 D21 -1.04752 0.00000 0.00028 -0.00018 0.00011 -1.04741 D22 3.14130 0.00000 0.00028 -0.00020 0.00008 3.14138 D23 -1.04751 0.00000 0.00028 -0.00018 0.00011 -1.04740 D24 1.04689 0.00000 0.00028 -0.00018 0.00010 1.04699 D25 -1.04752 0.00000 0.00030 -0.00021 0.00009 -1.04743 D26 1.04686 0.00000 0.00030 -0.00018 0.00011 1.04698 D27 3.14126 0.00000 0.00029 -0.00018 0.00011 3.14137 D28 -1.04717 0.00000 -0.00004 -0.00001 -0.00005 -1.04722 D29 -3.14157 0.00000 -0.00002 -0.00003 -0.00005 3.14157 D30 1.04725 0.00000 -0.00003 -0.00003 -0.00006 1.04719 D31 1.04722 0.00000 -0.00004 0.00000 -0.00004 1.04718 D32 -1.04717 0.00000 -0.00002 -0.00002 -0.00004 -1.04722 D33 -3.14154 0.00000 -0.00003 -0.00002 -0.00006 3.14159 D34 -3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14157 D35 1.04722 0.00000 -0.00002 -0.00002 -0.00004 1.04717 D36 -1.04715 0.00000 -0.00003 -0.00002 -0.00006 -1.04721 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000786 0.000060 NO RMS Displacement 0.000204 0.000040 NO Predicted change in Energy=-9.066210D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958523 -0.415846 -1.089338 2 1 0 -1.939747 0.009246 -0.877311 3 1 0 -0.589005 -0.044345 -2.045318 4 1 0 -1.019207 -1.504133 -1.109592 5 6 0 -0.499526 -0.508092 1.330664 6 1 0 -0.563834 -1.595655 1.291618 7 1 0 0.199113 -0.202810 2.109875 8 1 0 -1.484284 -0.082239 1.523965 9 6 0 1.364066 -0.582033 -0.280880 10 1 0 1.715478 -0.209454 -1.243254 11 1 0 2.048242 -0.275926 0.510741 12 1 0 1.285401 -1.669039 -0.307149 13 6 0 0.093962 1.505970 0.039568 14 1 0 0.455304 1.862536 -0.925186 15 1 0 -0.895441 1.916117 0.242837 16 1 0 0.787939 1.795678 0.828820 17 7 0 -0.000006 -0.000002 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090162 1.786509 0.000000 4 H 1.090166 1.786523 1.786516 0.000000 5 C 2.464873 2.686452 3.408859 2.686451 0.000000 6 H 2.686388 3.028712 3.679992 2.445722 1.090162 7 H 3.408881 3.680077 4.232241 3.680043 1.090167 8 H 2.686461 2.445801 3.680046 3.028812 1.090167 9 C 2.464882 3.408889 2.686417 2.686452 2.464857 10 H 2.686367 3.680001 2.445651 3.028624 3.408882 11 H 3.408881 4.232265 3.679964 3.680111 2.686503 12 H 2.686542 3.680123 3.028904 2.445880 2.686298 13 C 2.464860 2.686414 2.686386 3.408876 2.464873 14 H 2.686425 3.028736 2.445705 3.680034 3.408876 15 H 2.686396 2.445703 3.028691 3.680013 2.686430 16 H 3.408856 3.680013 3.679990 4.232254 2.686405 17 N 1.509418 2.128934 2.128900 2.128939 1.509417 6 7 8 9 10 6 H 0.000000 7 H 1.786519 0.000000 8 H 1.786517 1.786520 0.000000 9 C 2.686444 2.686380 3.408865 0.000000 10 H 3.679999 3.680065 4.232276 1.090169 0.000000 11 H 3.028926 2.445783 3.680065 1.090166 1.786518 12 H 2.445632 3.028508 3.679956 1.090165 1.786518 13 C 3.408871 2.686476 2.686392 2.464875 2.686563 14 H 4.232251 3.680066 3.680013 2.686429 2.445884 15 H 3.680007 3.028817 2.445701 3.408872 3.680137 16 H 3.680029 2.445767 3.028663 2.686423 3.028922 17 N 2.128916 2.128931 2.128923 1.509419 2.128952 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686329 3.408874 0.000000 14 H 3.028590 3.680089 1.090165 0.000000 15 H 3.679959 4.232246 1.090164 1.786522 0.000000 16 H 2.445625 3.679967 1.090162 1.786520 1.786519 17 N 2.128922 2.128919 1.509419 2.128927 2.128917 16 17 16 H 0.000000 17 N 2.128912 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.018861 -0.432481 -1.026271 2 1 0 -1.769947 -1.053681 -0.537967 3 1 0 -1.487629 0.454144 -1.453596 4 1 0 -0.513762 -1.001258 -1.807186 5 6 0 0.657702 -1.218622 0.600602 6 1 0 1.149740 -1.781336 -0.192938 7 1 0 1.391112 -0.895706 1.339722 8 1 0 -0.106369 -1.833703 1.076349 9 6 0 1.047176 0.861724 -0.662722 10 1 0 0.562363 1.738194 -1.093100 11 1 0 1.777381 1.168661 0.086311 12 1 0 1.536417 0.282816 -1.446284 13 6 0 -0.686019 0.789379 1.088394 14 1 0 -1.157373 1.666512 0.644634 15 1 0 -1.439679 0.158672 1.560267 16 1 0 0.057763 1.096689 1.823786 17 7 0 -0.000001 0.000000 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175139 4.6174566 4.6174472 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0907689374 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963393 -0.253899 -0.073662 -0.044540 Ang= -31.10 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274030 A.U. after 7 cycles NFock= 7 Conv=0.14D-09 -V/T= 2.0102 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 0.000006021 -0.000003768 -0.000003482 2 1 -0.000001243 0.000002602 -0.000000586 3 1 0.000003453 0.000005060 -0.000002512 4 1 0.000000525 0.000000383 0.000001510 5 6 0.000000776 0.000003160 0.000007647 6 1 -0.000003071 -0.000004055 -0.000001681 7 1 -0.000004237 -0.000001422 -0.000000615 8 1 -0.000004258 0.000002054 0.000001880 9 6 -0.000002060 -0.000011059 -0.000001192 10 1 0.000001646 0.000001832 0.000006617 11 1 0.000003608 -0.000003871 0.000001522 12 1 -0.000000151 0.000001807 -0.000002522 13 6 0.000000458 -0.000001737 -0.000000392 14 1 0.000002284 -0.000001643 0.000003032 15 1 0.000001780 -0.000007320 -0.000002468 16 1 0.000002197 -0.000001382 -0.000000083 17 7 -0.000007729 0.000019358 -0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019358 RMS 0.000004534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011633 RMS 0.000003048 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.18D-07 DEPred=-9.07D-09 R=-2.40D+01 Trust test=-2.40D+01 RLast= 1.73D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00199 0.00244 0.00250 0.00502 0.04579 Eigenvalues --- 0.04746 0.04862 0.05700 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05832 0.05834 0.06080 Eigenvalues --- 0.13049 0.14401 0.14958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16052 0.20318 0.30570 Eigenvalues --- 0.31409 0.31417 0.33630 0.34682 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34794 0.34809 0.39413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.91341164D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22140 0.35216 0.42645 Iteration 1 RMS(Cart)= 0.00007909 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R2 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R4 2.85239 0.00000 -0.00001 0.00001 0.00000 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85238 0.00001 -0.00001 0.00003 0.00001 2.85240 R9 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R10 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00001 0.00000 0.00000 0.00001 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 -0.00001 0.00000 -0.00001 -0.00001 2.85238 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92066 0.00000 -0.00002 0.00002 0.00000 1.92067 A3 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A4 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A5 1.90047 0.00000 0.00005 -0.00006 -0.00001 1.90046 A6 1.90052 0.00000 -0.00002 0.00002 0.00000 1.90052 A7 1.92066 0.00000 -0.00002 0.00002 0.00000 1.92066 A8 1.92065 0.00000 0.00000 0.00001 0.00000 1.92066 A9 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90050 A10 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A11 1.90051 0.00000 0.00001 -0.00002 0.00000 1.90051 A12 1.90050 0.00000 0.00002 -0.00002 0.00000 1.90050 A13 1.92065 0.00000 -0.00001 0.00000 -0.00001 1.92064 A14 1.92065 0.00000 -0.00002 0.00002 0.00000 1.92065 A15 1.90053 0.00000 0.00000 -0.00001 -0.00001 1.90052 A16 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A17 1.90049 0.00001 0.00001 0.00001 0.00001 1.90051 A18 1.90049 0.00000 0.00003 -0.00003 0.00000 1.90049 A19 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92067 A20 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92067 A21 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A22 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92068 A23 1.90049 -0.00001 0.00000 -0.00003 -0.00002 1.90047 A24 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A25 1.91064 0.00000 -0.00002 0.00003 0.00001 1.91065 A26 1.91065 0.00000 0.00001 -0.00002 -0.00002 1.91063 A27 1.91062 0.00000 0.00001 -0.00002 0.00000 1.91062 A28 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91064 0.00000 0.00000 0.00001 0.00001 1.91064 D1 1.04722 0.00000 0.00008 -0.00012 -0.00004 1.04718 D2 -3.14158 0.00000 0.00007 -0.00011 -0.00004 3.14157 D3 -1.04718 0.00000 0.00008 -0.00013 -0.00005 -1.04722 D4 -3.14159 0.00000 0.00010 -0.00014 -0.00005 3.14155 D5 -1.04720 0.00000 0.00009 -0.00014 -0.00005 -1.04725 D6 1.04720 0.00000 0.00010 -0.00015 -0.00005 1.04715 D7 -1.04720 0.00000 0.00012 -0.00016 -0.00004 -1.04725 D8 1.04718 0.00000 0.00011 -0.00015 -0.00004 1.04714 D9 3.14159 0.00000 0.00012 -0.00017 -0.00005 3.14154 D10 1.04712 0.00000 0.00003 -0.00011 -0.00008 1.04705 D11 -1.04728 0.00000 0.00004 -0.00010 -0.00006 -1.04735 D12 3.14151 0.00000 0.00004 -0.00011 -0.00007 3.14143 D13 3.14152 0.00000 0.00002 -0.00009 -0.00007 3.14145 D14 1.04712 0.00000 0.00002 -0.00008 -0.00006 1.04705 D15 -1.04728 0.00000 0.00002 -0.00009 -0.00007 -1.04735 D16 -1.04727 0.00000 0.00003 -0.00011 -0.00008 -1.04734 D17 3.14151 0.00000 0.00003 -0.00010 -0.00007 3.14145 D18 1.04712 0.00000 0.00003 -0.00011 -0.00008 1.04704 D19 1.04698 0.00000 0.00021 -0.00001 0.00020 1.04718 D20 3.14138 0.00000 0.00019 0.00002 0.00020 3.14158 D21 -1.04741 0.00000 0.00019 0.00002 0.00021 -1.04720 D22 3.14138 0.00000 0.00020 -0.00001 0.00019 3.14157 D23 -1.04740 0.00000 0.00018 0.00001 0.00020 -1.04721 D24 1.04699 0.00000 0.00018 0.00002 0.00020 1.04719 D25 -1.04743 0.00000 0.00021 -0.00001 0.00020 -1.04722 D26 1.04698 0.00000 0.00019 0.00001 0.00021 1.04718 D27 3.14137 0.00000 0.00019 0.00002 0.00021 3.14158 D28 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D29 3.14157 0.00000 0.00002 -0.00003 -0.00001 3.14156 D30 1.04719 0.00000 0.00002 -0.00004 -0.00002 1.04717 D31 1.04718 0.00000 -0.00001 0.00000 0.00000 1.04718 D32 -1.04722 0.00000 0.00001 -0.00003 -0.00002 -1.04723 D33 3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D34 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D35 1.04717 0.00000 0.00001 -0.00002 -0.00001 1.04716 D36 -1.04721 0.00000 0.00001 -0.00003 -0.00002 -1.04723 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000359 0.000060 NO RMS Displacement 0.000079 0.000040 NO Predicted change in Energy=-3.669884D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958516 -0.415866 -1.089331 2 1 0 -1.939755 0.009189 -0.877293 3 1 0 -0.589010 -0.044331 -2.045303 4 1 0 -1.019156 -1.504156 -1.109597 5 6 0 -0.499520 -0.508067 1.330688 6 1 0 -0.563894 -1.595628 1.291640 7 1 0 0.199159 -0.202827 2.109878 8 1 0 -1.484248 -0.082156 1.524022 9 6 0 1.364065 -0.582036 -0.280880 10 1 0 1.715547 -0.209303 -1.243167 11 1 0 2.048211 -0.276088 0.510830 12 1 0 1.285357 -1.669033 -0.307339 13 6 0 0.093951 1.505969 0.039542 14 1 0 0.455294 1.862515 -0.925219 15 1 0 -0.895465 1.916091 0.242792 16 1 0 0.787920 1.795700 0.828791 17 7 0 -0.000007 0.000001 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090163 1.786512 0.000000 4 H 1.090166 1.786527 1.786522 0.000000 5 C 2.464887 2.686449 3.408867 2.686485 0.000000 6 H 2.686371 3.028648 3.679993 2.445725 1.090164 7 H 3.408891 3.680095 4.232241 3.680049 1.090166 8 H 2.686516 2.445842 3.680077 3.028917 1.090169 9 C 2.464870 3.408883 2.686413 2.686413 2.464867 10 H 2.686438 3.680060 2.445735 3.028711 3.408887 11 H 3.408880 4.232274 3.680008 3.680037 2.686432 12 H 2.686430 3.680031 3.028767 2.445728 2.686403 13 C 2.464851 2.686428 2.686344 3.408868 2.464875 14 H 2.686412 3.028758 2.445653 3.680009 3.408877 15 H 2.686364 2.445692 3.028622 3.679992 2.686416 16 H 3.408850 3.680022 3.679955 4.232248 2.686400 17 N 1.509418 2.128935 2.128892 2.128937 1.509424 6 7 8 9 10 6 H 0.000000 7 H 1.786521 0.000000 8 H 1.786520 1.786519 0.000000 9 C 2.686487 2.686360 3.408876 0.000000 10 H 3.680081 3.679998 4.232279 1.090168 0.000000 11 H 3.028851 2.445672 3.680005 1.090168 1.786513 12 H 2.445783 3.028618 3.680051 1.090164 1.786518 13 C 3.408873 2.686511 2.686360 2.464878 2.686461 14 H 4.232252 3.680089 3.679992 2.686423 2.445763 15 H 3.679972 3.028865 2.445650 3.408863 3.680048 16 H 3.680046 2.445800 3.028603 2.686437 3.028785 17 N 2.128925 2.128935 2.128930 1.509422 2.128946 11 12 13 14 15 11 H 0.000000 12 H 1.786517 0.000000 13 C 2.686443 3.408873 0.000000 14 H 3.028737 3.680029 1.090164 0.000000 15 H 3.680044 4.232227 1.090162 1.786524 0.000000 16 H 2.445760 3.680029 1.090161 1.786520 1.786526 17 N 2.128935 2.128920 1.509414 2.128919 2.128894 16 17 16 H 0.000000 17 N 2.128908 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.006505 0.200407 -1.106854 2 1 0 -1.477236 -0.756439 -1.333395 3 1 0 -1.757872 0.917228 -0.775083 4 1 0 -0.490498 0.581042 -1.988509 5 6 0 1.047455 -0.991197 -0.445794 6 1 0 1.547442 -0.601434 -1.332674 7 1 0 1.768909 -1.128642 0.359857 8 1 0 0.560800 -1.938847 -0.677298 9 6 0 0.660262 1.318022 0.324374 10 1 0 -0.104024 2.026230 0.644959 11 1 0 1.384633 1.162549 1.124111 12 1 0 1.163374 1.689903 -0.568397 13 6 0 -0.701213 -0.527235 1.228275 14 1 0 -1.454930 0.195281 1.541863 15 1 0 -1.174328 -1.478415 0.983587 16 1 0 0.033735 -0.668422 2.020972 17 7 0 0.000000 -0.000003 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175134 4.6174727 4.6174242 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0907172623 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.896015 -0.415096 -0.011917 -0.157196 Ang= -52.72 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272742 A.U. after 6 cycles NFock= 6 Conv=0.60D-09 -V/T= 2.0102 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 0.000004056 0.000001772 0.000002137 2 1 0.000001175 -0.000000909 0.000002054 3 1 -0.000005186 -0.000000948 -0.000007501 4 1 -0.000001238 0.000002627 0.000000647 5 6 -0.000004747 -0.000008853 -0.000007195 6 1 0.000000014 0.000002158 -0.000000321 7 1 -0.000002348 0.000002333 0.000005131 8 1 0.000001335 -0.000001240 -0.000000746 9 6 0.000008190 0.000000267 0.000002609 10 1 -0.000003546 -0.000001416 0.000002133 11 1 -0.000003593 0.000000257 -0.000005326 12 1 0.000002169 -0.000001980 -0.000001102 13 6 0.000001568 -0.000000585 0.000004916 14 1 -0.000002369 -0.000002443 0.000000928 15 1 0.000001761 0.000001777 0.000001391 16 1 0.000001033 0.000002188 0.000001242 17 7 0.000001725 0.000004996 -0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008853 RMS 0.000003285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013718 RMS 0.000003004 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 1.29D-06 DEPred=-3.67D-09 R=-3.51D+02 Trust test=-3.51D+02 RLast= 6.61D-04 DXMaxT set to 7.50D-02 ITU= -1 -1 1 0 Eigenvalues --- 0.00223 0.00264 0.00441 0.00702 0.04488 Eigenvalues --- 0.04840 0.04957 0.05503 0.05832 0.05832 Eigenvalues --- 0.05832 0.05832 0.05840 0.05987 0.06559 Eigenvalues --- 0.13724 0.14735 0.14939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16473 0.19258 0.26218 0.29703 Eigenvalues --- 0.31435 0.32110 0.33479 0.34733 0.34793 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.34934 0.37769 0.43789 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.32311913D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.31880 0.20557 0.25936 0.21628 Iteration 1 RMS(Cart)= 0.00005249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 -0.00001 0.00001 0.00000 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85240 0.00000 -0.00002 0.00002 0.00001 2.85241 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 -0.00001 -0.00001 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00000 -0.00001 0.00000 2.85238 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A3 1.90051 0.00000 -0.00001 -0.00001 -0.00001 1.90050 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90046 0.00001 0.00003 -0.00001 0.00003 1.90049 A6 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A7 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92067 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90050 0.00000 -0.00001 0.00001 0.00001 1.90050 A10 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A11 1.90051 0.00001 0.00001 0.00000 0.00001 1.90052 A12 1.90050 0.00000 0.00001 -0.00003 -0.00001 1.90049 A13 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A14 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92066 A15 1.90052 0.00000 0.00001 -0.00003 -0.00002 1.90051 A16 1.92065 0.00000 -0.00001 0.00001 0.00001 1.92066 A17 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A18 1.90049 0.00000 0.00002 -0.00001 0.00001 1.90050 A19 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A20 1.92067 0.00000 0.00000 0.00001 0.00000 1.92067 A21 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A22 1.92068 0.00000 -0.00001 0.00002 0.00000 1.92068 A23 1.90047 0.00000 0.00002 -0.00002 0.00000 1.90047 A24 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A25 1.91065 -0.00001 -0.00002 0.00000 -0.00002 1.91063 A26 1.91063 0.00000 0.00002 -0.00002 0.00000 1.91063 A27 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 A28 1.91062 0.00000 0.00000 0.00002 0.00001 1.91063 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91064 0.00000 0.00000 0.00001 0.00000 1.91065 D1 1.04718 0.00000 0.00005 -0.00006 -0.00002 1.04716 D2 3.14157 0.00000 0.00004 -0.00005 -0.00001 3.14156 D3 -1.04722 0.00000 0.00005 -0.00006 -0.00001 -1.04723 D4 3.14155 0.00000 0.00006 -0.00007 -0.00001 3.14154 D5 -1.04725 0.00000 0.00005 -0.00006 0.00000 -1.04725 D6 1.04715 0.00000 0.00006 -0.00006 0.00000 1.04715 D7 -1.04725 0.00000 0.00007 -0.00006 0.00000 -1.04724 D8 1.04714 0.00000 0.00006 -0.00005 0.00001 1.04715 D9 3.14154 0.00000 0.00007 -0.00006 0.00001 3.14155 D10 1.04705 0.00000 0.00011 -0.00003 0.00008 1.04712 D11 -1.04735 0.00000 0.00010 -0.00002 0.00008 -1.04727 D12 3.14143 0.00000 0.00011 -0.00004 0.00007 3.14150 D13 3.14145 0.00000 0.00010 0.00000 0.00010 3.14155 D14 1.04705 0.00000 0.00009 0.00001 0.00010 1.04716 D15 -1.04735 0.00000 0.00010 -0.00001 0.00009 -1.04726 D16 -1.04734 0.00000 0.00011 -0.00002 0.00008 -1.04726 D17 3.14145 0.00000 0.00010 -0.00001 0.00009 3.14154 D18 1.04704 0.00000 0.00011 -0.00003 0.00008 1.04712 D19 1.04718 0.00000 -0.00004 -0.00002 -0.00006 1.04712 D20 3.14158 0.00000 -0.00005 -0.00002 -0.00008 3.14151 D21 -1.04720 0.00000 -0.00006 -0.00001 -0.00007 -1.04727 D22 3.14157 0.00000 -0.00003 -0.00004 -0.00007 3.14150 D23 -1.04721 0.00000 -0.00005 -0.00004 -0.00009 -1.04729 D24 1.04719 0.00000 -0.00005 -0.00002 -0.00008 1.04712 D25 -1.04722 0.00000 -0.00004 -0.00002 -0.00006 -1.04728 D26 1.04718 0.00000 -0.00005 -0.00002 -0.00007 1.04711 D27 3.14158 0.00000 -0.00006 -0.00001 -0.00006 3.14152 D28 -1.04722 0.00000 0.00001 0.00008 0.00008 -1.04713 D29 3.14156 0.00000 0.00002 0.00008 0.00010 -3.14152 D30 1.04717 0.00000 0.00003 0.00006 0.00009 1.04726 D31 1.04718 0.00000 0.00000 0.00007 0.00008 1.04725 D32 -1.04723 0.00000 0.00002 0.00008 0.00010 -1.04713 D33 3.14157 0.00000 0.00003 0.00005 0.00008 -3.14154 D34 3.14157 0.00000 0.00000 0.00008 0.00008 -3.14153 D35 1.04716 0.00000 0.00002 0.00009 0.00010 1.04727 D36 -1.04723 0.00000 0.00002 0.00006 0.00009 -1.04714 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000180 0.000060 NO RMS Displacement 0.000052 0.000040 NO Predicted change in Energy=-1.285961D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958507 -0.415855 -1.089334 2 1 0 -1.939743 0.009201 -0.877279 3 1 0 -0.589022 -0.044325 -2.045319 4 1 0 -1.019156 -1.504143 -1.109594 5 6 0 -0.499542 -0.508076 1.330678 6 1 0 -0.563854 -1.595640 1.291649 7 1 0 0.199068 -0.202774 2.109908 8 1 0 -1.484304 -0.082216 1.523945 9 6 0 1.364075 -0.582042 -0.280879 10 1 0 1.715518 -0.209348 -1.243193 11 1 0 2.048240 -0.276044 0.510791 12 1 0 1.285380 -1.669042 -0.307286 13 6 0 0.093969 1.505970 0.039558 14 1 0 0.455234 1.862514 -0.925232 15 1 0 -0.895430 1.916091 0.242887 16 1 0 0.788003 1.795697 0.828752 17 7 0 0.000004 0.000004 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786514 0.000000 4 H 1.090165 1.786522 1.786524 0.000000 5 C 2.464876 2.686415 3.408875 2.686461 0.000000 6 H 2.686397 3.028669 3.680023 2.445739 1.090163 7 H 3.408890 3.680045 4.232269 3.680057 1.090167 8 H 2.686449 2.445743 3.680029 3.028823 1.090168 9 C 2.464874 3.408881 2.686442 2.686415 2.464884 10 H 2.686397 3.680026 2.445720 3.028661 3.408891 11 H 3.408882 4.232270 3.680020 3.680054 2.686493 12 H 2.686467 3.680055 3.028835 2.445766 2.686394 13 C 2.464855 2.686427 2.686373 3.408867 2.464878 14 H 2.686365 3.028693 2.445628 3.679972 3.408874 15 H 2.686403 2.445729 3.028697 3.680015 2.686373 16 H 3.408858 3.680042 3.679968 4.232252 2.686461 17 N 1.509420 2.128928 2.128915 2.128934 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786526 0.000000 8 H 1.786517 1.786513 0.000000 9 C 2.686473 2.686438 3.408883 0.000000 10 H 3.680050 3.680075 4.232267 1.090165 0.000000 11 H 3.028879 2.445809 3.680071 1.090165 1.786508 12 H 2.445741 3.028670 3.680024 1.090164 1.786518 13 C 3.408878 2.686485 2.686389 2.464882 2.686482 14 H 4.232249 3.680096 3.679980 2.686454 2.445818 15 H 3.679959 3.028742 2.445631 3.408865 3.680078 16 H 3.680076 2.445832 3.028735 2.686407 3.028769 17 N 2.128932 2.128949 2.128924 1.509425 2.128936 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686412 3.408879 0.000000 14 H 3.028739 3.680066 1.090163 0.000000 15 H 3.680003 4.232233 1.090161 1.786523 0.000000 16 H 2.445691 3.679997 1.090162 1.786521 1.786527 17 N 2.128937 2.128928 1.509413 2.128907 2.128892 16 17 16 H 0.000000 17 N 2.128914 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.169476 0.890580 -1.206844 2 1 0 -1.190428 1.272489 -1.223094 3 1 0 0.537688 1.717361 -1.137464 4 1 0 0.025425 0.306658 -2.106572 5 6 0 -0.973913 -1.150225 -0.082741 6 1 0 -0.772863 -1.718282 -0.991227 7 1 0 -0.843503 -1.786826 0.792585 8 1 0 -1.988609 -0.752433 -0.107632 9 6 0 1.410423 -0.536501 0.035318 10 1 0 2.105366 0.301331 0.094929 11 1 0 1.522351 -1.177750 0.909807 12 1 0 1.592981 -1.109438 -0.874008 13 6 0 -0.267034 0.796143 1.254269 14 1 0 0.440880 1.623667 1.304451 15 1 0 -1.287239 1.178746 1.218920 16 1 0 -0.142067 0.144502 2.119254 17 7 0 0.000002 -0.000002 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174812 4.6174745 4.6174223 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0905190433 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.727055 0.125132 -0.054265 0.672895 Ang= 86.72 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274361 A.U. after 6 cycles NFock= 6 Conv=0.58D-09 -V/T= 2.0102 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 -0.000001568 0.000001404 -0.000009841 2 1 -0.000000379 -0.000001519 -0.000001724 3 1 -0.000000108 -0.000001076 0.000002941 4 1 -0.000000503 -0.000000040 0.000000510 5 6 -0.000002303 -0.000003243 0.000003266 6 1 -0.000001901 0.000000308 0.000000475 7 1 0.000002311 -0.000002225 -0.000006838 8 1 0.000000638 -0.000002305 -0.000001459 9 6 0.000000488 -0.000000045 -0.000002262 10 1 -0.000001712 -0.000000747 0.000000336 11 1 -0.000001784 -0.000000668 0.000002720 12 1 0.000002037 0.000000493 -0.000001359 13 6 -0.000002699 -0.000006947 0.000005358 14 1 0.000000663 0.000001704 -0.000000755 15 1 0.000000911 0.000001656 0.000000660 16 1 -0.000001603 0.000000476 0.000001062 17 7 0.000007512 0.000012775 0.000006911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012775 RMS 0.000003436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009065 RMS 0.000002003 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.62D-06 DEPred=-1.29D-09 R= 1.26D+03 TightC=F SS= 1.41D+00 RLast= 4.32D-04 DXNew= 1.2613D-01 1.2953D-03 Trust test= 1.26D+03 RLast= 4.32D-04 DXMaxT set to 7.50D-02 ITU= 1 -1 -1 1 0 Eigenvalues --- 0.00211 0.00247 0.00558 0.00708 0.04145 Eigenvalues --- 0.04910 0.04998 0.05527 0.05829 0.05832 Eigenvalues --- 0.05832 0.05832 0.05976 0.06046 0.06205 Eigenvalues --- 0.12344 0.14807 0.14904 0.15893 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19135 0.21506 0.25372 0.28707 Eigenvalues --- 0.31980 0.33092 0.33640 0.34644 0.34774 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.34794 0.35429 0.40897 0.55784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-6.04285456D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.40857 0.13064 0.13529 0.11600 0.20950 Iteration 1 RMS(Cart)= 0.00003155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00001 -0.00001 0.00002 0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85241 0.00000 -0.00002 0.00002 0.00000 2.85241 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 -0.00001 0.00001 0.00000 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 A1 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A2 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A3 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A4 1.92066 0.00000 0.00000 0.00001 0.00000 1.92067 A5 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A6 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A7 1.92067 0.00000 -0.00001 0.00002 0.00000 1.92067 A8 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90050 0.00000 0.00000 0.00002 0.00001 1.90051 A10 1.92064 0.00000 0.00000 0.00000 0.00001 1.92065 A11 1.90052 -0.00001 0.00000 -0.00002 -0.00002 1.90050 A12 1.90049 0.00000 0.00002 -0.00001 0.00000 1.90049 A13 1.92064 0.00000 0.00000 0.00000 0.00001 1.92065 A14 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A15 1.90051 0.00000 0.00001 -0.00002 -0.00001 1.90050 A16 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A19 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A20 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A21 1.90049 0.00000 0.00001 -0.00002 -0.00001 1.90048 A22 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A23 1.90047 0.00000 0.00001 -0.00001 0.00000 1.90047 A24 1.90050 0.00000 0.00000 0.00000 0.00001 1.90050 A25 1.91063 0.00000 0.00000 0.00000 -0.00001 1.91062 A26 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 A27 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A28 1.91063 0.00000 -0.00001 0.00000 0.00000 1.91063 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91065 0.00000 0.00000 0.00001 0.00001 1.91065 D1 1.04716 0.00000 0.00008 -0.00004 0.00004 1.04721 D2 3.14156 0.00000 0.00008 -0.00005 0.00003 3.14158 D3 -1.04723 0.00000 0.00008 -0.00005 0.00004 -1.04719 D4 3.14154 0.00000 0.00009 -0.00003 0.00006 -3.14159 D5 -1.04725 0.00000 0.00008 -0.00004 0.00004 -1.04721 D6 1.04715 0.00000 0.00009 -0.00004 0.00005 1.04720 D7 -1.04724 0.00000 0.00009 -0.00003 0.00006 -1.04718 D8 1.04715 0.00000 0.00008 -0.00004 0.00004 1.04719 D9 3.14155 0.00000 0.00009 -0.00004 0.00005 -3.14158 D10 1.04712 0.00000 -0.00002 -0.00005 -0.00007 1.04705 D11 -1.04727 0.00000 -0.00003 -0.00003 -0.00006 -1.04732 D12 3.14150 0.00000 -0.00002 -0.00005 -0.00006 3.14144 D13 3.14155 0.00000 -0.00004 -0.00004 -0.00008 3.14147 D14 1.04716 0.00000 -0.00005 -0.00001 -0.00006 1.04710 D15 -1.04726 0.00000 -0.00004 -0.00003 -0.00006 -1.04732 D16 -1.04726 0.00000 -0.00003 -0.00005 -0.00008 -1.04734 D17 3.14154 0.00000 -0.00003 -0.00003 -0.00006 3.14148 D18 1.04712 0.00000 -0.00002 -0.00005 -0.00007 1.04705 D19 1.04712 0.00000 0.00005 -0.00002 0.00003 1.04714 D20 3.14151 0.00000 0.00005 -0.00004 0.00001 3.14152 D21 -1.04727 0.00000 0.00004 -0.00003 0.00001 -1.04725 D22 3.14150 0.00000 0.00006 -0.00003 0.00003 3.14153 D23 -1.04729 0.00000 0.00006 -0.00005 0.00001 -1.04728 D24 1.04712 0.00000 0.00005 -0.00003 0.00001 1.04713 D25 -1.04728 0.00000 0.00005 -0.00002 0.00003 -1.04725 D26 1.04711 0.00000 0.00005 -0.00004 0.00001 1.04712 D27 3.14152 0.00000 0.00004 -0.00002 0.00002 3.14154 D28 -1.04713 0.00000 -0.00005 0.00006 0.00001 -1.04712 D29 -3.14152 0.00000 -0.00005 0.00006 0.00001 -3.14151 D30 1.04726 0.00000 -0.00004 0.00005 0.00001 1.04727 D31 1.04725 0.00000 -0.00005 0.00005 0.00001 1.04726 D32 -1.04713 0.00000 -0.00005 0.00005 0.00000 -1.04713 D33 -3.14154 0.00000 -0.00003 0.00004 0.00000 -3.14154 D34 -3.14153 0.00000 -0.00005 0.00007 0.00001 -3.14152 D35 1.04727 0.00000 -0.00005 0.00006 0.00001 1.04728 D36 -1.04714 0.00000 -0.00004 0.00005 0.00001 -1.04713 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-7.206023D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958501 -0.415863 -1.089340 2 1 0 -1.939736 0.009209 -0.877313 3 1 0 -0.589002 -0.044382 -2.045338 4 1 0 -1.019170 -1.504151 -1.109549 5 6 0 -0.499543 -0.508079 1.330675 6 1 0 -0.563913 -1.595638 1.291629 7 1 0 0.199110 -0.202824 2.109883 8 1 0 -1.484278 -0.082173 1.523977 9 6 0 1.364077 -0.582035 -0.280878 10 1 0 1.715522 -0.209323 -1.243181 11 1 0 2.048234 -0.276050 0.510805 12 1 0 1.285390 -1.669034 -0.307310 13 6 0 0.093961 1.505976 0.039566 14 1 0 0.455217 1.862520 -0.925228 15 1 0 -0.895437 1.916094 0.242899 16 1 0 0.787999 1.795711 0.828754 17 7 0 0.000004 0.000014 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090165 1.786514 0.000000 4 H 1.090165 1.786515 1.786525 0.000000 5 C 2.464878 2.686439 3.408883 2.686423 0.000000 6 H 2.686370 3.028652 3.679997 2.445667 1.090162 7 H 3.408882 3.680076 4.232267 3.680000 1.090165 8 H 2.686488 2.445810 3.680075 3.028830 1.090168 9 C 2.464872 3.408882 2.686430 2.686421 2.464883 10 H 2.686396 3.680016 2.445708 3.028692 3.408886 11 H 3.408881 4.232274 3.680020 3.680047 2.686482 12 H 2.686458 3.680059 3.028792 2.445765 2.686410 13 C 2.464867 2.686429 2.686423 3.408869 2.464878 14 H 2.686365 3.028671 2.445672 3.679981 3.408871 15 H 2.686422 2.445740 3.028761 3.680014 2.686373 16 H 3.408872 3.680053 3.680010 4.232253 2.686472 17 N 1.509426 2.128936 2.128930 2.128931 1.509430 6 7 8 9 10 6 H 0.000000 7 H 1.786526 0.000000 8 H 1.786514 1.786516 0.000000 9 C 2.686506 2.686389 3.408884 0.000000 10 H 3.680076 3.680025 4.232263 1.090163 0.000000 11 H 3.028912 2.445745 3.680047 1.090165 1.786510 12 H 2.445795 3.028629 3.680054 1.090164 1.786513 13 C 3.408881 2.686497 2.686360 2.464887 2.686475 14 H 4.232250 3.680099 3.679956 2.686458 2.445811 15 H 3.679946 3.028774 2.445601 3.408869 3.680073 16 H 3.680104 2.445858 3.028700 2.686415 3.028758 17 N 2.128942 2.128933 2.128926 1.509427 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 C 2.686422 3.408887 0.000000 14 H 3.028758 3.680065 1.090164 0.000000 15 H 3.680009 4.232242 1.090160 1.786521 0.000000 16 H 2.445706 3.680013 1.090162 1.786522 1.786526 17 N 2.128936 2.128939 1.509408 2.128899 2.128890 16 17 16 H 0.000000 17 N 2.128916 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.031837 0.874194 -1.230085 2 1 0 -0.976315 1.236803 -1.431596 3 1 0 0.701923 1.714715 -1.048512 4 1 0 0.392230 0.284314 -2.073068 5 6 0 -0.924871 -1.169038 -0.237344 6 1 0 -0.557133 -1.742970 -1.088123 7 1 0 -0.940676 -1.793640 0.656010 8 1 0 -1.925626 -0.790565 -0.446419 9 6 0 1.390625 -0.509653 0.291183 10 1 0 2.050182 0.341607 0.460879 11 1 0 1.356786 -1.139250 1.180521 12 1 0 1.740449 -1.088835 -0.563586 13 6 0 -0.497590 0.804493 1.176244 14 1 0 0.176575 1.645591 1.339069 15 1 0 -1.501653 1.167568 0.956053 16 1 0 -0.516736 0.164671 2.058691 17 7 0 -0.000002 0.000003 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174703 4.6174564 4.6174281 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903888307 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996003 0.006198 0.088666 -0.008824 Ang= 10.25 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271645 A.U. after 6 cycles NFock= 6 Conv=0.47D-09 -V/T= 2.0102 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 -0.000000283 0.000000739 0.000007214 2 1 0.000002017 0.000001550 0.000003927 3 1 -0.000002882 -0.000002209 -0.000002430 4 1 0.000002205 0.000002045 -0.000001151 5 6 0.000003103 0.000013423 -0.000011178 6 1 0.000001086 -0.000004774 0.000002707 7 1 -0.000001259 0.000000976 0.000003210 8 1 0.000001329 -0.000000883 0.000000514 9 6 0.000001989 0.000001830 -0.000002374 10 1 -0.000000420 0.000000095 0.000001572 11 1 -0.000000500 -0.000000722 -0.000002652 12 1 -0.000001969 0.000000152 0.000000321 13 6 0.000003964 -0.000007553 -0.000003639 14 1 0.000000717 0.000009601 -0.000000616 15 1 -0.000001184 0.000005877 0.000000252 16 1 0.000000372 0.000003566 0.000001464 17 7 -0.000008286 -0.000023714 0.000002858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023714 RMS 0.000005168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012705 RMS 0.000003185 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 2.72D-06 DEPred=-7.21D-10 R=-3.77D+03 Trust test=-3.77D+03 RLast= 2.58D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 0 Eigenvalues --- 0.00243 0.00311 0.00617 0.00781 0.04344 Eigenvalues --- 0.04918 0.05065 0.05355 0.05830 0.05832 Eigenvalues --- 0.05832 0.05936 0.05962 0.06145 0.06192 Eigenvalues --- 0.11389 0.14888 0.15089 0.15944 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18223 0.21255 0.23203 0.25568 0.30602 Eigenvalues --- 0.32386 0.33433 0.33975 0.34600 0.34785 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.34794 0.35165 0.39147 0.50728 0.78048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.00766074D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.45030 0.46971 0.06485 0.05204 -0.03690 Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 -0.00001 -0.00001 0.00001 0.00001 2.85241 R5 2.06011 0.00001 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85241 -0.00001 0.00000 0.00000 0.00000 2.85241 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00001 0.00000 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00001 0.00001 0.00000 0.00000 2.85237 A1 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A2 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A3 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A4 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90050 0.00001 -0.00001 0.00003 0.00002 1.90052 A6 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A7 1.92067 0.00000 0.00000 0.00001 0.00000 1.92067 A8 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A9 1.90051 0.00000 -0.00001 0.00002 0.00002 1.90053 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A12 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A13 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A14 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A15 1.90050 0.00000 0.00000 -0.00002 -0.00001 1.90049 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A19 1.92067 -0.00001 0.00000 -0.00001 -0.00001 1.92066 A20 1.92067 -0.00001 0.00000 -0.00001 -0.00001 1.92066 A21 1.90048 0.00001 0.00001 0.00001 0.00001 1.90049 A22 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92067 A23 1.90047 0.00000 0.00000 0.00001 0.00001 1.90048 A24 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A25 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A26 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91061 A27 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 A28 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A29 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A30 1.91065 0.00000 0.00000 0.00001 0.00000 1.91066 D1 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04719 D2 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D3 -1.04719 0.00000 -0.00001 0.00001 0.00000 -1.04720 D4 -3.14159 0.00000 -0.00002 0.00002 0.00000 3.14159 D5 -1.04721 0.00000 -0.00001 0.00001 0.00000 -1.04721 D6 1.04720 0.00000 -0.00002 0.00002 0.00001 1.04721 D7 -1.04718 0.00000 -0.00002 0.00002 0.00000 -1.04718 D8 1.04719 0.00000 -0.00001 0.00002 0.00000 1.04720 D9 -3.14158 0.00000 -0.00002 0.00003 0.00001 -3.14157 D10 1.04705 0.00000 0.00002 0.00000 0.00001 1.04706 D11 -1.04732 0.00000 0.00001 0.00001 0.00002 -1.04730 D12 3.14144 0.00000 0.00001 0.00000 0.00001 3.14146 D13 3.14147 0.00000 0.00002 0.00001 0.00003 3.14149 D14 1.04710 0.00000 0.00001 0.00002 0.00003 1.04713 D15 -1.04732 0.00000 0.00001 0.00001 0.00003 -1.04730 D16 -1.04734 0.00000 0.00002 -0.00001 0.00001 -1.04733 D17 3.14148 0.00000 0.00001 0.00001 0.00002 3.14150 D18 1.04705 0.00000 0.00001 0.00000 0.00002 1.04707 D19 1.04714 0.00000 -0.00001 0.00006 0.00005 1.04720 D20 3.14152 0.00000 0.00000 0.00004 0.00005 3.14156 D21 -1.04725 0.00000 0.00000 0.00004 0.00004 -1.04721 D22 3.14153 0.00000 -0.00001 0.00006 0.00005 3.14158 D23 -1.04728 0.00000 0.00000 0.00004 0.00004 -1.04724 D24 1.04713 0.00000 0.00000 0.00004 0.00004 1.04717 D25 -1.04725 0.00000 -0.00001 0.00007 0.00006 -1.04719 D26 1.04712 0.00000 0.00000 0.00005 0.00005 1.04717 D27 3.14154 0.00000 0.00000 0.00005 0.00004 3.14158 D28 -1.04712 0.00000 -0.00002 -0.00002 -0.00004 -1.04716 D29 -3.14151 0.00000 -0.00002 -0.00001 -0.00003 -3.14154 D30 1.04727 0.00000 -0.00001 -0.00002 -0.00004 1.04723 D31 1.04726 0.00000 -0.00001 -0.00003 -0.00004 1.04722 D32 -1.04713 0.00000 -0.00001 -0.00002 -0.00003 -1.04716 D33 -3.14154 0.00000 -0.00001 -0.00003 -0.00004 -3.14157 D34 -3.14152 0.00000 -0.00001 -0.00003 -0.00004 -3.14156 D35 1.04728 0.00000 -0.00002 -0.00002 -0.00003 1.04725 D36 -1.04713 0.00000 -0.00001 -0.00003 -0.00004 -1.04717 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000118 0.000060 NO RMS Displacement 0.000028 0.000040 YES Predicted change in Energy=-7.086113D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958502 -0.415873 -1.089337 2 1 0 -1.939734 0.009195 -0.877293 3 1 0 -0.589026 -0.044409 -2.045350 4 1 0 -1.019165 -1.504161 -1.109528 5 6 0 -0.499543 -0.508073 1.330673 6 1 0 -0.563909 -1.595635 1.291656 7 1 0 0.199097 -0.202792 2.109881 8 1 0 -1.484283 -0.082171 1.523952 9 6 0 1.364081 -0.582040 -0.280890 10 1 0 1.715527 -0.209283 -1.243172 11 1 0 2.048233 -0.276095 0.510811 12 1 0 1.285384 -1.669037 -0.307372 13 6 0 0.093967 1.505977 0.039572 14 1 0 0.455253 1.862539 -0.925206 15 1 0 -0.895435 1.916100 0.242875 16 1 0 0.787976 1.795717 0.828784 17 7 0 0.000011 0.000013 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090165 1.786517 0.000000 4 H 1.090164 1.786512 1.786522 0.000000 5 C 2.464872 2.686417 3.408889 2.686407 0.000000 6 H 2.686386 3.028649 3.680020 2.445673 1.090164 7 H 3.408876 3.680047 4.232277 3.679989 1.090165 8 H 2.686463 2.445764 3.680058 3.028797 1.090166 9 C 2.464871 3.408878 2.686447 2.686412 2.464894 10 H 2.686406 3.680019 2.445739 3.028715 3.408884 11 H 3.408880 4.232269 3.680051 3.680024 2.686475 12 H 2.686431 3.680035 3.028762 2.445728 2.686447 13 C 2.464880 2.686436 2.686461 3.408874 2.464872 14 H 2.686411 3.028720 2.445750 3.680021 3.408875 15 H 2.686423 2.445736 3.028772 3.680013 2.686383 16 H 3.408887 3.680050 3.680061 4.232259 2.686456 17 N 1.509429 2.128931 2.128948 2.128926 1.509430 6 7 8 9 10 6 H 0.000000 7 H 1.786528 0.000000 8 H 1.786512 1.786513 0.000000 9 C 2.686526 2.686410 3.408885 0.000000 10 H 3.680103 3.680022 4.232247 1.090160 0.000000 11 H 3.028893 2.445751 3.680044 1.090163 1.786509 12 H 2.445847 3.028697 3.680075 1.090164 1.786512 13 C 3.408887 2.686470 2.686348 2.464894 2.686449 14 H 4.232274 3.680076 3.679955 2.686463 2.445781 15 H 3.679964 3.028764 2.445605 3.408878 3.680043 16 H 3.680097 2.445817 3.028676 2.686449 3.028759 17 N 2.128957 2.128928 2.128918 1.509429 2.128919 11 12 13 14 15 11 H 0.000000 12 H 1.786519 0.000000 13 C 2.686447 3.408894 0.000000 14 H 3.028776 3.680064 1.090166 0.000000 15 H 3.680039 4.232252 1.090161 1.786516 0.000000 16 H 2.445764 3.680053 1.090163 1.786520 1.786520 17 N 2.128936 2.128942 1.509411 2.128913 2.128896 16 17 16 H 0.000000 17 N 2.128924 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.307895 -0.979075 -1.106776 2 1 0 -0.628400 -1.305521 -1.559819 3 1 0 0.931241 -0.484705 -1.852094 4 1 0 0.836817 -1.833856 -0.684816 5 6 0 -0.863339 -0.671638 1.040148 6 1 0 -0.325391 -1.528892 1.445345 7 1 0 -1.079721 0.043170 1.834307 8 1 0 -1.790582 -1.000344 0.570430 9 6 0 1.288531 0.460868 0.636929 10 1 0 1.904259 0.944062 -0.121920 11 1 0 1.055396 1.166937 1.434156 12 1 0 1.809846 -0.405093 1.045339 13 6 0 -0.733081 1.189839 -0.570295 14 1 0 -0.101673 1.667372 -1.319794 15 1 0 -1.661296 0.846538 -1.027473 16 1 0 -0.950525 1.890251 0.236300 17 7 0 -0.000001 0.000017 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174780 4.6174317 4.6174118 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0901817168 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.774212 0.623370 0.088563 -0.064509 Ang= 78.53 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272467 A.U. after 6 cycles NFock= 6 Conv=0.42D-09 -V/T= 2.0102 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 0.000001801 0.000002747 0.000003924 2 1 -0.000001677 -0.000005213 0.000002431 3 1 0.000004777 -0.000001316 0.000001342 4 1 -0.000006816 0.000001530 -0.000001327 5 6 -0.000000728 -0.000000190 0.000003402 6 1 0.000000467 0.000002535 -0.000003108 7 1 0.000000801 -0.000001701 -0.000003413 8 1 0.000000214 0.000000050 0.000001825 9 6 -0.000003650 0.000007237 0.000004306 10 1 -0.000000680 -0.000003378 -0.000002858 11 1 0.000000916 -0.000001409 0.000001075 12 1 0.000004047 -0.000000092 -0.000001129 13 6 -0.000000645 -0.000004044 -0.000006178 14 1 -0.000001329 0.000000119 0.000002101 15 1 0.000001232 0.000003848 0.000002267 16 1 0.000001710 0.000003043 0.000000771 17 7 -0.000000440 -0.000003767 -0.000005430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007237 RMS 0.000002974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008187 RMS 0.000002375 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.22D-07 DEPred=-7.09D-10 R= 1.16D+03 Trust test= 1.16D+03 RLast= 1.96D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00152 0.00250 0.00443 0.00901 0.03811 Eigenvalues --- 0.04914 0.05013 0.05252 0.05831 0.05832 Eigenvalues --- 0.05916 0.05936 0.05969 0.06169 0.06410 Eigenvalues --- 0.10997 0.14924 0.15025 0.15671 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19345 Eigenvalues --- 0.20502 0.22457 0.24122 0.30302 0.32016 Eigenvalues --- 0.32841 0.33465 0.34051 0.34509 0.34752 Eigenvalues --- 0.34793 0.34794 0.34794 0.34794 0.34794 Eigenvalues --- 0.35355 0.38484 0.47239 0.62728 0.92653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.97678998D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.60672 0.40842 -0.01162 -0.04548 0.04196 Iteration 1 RMS(Cart)= 0.00002263 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R9 2.06010 0.00000 0.00000 -0.00001 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 0.00000 0.00000 0.00001 0.00000 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00000 0.00000 0.00000 0.00000 2.85238 A1 1.92065 0.00000 0.00000 0.00001 0.00001 1.92067 A2 1.92065 -0.00001 0.00000 -0.00002 -0.00002 1.92063 A3 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90052 -0.00001 -0.00001 0.00002 0.00001 1.90053 A6 1.90049 0.00001 0.00000 0.00000 0.00000 1.90049 A7 1.92067 0.00000 0.00000 0.00000 0.00000 1.92068 A8 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A9 1.90053 -0.00001 -0.00001 0.00001 0.00000 1.90053 A10 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A11 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90049 A12 1.90048 0.00000 0.00000 0.00000 0.00000 1.90048 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A15 1.90049 0.00000 0.00001 -0.00001 -0.00001 1.90048 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90051 0.00001 0.00000 0.00001 0.00001 1.90053 A19 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A20 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A21 1.90049 0.00000 -0.00001 0.00002 0.00001 1.90050 A22 1.92067 0.00000 0.00000 -0.00002 -0.00001 1.92066 A23 1.90048 0.00001 0.00000 0.00001 0.00001 1.90049 A24 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A25 1.91061 0.00000 0.00000 -0.00001 -0.00001 1.91060 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91062 A27 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A28 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 A29 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 D1 1.04719 0.00000 0.00001 -0.00001 0.00000 1.04719 D2 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04719 D4 3.14159 0.00000 0.00000 0.00001 0.00002 -3.14158 D5 -1.04721 0.00000 0.00000 0.00001 0.00002 -1.04720 D6 1.04721 0.00000 0.00000 0.00002 0.00002 1.04722 D7 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04716 D8 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D9 -3.14157 0.00000 0.00000 0.00003 0.00002 -3.14155 D10 1.04706 0.00000 0.00000 -0.00003 -0.00003 1.04703 D11 -1.04730 0.00000 -0.00001 -0.00002 -0.00003 -1.04733 D12 3.14146 0.00000 0.00000 -0.00002 -0.00003 3.14143 D13 3.14149 0.00000 -0.00001 -0.00002 -0.00003 3.14146 D14 1.04713 0.00000 -0.00001 -0.00002 -0.00003 1.04710 D15 -1.04730 0.00000 -0.00001 -0.00002 -0.00003 -1.04732 D16 -1.04733 0.00000 0.00000 -0.00003 -0.00003 -1.04736 D17 3.14150 0.00000 -0.00001 -0.00002 -0.00003 3.14147 D18 1.04707 0.00000 0.00000 -0.00002 -0.00003 1.04704 D19 1.04720 0.00000 -0.00003 0.00005 0.00002 1.04722 D20 3.14156 0.00000 -0.00003 0.00004 0.00001 3.14157 D21 -1.04721 0.00000 -0.00003 0.00004 0.00001 -1.04720 D22 3.14158 0.00000 -0.00003 0.00005 0.00002 -3.14158 D23 -1.04724 0.00000 -0.00002 0.00004 0.00001 -1.04723 D24 1.04717 0.00000 -0.00002 0.00004 0.00001 1.04718 D25 -1.04719 0.00000 -0.00003 0.00006 0.00003 -1.04717 D26 1.04717 0.00000 -0.00003 0.00005 0.00002 1.04719 D27 3.14158 0.00000 -0.00003 0.00004 0.00002 -3.14159 D28 -1.04716 0.00000 0.00002 0.00002 0.00004 -1.04712 D29 -3.14154 0.00000 0.00001 0.00004 0.00005 -3.14149 D30 1.04723 0.00000 0.00002 0.00003 0.00005 1.04728 D31 1.04722 0.00000 0.00002 0.00002 0.00004 1.04726 D32 -1.04716 0.00000 0.00001 0.00004 0.00005 -1.04711 D33 -3.14157 0.00000 0.00002 0.00003 0.00005 -3.14153 D34 -3.14156 0.00000 0.00002 0.00002 0.00004 -3.14153 D35 1.04725 0.00000 0.00001 0.00003 0.00004 1.04729 D36 -1.04717 0.00000 0.00002 0.00003 0.00004 -1.04713 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000078 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-4.452514D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958498 -0.415883 -1.089339 2 1 0 -1.939730 0.009184 -0.877292 3 1 0 -0.589021 -0.044441 -2.045361 4 1 0 -1.019175 -1.504169 -1.109511 5 6 0 -0.499553 -0.508073 1.330667 6 1 0 -0.563947 -1.595633 1.291641 7 1 0 0.199098 -0.202812 2.109870 8 1 0 -1.484282 -0.082150 1.523953 9 6 0 1.364087 -0.582037 -0.280885 10 1 0 1.715536 -0.209264 -1.243157 11 1 0 2.048232 -0.276104 0.510827 12 1 0 1.285403 -1.669034 -0.307391 13 6 0 0.093968 1.505979 0.039573 14 1 0 0.455216 1.862558 -0.925214 15 1 0 -0.895422 1.916111 0.242916 16 1 0 0.788005 1.795728 0.828760 17 7 0 0.000012 0.000013 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786526 0.000000 4 H 1.090163 1.786501 1.786520 0.000000 5 C 2.464864 2.686400 3.408889 2.686388 0.000000 6 H 2.686362 3.028611 3.680001 2.445635 1.090164 7 H 3.408865 3.680036 4.232276 3.679964 1.090163 8 H 2.686470 2.445762 3.680071 3.028795 1.090166 9 C 2.464874 3.408878 2.686451 2.686426 2.464898 10 H 2.686412 3.680020 2.445748 3.028743 3.408882 11 H 3.408884 4.232269 3.680063 3.680030 2.686476 12 H 2.686433 3.680039 3.028747 2.445742 2.686473 13 C 2.464889 2.686441 2.686489 3.408881 2.464872 14 H 2.686414 3.028706 2.445773 3.680033 3.408881 15 H 2.686462 2.445775 3.028838 3.680039 2.686369 16 H 3.408900 3.680067 3.680081 4.232271 2.686487 17 N 1.509430 2.128927 2.128956 2.128927 1.509430 6 7 8 9 10 6 H 0.000000 7 H 1.786529 0.000000 8 H 1.786510 1.786513 0.000000 9 C 2.686546 2.686395 3.408891 0.000000 10 H 3.680117 3.680002 4.232245 1.090158 0.000000 11 H 3.028911 2.445732 3.680040 1.090163 1.786509 12 H 2.445892 3.028699 3.680107 1.090163 1.786505 13 C 3.408889 2.686475 2.686338 2.464895 2.686436 14 H 4.232283 3.680092 3.679940 2.686494 2.445800 15 H 3.679951 3.028749 2.445579 3.408884 3.680046 16 H 3.680131 2.445857 3.028697 2.686438 3.028721 17 N 2.128958 2.128921 2.128920 1.509431 2.128913 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 C 2.686456 3.408901 0.000000 14 H 3.028825 3.680089 1.090166 0.000000 15 H 3.680038 4.232269 1.090161 1.786511 0.000000 16 H 2.445760 3.680057 1.090164 1.786516 1.786514 17 N 2.128940 2.128953 1.509412 2.128922 2.128905 16 17 16 H 0.000000 17 N 2.128934 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 0.281833 -1.025243 -1.071350 2 1 0 -0.665561 -1.402667 -1.456654 3 1 0 0.849056 -0.551528 -1.872795 4 1 0 0.859686 -1.840798 -0.636136 5 6 0 -0.785605 -0.642676 1.117205 6 1 0 -0.199525 -1.461305 1.535312 7 1 0 -0.983670 0.105364 1.885099 8 1 0 -1.724766 -1.022923 0.714897 9 6 0 1.304121 0.531705 0.543098 10 1 0 1.863372 0.993366 -0.270875 11 1 0 1.089757 1.270670 1.315390 12 1 0 1.874086 -0.295924 0.965741 13 6 0 -0.800340 1.136207 -0.588946 14 1 0 -0.224782 1.593141 -1.394182 15 1 0 -1.739352 0.742004 -0.977934 16 1 0 -0.998341 1.870518 0.192105 17 7 0 -0.000001 0.000018 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174720 4.6174430 4.6173796 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0900160749 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999203 0.025434 -0.026426 -0.015722 Ang= 4.57 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274095 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.0102 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 -0.000003141 0.000003627 0.000007201 2 1 0.000002824 -0.000003986 -0.000005225 3 1 0.000002486 0.000001258 0.000000399 4 1 -0.000001247 -0.000001605 0.000000832 5 6 0.000000790 0.000007404 0.000009653 6 1 0.000003918 0.000003318 -0.000006798 7 1 -0.000001774 -0.000001007 -0.000002268 8 1 -0.000000085 -0.000001045 0.000000608 9 6 -0.000003314 0.000007107 0.000002065 10 1 0.000001482 0.000002731 -0.000002694 11 1 -0.000003231 0.000002555 0.000002559 12 1 -0.000001288 -0.000000758 0.000004631 13 6 0.000002029 0.000007426 -0.000006627 14 1 -0.000000262 -0.000003873 0.000002155 15 1 -0.000002378 0.000002651 -0.000002002 16 1 0.000001309 0.000002939 0.000000238 17 7 0.000001880 -0.000028743 -0.000004727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028743 RMS 0.000005428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014001 RMS 0.000003408 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.63D-06 DEPred=-4.45D-10 R= 3.66D+03 TightC=F SS= 1.41D+00 RLast= 1.78D-04 DXNew= 8.4090D-02 5.3502D-04 Trust test= 3.66D+03 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00168 0.00361 0.00403 0.00903 0.04387 Eigenvalues --- 0.04882 0.05257 0.05420 0.05832 0.05851 Eigenvalues --- 0.05913 0.05967 0.06076 0.06320 0.07384 Eigenvalues --- 0.11204 0.14952 0.14983 0.15755 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16979 0.19911 Eigenvalues --- 0.21952 0.24557 0.28306 0.29682 0.30481 Eigenvalues --- 0.33085 0.33690 0.34265 0.34542 0.34719 Eigenvalues --- 0.34794 0.34794 0.34794 0.34794 0.34803 Eigenvalues --- 0.37368 0.40130 0.47980 0.84076 1.19329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.13064048D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.43192 0.02576 0.17785 0.30166 0.06280 Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85241 0.00000 -0.00001 0.00000 0.00000 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R9 2.06010 0.00000 0.00001 0.00000 0.00000 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 -0.00001 -0.00001 0.00000 -0.00001 2.85240 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00001 0.00000 0.00001 0.00000 2.85238 A1 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92066 A2 1.92063 0.00000 0.00002 -0.00001 0.00000 1.92063 A3 1.90049 0.00001 0.00001 0.00000 0.00001 1.90050 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90053 -0.00001 -0.00002 0.00001 -0.00001 1.90052 A6 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A7 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A8 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 A9 1.90053 -0.00001 -0.00002 -0.00001 -0.00002 1.90051 A10 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A11 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A12 1.90048 0.00000 0.00000 0.00001 0.00001 1.90049 A13 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A14 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A15 1.90048 0.00000 0.00002 -0.00001 0.00001 1.90049 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A18 1.90053 0.00000 -0.00001 0.00001 -0.00001 1.90052 A19 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A20 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A21 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90050 A22 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A23 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90049 A24 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A25 1.91060 0.00000 0.00001 0.00000 0.00001 1.91061 A26 1.91062 0.00000 0.00001 0.00000 0.00001 1.91062 A27 1.91065 0.00000 -0.00001 0.00001 -0.00001 1.91064 A28 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91064 A29 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A30 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91064 D1 1.04719 0.00000 -0.00001 0.00000 -0.00001 1.04718 D2 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D3 -1.04719 0.00000 -0.00001 -0.00001 -0.00002 -1.04722 D4 -3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14159 D5 -1.04720 0.00000 -0.00002 0.00001 -0.00002 -1.04721 D6 1.04722 0.00000 -0.00003 0.00000 -0.00003 1.04719 D7 -1.04716 0.00000 -0.00003 0.00001 -0.00002 -1.04718 D8 1.04722 0.00000 -0.00003 0.00001 -0.00002 1.04720 D9 -3.14155 0.00000 -0.00004 0.00001 -0.00003 -3.14158 D10 1.04703 0.00000 0.00003 0.00001 0.00004 1.04707 D11 -1.04733 0.00000 0.00002 0.00001 0.00003 -1.04730 D12 3.14143 0.00000 0.00003 0.00002 0.00004 3.14147 D13 3.14146 0.00000 0.00003 0.00000 0.00003 3.14149 D14 1.04710 0.00000 0.00001 0.00000 0.00002 1.04712 D15 -1.04732 0.00000 0.00002 0.00001 0.00003 -1.04730 D16 -1.04736 0.00000 0.00003 0.00001 0.00004 -1.04732 D17 3.14147 0.00000 0.00002 0.00001 0.00003 3.14150 D18 1.04704 0.00000 0.00003 0.00002 0.00004 1.04708 D19 1.04722 0.00000 -0.00005 0.00001 -0.00004 1.04718 D20 3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14155 D21 -1.04720 0.00000 -0.00003 0.00000 -0.00003 -1.04723 D22 -3.14158 0.00000 -0.00005 0.00001 -0.00004 3.14156 D23 -1.04723 0.00000 -0.00003 0.00000 -0.00002 -1.04725 D24 1.04718 0.00000 -0.00003 0.00000 -0.00003 1.04715 D25 -1.04717 0.00000 -0.00005 0.00001 -0.00005 -1.04721 D26 1.04719 0.00000 -0.00004 0.00000 -0.00003 1.04715 D27 -3.14159 0.00000 -0.00004 0.00000 -0.00004 3.14156 D28 -1.04712 0.00000 -0.00001 -0.00001 -0.00002 -1.04714 D29 -3.14149 0.00000 -0.00002 -0.00001 -0.00004 -3.14153 D30 1.04728 0.00000 -0.00002 -0.00001 -0.00003 1.04725 D31 1.04726 0.00000 -0.00001 -0.00001 -0.00002 1.04724 D32 -1.04711 0.00000 -0.00002 -0.00002 -0.00004 -1.04715 D33 -3.14153 0.00000 -0.00001 -0.00001 -0.00002 -3.14155 D34 -3.14153 0.00000 -0.00001 -0.00001 -0.00002 -3.14154 D35 1.04729 0.00000 -0.00002 -0.00001 -0.00003 1.04726 D36 -1.04713 0.00000 -0.00001 -0.00001 -0.00002 -1.04715 Item Value Threshold Converged? Maximum Force 0.000014 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000088 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-1.330082D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958507 -0.415874 -1.089337 2 1 0 -1.939742 0.009183 -0.877289 3 1 0 -0.589028 -0.044404 -2.045348 4 1 0 -1.019177 -1.504161 -1.109536 5 6 0 -0.499548 -0.508077 1.330671 6 1 0 -0.563900 -1.595639 1.291632 7 1 0 0.199095 -0.202799 2.109873 8 1 0 -1.484293 -0.082190 1.523960 9 6 0 1.364078 -0.582037 -0.280881 10 1 0 1.715523 -0.209292 -1.243169 11 1 0 2.048223 -0.276073 0.510819 12 1 0 1.285399 -1.669036 -0.307347 13 6 0 0.093974 1.505977 0.039568 14 1 0 0.455249 1.862540 -0.925213 15 1 0 -0.895417 1.916122 0.242885 16 1 0 0.787998 1.795722 0.828768 17 7 0 0.000005 0.000010 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090166 1.786522 0.000000 4 H 1.090163 1.786502 1.786522 0.000000 5 C 2.464870 2.686410 3.408885 2.686411 0.000000 6 H 2.686368 3.028632 3.679999 2.445660 1.090163 7 H 3.408870 3.680040 4.232268 3.679989 1.090162 8 H 2.686470 2.445768 3.680066 3.028801 1.090166 9 C 2.464876 3.408881 2.686450 2.686426 2.464888 10 H 2.686406 3.680022 2.445738 3.028717 3.408880 11 H 3.408881 4.232266 3.680048 3.680039 2.686470 12 H 2.686454 3.680052 3.028787 2.445763 2.686441 13 C 2.464884 2.686450 2.686456 3.408881 2.464878 14 H 2.686413 3.028731 2.445742 3.680025 3.408881 15 H 2.686448 2.445775 3.028786 3.680039 2.686397 16 H 3.408896 3.680070 3.680056 4.232273 2.686479 17 N 1.509428 2.128931 2.128944 2.128930 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786528 0.000000 8 H 1.786512 1.786515 0.000000 9 C 2.686501 2.686394 3.408888 0.000000 10 H 3.680074 3.680012 4.232255 1.090160 0.000000 11 H 3.028879 2.445734 3.680042 1.090163 1.786511 12 H 2.445818 3.028673 3.680076 1.090164 1.786511 13 C 3.408882 2.686471 2.686376 2.464884 2.686444 14 H 4.232265 3.680080 3.679979 2.686464 2.445788 15 H 3.679978 3.028767 2.445645 3.408878 3.680048 16 H 3.680109 2.445838 3.028721 2.686434 3.028747 17 N 2.128939 2.128922 2.128928 1.509428 2.128918 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 C 2.686423 3.408892 0.000000 14 H 3.028765 3.680073 1.090165 0.000000 15 H 3.680017 4.232265 1.090161 1.786511 0.000000 16 H 2.445730 3.680043 1.090165 1.786515 1.786517 17 N 2.128931 2.128947 1.509415 2.128919 2.128910 16 17 16 H 0.000000 17 N 2.128935 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.664249 -0.771269 -1.114570 2 1 0 -1.511541 -0.194861 -1.486471 3 1 0 0.059573 -0.929933 -1.914175 4 1 0 -1.006792 -1.730071 -0.724929 5 6 0 -0.991583 0.227158 1.115134 6 1 0 -1.331675 -0.739399 1.487371 7 1 0 -0.502419 0.784315 1.914350 8 1 0 -1.836263 0.795923 0.725923 9 6 0 1.176113 -0.787040 0.525074 10 1 0 1.885641 -0.945595 -0.287256 11 1 0 1.648454 -0.221914 1.328804 12 1 0 0.819299 -1.745719 0.902003 13 6 0 0.479718 1.331145 -0.525632 14 1 0 1.194635 1.156172 -1.329832 15 1 0 -0.376449 1.891252 -0.902075 16 1 0 0.957485 1.879812 0.286256 17 7 0 0.000008 0.000009 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174554 4.6174511 4.6174116 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0901638502 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.886659 -0.022213 -0.004157 0.461872 Ang= -55.09 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272665 A.U. after 6 cycles NFock= 6 Conv=0.37D-09 -V/T= 2.0102 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 0.000003245 0.000003655 -0.000001867 2 1 0.000000784 0.000001052 0.000001835 3 1 0.000001656 -0.000001710 0.000004558 4 1 0.000001384 -0.000001661 -0.000004308 5 6 -0.000002967 0.000005030 -0.000006332 6 1 0.000007128 0.000000397 0.000000858 7 1 -0.000002598 -0.000003088 0.000002445 8 1 0.000003056 -0.000001391 -0.000000283 9 6 -0.000005589 0.000003025 0.000008543 10 1 0.000005178 0.000002229 -0.000004490 11 1 0.000003368 0.000001183 -0.000001399 12 1 -0.000000899 0.000001526 0.000001006 13 6 0.000002887 0.000001377 -0.000003027 14 1 0.000000700 0.000000233 0.000000129 15 1 -0.000005879 0.000003234 0.000000863 16 1 0.000000743 -0.000001352 0.000000773 17 7 -0.000012196 -0.000013737 0.000000695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013737 RMS 0.000004040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006381 RMS 0.000002460 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= 1.43D-06 DEPred=-1.33D-10 R=-1.08D+04 Trust test=-1.08D+04 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00126 0.00285 0.00386 0.00836 0.03009 Eigenvalues --- 0.04728 0.05052 0.05201 0.05710 0.05803 Eigenvalues --- 0.05927 0.05957 0.06061 0.06256 0.06644 Eigenvalues --- 0.10863 0.13576 0.15056 0.15175 0.15272 Eigenvalues --- 0.16000 0.16000 0.16000 0.16511 0.19445 Eigenvalues --- 0.20616 0.24732 0.26647 0.28207 0.30041 Eigenvalues --- 0.33199 0.33867 0.34053 0.34422 0.34656 Eigenvalues --- 0.34789 0.34794 0.34794 0.34794 0.35326 Eigenvalues --- 0.36218 0.38633 0.48597 0.70043 2.54596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.78766651D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.24273 0.01540 -0.04008 0.12253 0.65942 Iteration 1 RMS(Cart)= 0.00002855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85241 -0.00001 -0.00001 0.00001 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R7 2.06012 0.00000 0.00000 -0.00001 0.00000 2.06011 R8 2.85241 0.00000 0.00000 0.00000 0.00000 2.85240 R9 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00001 0.00000 0.00001 0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00000 0.00001 0.00000 2.85238 A1 1.92066 0.00000 -0.00001 0.00002 0.00000 1.92067 A2 1.92063 0.00000 0.00002 -0.00002 0.00000 1.92064 A3 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90052 0.00000 -0.00002 0.00001 -0.00002 1.90050 A6 1.90050 0.00001 0.00001 0.00000 0.00001 1.90051 A7 1.92068 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A8 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A9 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A10 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A11 1.90049 0.00001 0.00002 -0.00002 0.00000 1.90049 A12 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A13 1.92065 0.00000 -0.00001 0.00000 -0.00001 1.92065 A14 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A15 1.90049 0.00000 0.00002 -0.00001 0.00001 1.90049 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A18 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90051 A19 1.92065 0.00000 0.00002 -0.00001 0.00000 1.92065 A20 1.92065 0.00000 0.00001 -0.00002 0.00000 1.92065 A21 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A22 1.92066 0.00000 0.00002 -0.00001 0.00000 1.92066 A23 1.90049 0.00000 -0.00002 0.00002 0.00001 1.90050 A24 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90051 A25 1.91061 0.00000 0.00001 0.00001 0.00002 1.91063 A26 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A27 1.91064 0.00000 -0.00002 0.00001 -0.00001 1.91064 A28 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91064 0.00000 0.00000 0.00001 0.00001 1.91064 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 1.04718 0.00000 -0.00001 0.00002 0.00001 1.04719 D2 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D3 -1.04722 0.00000 -0.00001 0.00000 0.00000 -1.04722 D4 3.14159 0.00000 -0.00003 0.00004 0.00001 -3.14159 D5 -1.04721 0.00000 -0.00003 0.00003 0.00001 -1.04721 D6 1.04719 0.00000 -0.00003 0.00002 -0.00001 1.04718 D7 -1.04718 0.00000 -0.00004 0.00004 0.00000 -1.04718 D8 1.04720 0.00000 -0.00003 0.00004 0.00000 1.04720 D9 -3.14158 0.00000 -0.00004 0.00002 -0.00002 3.14159 D10 1.04707 0.00000 0.00003 0.00004 0.00007 1.04714 D11 -1.04730 0.00000 0.00002 0.00004 0.00006 -1.04724 D12 3.14147 0.00000 0.00002 0.00006 0.00008 3.14155 D13 3.14149 0.00000 0.00003 0.00002 0.00005 3.14154 D14 1.04712 0.00000 0.00002 0.00002 0.00004 1.04716 D15 -1.04730 0.00000 0.00002 0.00004 0.00006 -1.04724 D16 -1.04732 0.00000 0.00003 0.00002 0.00006 -1.04726 D17 3.14150 0.00000 0.00002 0.00003 0.00005 3.14155 D18 1.04708 0.00000 0.00002 0.00004 0.00007 1.04715 D19 1.04718 0.00000 -0.00005 0.00000 -0.00004 1.04714 D20 3.14155 0.00000 -0.00003 0.00000 -0.00003 3.14152 D21 -1.04723 0.00000 -0.00003 0.00000 -0.00003 -1.04726 D22 3.14156 0.00000 -0.00005 0.00000 -0.00004 3.14152 D23 -1.04725 0.00000 -0.00003 0.00000 -0.00003 -1.04728 D24 1.04715 0.00000 -0.00003 0.00000 -0.00003 1.04713 D25 -1.04721 0.00000 -0.00005 0.00001 -0.00004 -1.04726 D26 1.04715 0.00000 -0.00003 0.00001 -0.00003 1.04713 D27 3.14156 0.00000 -0.00003 0.00000 -0.00003 3.14153 D28 -1.04714 0.00000 0.00001 -0.00001 0.00000 -1.04714 D29 -3.14153 0.00000 0.00001 -0.00003 -0.00002 -3.14155 D30 1.04725 0.00000 0.00001 -0.00002 -0.00001 1.04724 D31 1.04724 0.00000 0.00001 -0.00001 0.00001 1.04724 D32 -1.04715 0.00000 0.00001 -0.00003 -0.00002 -1.04716 D33 -3.14155 0.00000 0.00001 -0.00002 -0.00001 -3.14156 D34 -3.14154 0.00000 0.00001 0.00000 0.00001 -3.14153 D35 1.04726 0.00000 0.00001 -0.00002 -0.00001 1.04725 D36 -1.04715 0.00000 0.00001 -0.00001 0.00000 -1.04715 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000137 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-7.171192D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958512 -0.415864 -1.089342 2 1 0 -1.939744 0.009203 -0.877299 3 1 0 -0.589012 -0.044384 -2.045338 4 1 0 -1.019193 -1.504151 -1.109563 5 6 0 -0.499547 -0.508083 1.330676 6 1 0 -0.563828 -1.595648 1.291651 7 1 0 0.199074 -0.202765 2.109882 8 1 0 -1.484313 -0.082247 1.523955 9 6 0 1.364066 -0.582036 -0.280878 10 1 0 1.715502 -0.209318 -1.243183 11 1 0 2.048225 -0.276050 0.510802 12 1 0 1.285386 -1.669035 -0.307312 13 6 0 0.093976 1.505973 0.039567 14 1 0 0.455265 1.862524 -0.925214 15 1 0 -0.895412 1.916138 0.242878 16 1 0 0.788006 1.795708 0.828767 17 7 0 -0.000007 0.000006 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090165 0.000000 3 H 1.090163 1.786523 0.000000 4 H 1.090164 1.786506 1.786519 0.000000 5 C 2.464882 2.686430 3.408884 2.686438 0.000000 6 H 2.686410 3.028702 3.680021 2.445722 1.090162 7 H 3.408879 3.680044 4.232259 3.680028 1.090161 8 H 2.686464 2.445771 3.680061 3.028789 1.090165 9 C 2.464873 3.408877 2.686429 2.686436 2.464879 10 H 2.686388 3.680006 2.445698 3.028696 3.408878 11 H 3.408883 4.232268 3.680019 3.680063 2.686479 12 H 2.686464 3.680058 3.028794 2.445787 2.686410 13 C 2.464879 2.686444 2.686430 3.408884 2.464884 14 H 2.686402 3.028722 2.445708 3.680014 3.408882 15 H 2.686453 2.445777 3.028772 3.680053 2.686422 16 H 3.408889 3.680065 3.680026 4.232275 2.686476 17 N 1.509426 2.128928 2.128929 2.128938 1.509427 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786517 1.786513 0.000000 9 C 2.686453 2.686408 3.408882 0.000000 10 H 3.680032 3.680032 4.232259 1.090164 0.000000 11 H 3.028842 2.445769 3.680063 1.090164 1.786511 12 H 2.445743 3.028671 3.680036 1.090163 1.786513 13 C 3.408882 2.686455 2.686419 2.464873 2.686450 14 H 4.232256 3.680062 3.680016 2.686440 2.445778 15 H 3.680016 3.028755 2.445711 3.408876 3.680055 16 H 3.680083 2.445811 3.028768 2.686415 3.028754 17 N 2.128931 2.128923 2.128930 1.509426 2.128923 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 C 2.686403 3.408880 0.000000 14 H 3.028723 3.680056 1.090165 0.000000 15 H 3.680009 4.232263 1.090164 1.786516 0.000000 16 H 2.445697 3.680014 1.090165 1.786513 1.786523 17 N 2.128937 2.128938 1.509416 2.128915 2.128919 16 17 16 H 0.000000 17 N 2.128932 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.277610 -1.410363 -0.460616 2 1 0 -0.684582 -1.377871 -1.471447 3 1 0 0.655040 -1.974748 -0.451244 4 1 0 -0.998053 -1.867845 0.217713 5 6 0 -1.283821 0.793798 -0.008000 6 1 0 -1.996462 0.319179 0.666784 7 1 0 -1.072650 1.809834 0.325958 8 1 0 -1.682942 0.809227 -1.022359 9 6 0 0.564453 -0.029728 1.399592 10 1 0 1.490530 -0.604891 1.394531 11 1 0 0.761358 0.992709 1.722563 12 1 0 -0.162542 -0.497865 2.063506 13 6 0 0.996974 0.646292 -0.930970 14 1 0 1.919709 0.065905 -0.917971 15 1 0 0.580111 0.662857 -1.938149 16 1 0 1.190496 1.663475 -0.589870 17 7 0 0.000001 0.000005 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174563 4.6174454 4.6174329 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0902655410 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885031 0.380239 0.266243 0.035386 Ang= 55.49 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272714 A.U. after 6 cycles NFock= 6 Conv=0.44D-09 -V/T= 2.0102 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 -0.000003744 0.000003002 0.000005067 2 1 0.000003056 -0.000000353 -0.000001986 3 1 0.000000485 0.000000869 0.000000677 4 1 0.000002951 0.000000798 -0.000000633 5 6 0.000001475 0.000005947 -0.000005008 6 1 0.000000929 -0.000000764 -0.000000321 7 1 -0.000004443 0.000002594 0.000002497 8 1 0.000000716 -0.000000807 0.000005277 9 6 -0.000000592 0.000001923 -0.000002792 10 1 0.000001931 0.000001315 0.000001121 11 1 -0.000001564 -0.000001652 0.000002006 12 1 -0.000000026 -0.000002402 0.000002097 13 6 0.000002178 0.000002461 -0.000003776 14 1 -0.000001192 0.000001587 0.000001043 15 1 -0.000000198 0.000000568 -0.000001362 16 1 -0.000002832 -0.000000656 0.000002092 17 7 0.000000869 -0.000014429 -0.000005999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014429 RMS 0.000003215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007549 RMS 0.000001880 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.91D-08 DEPred=-7.17D-10 R= 6.85D+01 Trust test= 6.85D+01 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00115 0.00330 0.00569 0.00665 0.03136 Eigenvalues --- 0.04787 0.04887 0.05119 0.05655 0.05803 Eigenvalues --- 0.05844 0.05930 0.06115 0.06650 0.07595 Eigenvalues --- 0.10247 0.13735 0.14690 0.15338 0.15644 Eigenvalues --- 0.15871 0.16000 0.16000 0.16652 0.19479 Eigenvalues --- 0.20804 0.25564 0.28010 0.29835 0.30889 Eigenvalues --- 0.32437 0.33184 0.33414 0.34619 0.34659 Eigenvalues --- 0.34756 0.34789 0.34794 0.34794 0.34851 Eigenvalues --- 0.37422 0.44325 0.58231 0.73485 1.17387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.24077720D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.73612 -0.11139 0.04890 0.55084 -0.22447 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.85240 -0.00001 0.00000 -0.00001 0.00000 2.85240 R5 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R6 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R7 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R8 2.85240 0.00000 0.00000 0.00000 0.00000 2.85241 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85241 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.85238 0.00000 0.00000 0.00002 0.00002 2.85240 A1 1.92067 0.00000 0.00000 0.00003 0.00003 1.92070 A2 1.92064 0.00000 0.00000 -0.00003 -0.00003 1.92061 A3 1.90050 0.00000 0.00000 0.00000 0.00000 1.90049 A4 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A5 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A6 1.90051 0.00000 -0.00001 0.00003 0.00002 1.90053 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A8 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A9 1.90050 0.00000 0.00002 -0.00002 -0.00001 1.90049 A10 1.92065 -0.00001 0.00000 -0.00002 -0.00002 1.92063 A11 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A12 1.90050 0.00001 -0.00001 0.00005 0.00004 1.90054 A13 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A14 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A15 1.90049 0.00000 -0.00001 0.00000 0.00000 1.90049 A16 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90051 0.00000 0.00000 0.00002 0.00002 1.90054 A19 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A20 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A21 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A22 1.92066 0.00000 0.00000 -0.00003 -0.00003 1.92063 A23 1.90050 0.00000 -0.00001 0.00004 0.00003 1.90053 A24 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A25 1.91063 0.00000 -0.00001 0.00001 0.00001 1.91064 A26 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91062 A29 1.91064 0.00000 -0.00001 -0.00001 -0.00001 1.91063 A30 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 D1 1.04719 0.00000 0.00000 -0.00004 -0.00004 1.04715 D2 3.14157 0.00000 0.00000 -0.00003 -0.00004 3.14154 D3 -1.04722 0.00000 0.00001 -0.00004 -0.00003 -1.04725 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D6 1.04718 0.00000 0.00001 -0.00001 0.00000 1.04718 D7 -1.04718 0.00000 0.00000 -0.00002 -0.00002 -1.04720 D8 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D9 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D10 1.04714 0.00000 -0.00002 0.00010 0.00008 1.04722 D11 -1.04724 0.00000 -0.00001 0.00007 0.00005 -1.04719 D12 3.14155 0.00000 -0.00002 0.00010 0.00007 -3.14156 D13 3.14154 0.00000 -0.00001 0.00007 0.00007 -3.14158 D14 1.04716 0.00000 0.00000 0.00004 0.00004 1.04720 D15 -1.04724 0.00000 -0.00001 0.00007 0.00006 -1.04717 D16 -1.04726 0.00000 -0.00002 0.00007 0.00005 -1.04721 D17 3.14155 0.00000 -0.00001 0.00004 0.00003 3.14158 D18 1.04715 0.00000 -0.00002 0.00007 0.00005 1.04720 D19 1.04714 0.00000 0.00003 0.00000 0.00004 1.04717 D20 3.14152 0.00000 0.00002 0.00003 0.00005 3.14157 D21 -1.04726 0.00000 0.00002 0.00000 0.00003 -1.04723 D22 3.14152 0.00000 0.00003 0.00002 0.00005 3.14157 D23 -1.04728 0.00000 0.00002 0.00004 0.00006 -1.04722 D24 1.04713 0.00000 0.00002 0.00002 0.00004 1.04716 D25 -1.04726 0.00000 0.00003 0.00000 0.00003 -1.04722 D26 1.04713 0.00000 0.00002 0.00002 0.00005 1.04718 D27 3.14153 0.00000 0.00003 0.00000 0.00003 3.14156 D28 -1.04714 0.00000 -0.00001 0.00000 -0.00002 -1.04716 D29 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D30 1.04724 0.00000 -0.00001 0.00001 0.00000 1.04725 D31 1.04724 0.00000 -0.00001 0.00000 -0.00001 1.04723 D32 -1.04716 0.00000 0.00000 -0.00001 -0.00001 -1.04717 D33 -3.14156 0.00000 -0.00001 0.00002 0.00001 -3.14155 D34 -3.14153 0.00000 -0.00002 -0.00001 -0.00003 -3.14156 D35 1.04725 0.00000 -0.00001 -0.00002 -0.00002 1.04722 D36 -1.04715 0.00000 -0.00002 0.00001 -0.00001 -1.04715 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000119 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-4.897408D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958527 -0.415866 -1.089348 2 1 0 -1.939758 0.009180 -0.877276 3 1 0 -0.589026 -0.044378 -2.045339 4 1 0 -1.019221 -1.504148 -1.109592 5 6 0 -0.499548 -0.508078 1.330672 6 1 0 -0.563766 -1.595646 1.291672 7 1 0 0.199052 -0.202702 2.109867 8 1 0 -1.484329 -0.082290 1.523968 9 6 0 1.364067 -0.582047 -0.280876 10 1 0 1.715522 -0.209300 -1.243162 11 1 0 2.048202 -0.276095 0.510836 12 1 0 1.285406 -1.669048 -0.307346 13 6 0 0.093982 1.505970 0.039559 14 1 0 0.455280 1.862539 -0.925209 15 1 0 -0.895391 1.916176 0.242867 16 1 0 0.788001 1.795709 0.828772 17 7 0 -0.000012 -0.000005 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090162 0.000000 3 H 1.090161 1.786538 0.000000 4 H 1.090161 1.786482 1.786509 0.000000 5 C 2.464886 2.686409 3.408882 2.686467 0.000000 6 H 2.686443 3.028721 3.680042 2.445788 1.090160 7 H 3.408871 3.680003 4.232241 3.680063 1.090156 8 H 2.686477 2.445762 3.680075 3.028802 1.090161 9 C 2.464890 3.408885 2.686444 2.686466 2.464878 10 H 2.686422 3.680037 2.445736 3.028744 3.408875 11 H 3.408891 4.232264 3.680039 3.680079 2.686443 12 H 2.686489 3.680074 3.028805 2.445832 2.686451 13 C 2.464885 2.686460 2.686425 3.408896 2.464881 14 H 2.686433 3.028770 2.445731 3.680045 3.408889 15 H 2.686485 2.445824 3.028782 3.680094 2.686451 16 H 3.408901 3.680075 3.680032 4.232299 2.686469 17 N 1.509424 2.128921 2.128920 2.128947 1.509428 6 7 8 9 10 6 H 0.000000 7 H 1.786512 0.000000 8 H 1.786517 1.786491 0.000000 9 C 2.686416 2.686413 3.408897 0.000000 10 H 3.680013 3.680017 4.232279 1.090163 0.000000 11 H 3.028745 2.445739 3.680050 1.090163 1.786518 12 H 2.445748 3.028737 3.680073 1.090165 1.786509 13 C 3.408876 2.686405 2.686467 2.464874 2.686432 14 H 4.232265 3.680022 3.680070 2.686458 2.445776 15 H 3.680062 3.028719 2.445799 3.408896 3.680054 16 H 3.680059 2.445753 3.028805 2.686427 3.028740 17 N 2.128923 2.128912 2.128957 1.509428 2.128921 11 12 13 14 15 11 H 0.000000 12 H 1.786504 0.000000 13 C 2.686416 3.408895 0.000000 14 H 3.028759 3.680078 1.090163 0.000000 15 H 3.680027 4.232309 1.090167 1.786503 0.000000 16 H 2.445723 3.680043 1.090169 1.786511 1.786507 17 N 2.128935 2.128958 1.509424 2.128936 2.128953 16 17 16 H 0.000000 17 N 2.128949 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.358532 -0.549554 0.361618 2 1 0 -1.757548 -1.095322 -0.493587 3 1 0 -1.252639 -1.218762 1.215666 4 1 0 -2.018440 0.279930 0.616428 5 6 0 -0.131539 0.929192 -1.182229 6 1 0 -0.800933 1.747227 -0.915432 7 1 0 0.854131 1.320261 -1.435135 8 1 0 -0.540053 0.371933 -2.025455 9 6 0 0.565061 0.758959 1.176031 10 1 0 0.655984 0.079602 2.023770 11 1 0 1.545328 1.151352 0.904812 12 1 0 -0.109720 1.578339 1.424522 13 6 0 0.925007 -1.138593 -0.355419 14 1 0 1.013144 -1.803248 0.504186 15 1 0 0.508328 -1.679844 -1.205061 16 1 0 1.902491 -0.731465 -0.614726 17 7 0 -0.000007 -0.000004 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174400 4.6174210 4.6174123 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0899042036 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.780324 0.430405 0.123427 0.436592 Ang= 77.42 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274305 A.U. after 6 cycles NFock= 6 Conv=0.63D-09 -V/T= 2.0102 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 -0.000002041 0.000001208 0.000006408 2 1 -0.000001330 0.000004435 -0.000003872 3 1 -0.000001275 0.000003078 -0.000004947 4 1 0.000003544 -0.000003639 0.000001333 5 6 0.000002498 0.000000020 0.000000463 6 1 0.000000983 -0.000000463 -0.000003235 7 1 0.000001960 -0.000003645 0.000006070 8 1 -0.000001024 0.000000900 -0.000002151 9 6 0.000000312 0.000005466 -0.000000030 10 1 -0.000001566 0.000002702 0.000001859 11 1 -0.000002587 0.000003026 -0.000001568 12 1 -0.000006998 0.000001779 0.000001035 13 6 -0.000004994 0.000015363 -0.000001167 14 1 -0.000002972 -0.000003476 -0.000002011 15 1 0.000001390 -0.000005045 0.000001095 16 1 -0.000001202 -0.000004490 0.000000316 17 7 0.000015301 -0.000017218 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017218 RMS 0.000004867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015039 RMS 0.000003348 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.59D-06 DEPred=-4.90D-10 R= 3.25D+03 TightC=F SS= 1.41D+00 RLast= 2.54D-04 DXNew= 8.4090D-02 7.6220D-04 Trust test= 3.25D+03 RLast= 2.54D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00187 0.00289 0.00731 0.01049 0.04384 Eigenvalues --- 0.04941 0.05027 0.05474 0.05627 0.05836 Eigenvalues --- 0.05981 0.06011 0.06323 0.06893 0.07085 Eigenvalues --- 0.12548 0.14423 0.15318 0.15695 0.15778 Eigenvalues --- 0.16000 0.16358 0.16825 0.20413 0.20971 Eigenvalues --- 0.24758 0.24970 0.27542 0.29023 0.31095 Eigenvalues --- 0.33223 0.33815 0.34190 0.34682 0.34759 Eigenvalues --- 0.34793 0.34794 0.34889 0.35423 0.38196 Eigenvalues --- 0.40091 0.44435 0.47134 0.73449 0.95959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.31532358D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.32362 0.30820 0.27076 -0.09668 0.19410 Iteration 1 RMS(Cart)= 0.00002997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 0.00000 -0.00001 0.00000 2.85239 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R7 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R8 2.85241 0.00000 0.00000 0.00000 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85241 -0.00002 0.00000 -0.00001 -0.00001 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R15 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R16 2.85240 0.00000 -0.00001 0.00001 -0.00001 2.85239 A1 1.92070 0.00000 -0.00002 0.00000 -0.00002 1.92068 A2 1.92061 0.00000 0.00002 0.00000 0.00002 1.92063 A3 1.90049 0.00000 0.00000 0.00000 0.00000 1.90050 A4 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A5 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A6 1.90053 -0.00001 -0.00002 0.00001 -0.00001 1.90052 A7 1.92066 0.00000 0.00000 -0.00001 0.00000 1.92066 A8 1.92067 0.00000 -0.00001 0.00000 0.00000 1.92066 A9 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A10 1.92063 0.00000 0.00002 -0.00001 0.00000 1.92063 A11 1.90048 0.00001 0.00001 0.00001 0.00002 1.90050 A12 1.90054 0.00000 -0.00003 0.00001 -0.00002 1.90052 A13 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92066 A14 1.92064 0.00001 0.00001 0.00000 0.00001 1.92065 A15 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A16 1.92064 0.00001 0.00001 -0.00001 0.00001 1.92065 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90054 -0.00001 -0.00001 -0.00001 -0.00002 1.90051 A19 1.92063 0.00000 0.00002 0.00000 0.00001 1.92064 A20 1.92064 0.00001 0.00001 0.00001 0.00001 1.92066 A21 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A22 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A23 1.90053 0.00000 -0.00003 0.00001 -0.00002 1.90051 A24 1.90052 0.00000 -0.00001 -0.00001 -0.00001 1.90051 A25 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91063 A26 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A28 1.91062 0.00000 0.00001 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A30 1.91062 0.00000 0.00001 0.00000 0.00001 1.91064 D1 1.04715 0.00000 0.00003 0.00000 0.00003 1.04718 D2 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D3 -1.04725 0.00000 0.00003 0.00001 0.00004 -1.04721 D4 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D5 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D6 1.04718 0.00000 0.00001 0.00001 0.00002 1.04720 D7 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D8 1.04719 0.00000 0.00000 0.00000 0.00001 1.04720 D9 3.14158 0.00000 0.00001 0.00001 0.00001 -3.14159 D10 1.04722 0.00000 -0.00008 0.00001 -0.00006 1.04715 D11 -1.04719 0.00000 -0.00006 -0.00001 -0.00006 -1.04725 D12 -3.14156 0.00000 -0.00008 0.00000 -0.00008 3.14154 D13 -3.14158 0.00000 -0.00006 0.00000 -0.00006 3.14155 D14 1.04720 0.00000 -0.00004 -0.00001 -0.00005 1.04715 D15 -1.04717 0.00000 -0.00006 -0.00001 -0.00007 -1.04724 D16 -1.04721 0.00000 -0.00005 0.00001 -0.00005 -1.04726 D17 3.14158 0.00000 -0.00004 -0.00001 -0.00005 3.14153 D18 1.04720 0.00000 -0.00006 -0.00001 -0.00006 1.04713 D19 1.04717 0.00000 -0.00001 0.00001 0.00000 1.04717 D20 3.14157 0.00000 -0.00002 0.00002 0.00000 3.14157 D21 -1.04723 0.00000 -0.00001 0.00001 0.00001 -1.04723 D22 3.14157 0.00000 -0.00002 0.00002 0.00000 3.14157 D23 -1.04722 0.00000 -0.00003 0.00003 0.00000 -1.04722 D24 1.04716 0.00000 -0.00002 0.00002 0.00001 1.04717 D25 -1.04722 0.00000 -0.00001 0.00001 0.00000 -1.04722 D26 1.04718 0.00000 -0.00002 0.00002 0.00000 1.04717 D27 3.14156 0.00000 -0.00001 0.00001 0.00001 3.14157 D28 -1.04716 0.00000 0.00000 0.00003 0.00004 -1.04712 D29 -3.14156 0.00000 0.00001 0.00003 0.00005 -3.14152 D30 1.04725 0.00000 -0.00001 0.00004 0.00003 1.04728 D31 1.04723 0.00000 0.00000 0.00004 0.00004 1.04727 D32 -1.04717 0.00000 0.00001 0.00004 0.00005 -1.04713 D33 -3.14155 0.00000 -0.00001 0.00004 0.00003 -3.14152 D34 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14153 D35 1.04722 0.00000 0.00001 0.00003 0.00004 1.04726 D36 -1.04715 0.00000 0.00000 0.00003 0.00003 -1.04712 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000105 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-1.073671D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958515 -0.415865 -1.089343 2 1 0 -1.939743 0.009205 -0.877293 3 1 0 -0.589008 -0.044387 -2.045337 4 1 0 -1.019207 -1.504149 -1.109573 5 6 0 -0.499543 -0.508076 1.330672 6 1 0 -0.563822 -1.595641 1.291650 7 1 0 0.199075 -0.202757 2.109879 8 1 0 -1.484305 -0.082241 1.523971 9 6 0 1.364072 -0.582041 -0.280873 10 1 0 1.715536 -0.209301 -1.243159 11 1 0 2.048209 -0.276089 0.510838 12 1 0 1.285390 -1.669041 -0.307337 13 6 0 0.093970 1.505971 0.039554 14 1 0 0.455226 1.862541 -0.925231 15 1 0 -0.895410 1.916139 0.242898 16 1 0 0.788009 1.795707 0.828746 17 7 0 -0.000003 -0.000002 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090163 1.786529 0.000000 4 H 1.090163 1.786500 1.786514 0.000000 5 C 2.464880 2.686422 3.408878 2.686448 0.000000 6 H 2.686408 3.028697 3.680015 2.445735 1.090162 7 H 3.408879 3.680036 4.232255 3.680041 1.090161 8 H 2.686479 2.445783 3.680075 3.028810 1.090164 9 C 2.464883 3.408883 2.686434 2.686456 2.464875 10 H 2.686424 3.680036 2.445733 3.028744 3.408877 11 H 3.408886 4.232264 3.680031 3.680068 2.686444 12 H 2.686465 3.680060 3.028781 2.445800 2.686428 13 C 2.464871 2.686429 2.686418 3.408882 2.464879 14 H 2.686397 3.028700 2.445697 3.680018 3.408886 15 H 2.686465 2.445783 3.028789 3.680064 2.686407 16 H 3.408880 3.680053 3.680011 4.232276 2.686473 17 N 1.509422 2.128924 2.128919 2.128939 1.509426 6 7 8 9 10 6 H 0.000000 7 H 1.786515 0.000000 8 H 1.786517 1.786499 0.000000 9 C 2.686446 2.686405 3.408887 0.000000 10 H 3.680036 3.680022 4.232272 1.090163 0.000000 11 H 3.028794 2.445732 3.680036 1.090164 1.786515 12 H 2.445758 3.028696 3.680059 1.090165 1.786512 13 C 3.408876 2.686456 2.686421 2.464879 2.686446 14 H 4.232262 3.680076 3.680019 2.686481 2.445811 15 H 3.680005 3.028736 2.445704 3.408886 3.680068 16 H 3.680078 2.445814 3.028768 2.686408 3.028722 17 N 2.128924 2.128928 2.128944 1.509424 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 C 2.686428 3.408888 0.000000 14 H 3.028799 3.680086 1.090164 0.000000 15 H 3.680020 4.232276 1.090164 1.786509 0.000000 16 H 2.445712 3.680020 1.090166 1.786518 1.786511 17 N 2.128932 2.128939 1.509421 2.128932 2.128932 16 17 16 H 0.000000 17 N 2.128934 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.888300 0.019605 1.220205 2 1 0 -1.682384 0.750638 1.066979 3 1 0 -1.316320 -0.973061 1.361163 4 1 0 -0.289341 0.295006 2.088455 5 6 0 0.600065 1.369379 -0.207561 6 1 0 1.187448 1.634315 0.671781 7 1 0 1.239269 1.344527 -1.090313 8 1 0 -0.205569 2.089927 -0.349769 9 6 0 1.105144 -1.008802 0.198338 10 1 0 0.661650 -1.993479 0.347265 11 1 0 1.740380 -1.015201 -0.687602 12 1 0 1.688676 -0.725416 1.074490 13 6 0 -0.816908 -0.380182 -1.210980 14 1 0 -1.245555 -1.369709 -1.051117 15 1 0 -1.611519 0.353977 -1.345383 16 1 0 -0.166734 -0.391511 -2.085970 17 7 0 -0.000001 -0.000003 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174578 4.6174386 4.6174319 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0902344892 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.720826 -0.380072 -0.365097 0.450177 Ang= -87.75 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272938 A.U. after 6 cycles NFock= 6 Conv=0.47D-09 -V/T= 2.0102 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 0.000007806 0.000000923 0.000002185 2 1 -0.000004323 0.000002727 -0.000003760 3 1 -0.000001611 0.000001371 -0.000002524 4 1 0.000002005 -0.000002261 0.000002093 5 6 0.000000816 0.000003567 -0.000001961 6 1 -0.000000078 -0.000001413 0.000000419 7 1 0.000001491 0.000000355 0.000000463 8 1 0.000000036 -0.000000654 -0.000001662 9 6 -0.000001198 -0.000004470 -0.000002949 10 1 -0.000000601 0.000001073 -0.000000597 11 1 0.000003341 0.000002680 -0.000001235 12 1 -0.000004261 0.000003101 0.000000764 13 6 -0.000002483 0.000009153 0.000003000 14 1 0.000002268 -0.000001288 0.000000691 15 1 0.000001240 -0.000005860 -0.000000478 16 1 -0.000000167 -0.000000300 -0.000000249 17 7 -0.000004281 -0.000008702 0.000005801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009153 RMS 0.000003152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006898 RMS 0.000002354 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 1.37D-06 DEPred=-1.07D-09 R=-1.27D+03 Trust test=-1.27D+03 RLast= 2.35D-04 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00202 0.00560 0.00820 0.01138 0.03877 Eigenvalues --- 0.04609 0.05176 0.05540 0.05783 0.05873 Eigenvalues --- 0.05971 0.06136 0.06344 0.06952 0.07787 Eigenvalues --- 0.11758 0.13472 0.15130 0.15453 0.15882 Eigenvalues --- 0.15988 0.16731 0.17511 0.20611 0.21987 Eigenvalues --- 0.24241 0.26737 0.29181 0.30788 0.31325 Eigenvalues --- 0.33565 0.33842 0.34351 0.34722 0.34755 Eigenvalues --- 0.34786 0.34793 0.35100 0.37274 0.37772 Eigenvalues --- 0.43327 0.47864 0.62886 0.79935 1.13386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-9.28152854D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.29056 0.08060 0.48616 0.12704 0.01563 Iteration 1 RMS(Cart)= 0.00002104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 -0.00001 0.00000 0.00000 2.85239 A1 1.92068 0.00000 -0.00001 0.00000 -0.00001 1.92067 A2 1.92063 0.00000 0.00000 0.00000 0.00001 1.92064 A3 1.90050 0.00001 0.00000 0.00001 0.00001 1.90051 A4 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A6 1.90052 -0.00001 -0.00001 0.00000 -0.00001 1.90051 A7 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A10 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92064 A11 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A12 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A13 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A14 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A15 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A16 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A17 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A18 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90051 A19 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A20 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A21 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90050 A22 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A23 1.90051 -0.00001 -0.00001 -0.00001 -0.00002 1.90049 A24 1.90051 0.00000 0.00000 -0.00001 0.00000 1.90051 A25 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A26 1.91064 -0.00001 -0.00001 0.00000 -0.00001 1.91063 A27 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A30 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 D1 1.04718 0.00000 0.00000 0.00001 0.00002 1.04719 D2 3.14157 0.00000 0.00000 0.00002 0.00001 3.14159 D3 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04720 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D6 1.04720 0.00000 -0.00001 0.00001 0.00000 1.04720 D7 -1.04719 0.00000 0.00001 0.00000 0.00001 -1.04719 D8 1.04720 0.00000 0.00000 0.00000 0.00001 1.04720 D9 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14158 D10 1.04715 0.00000 -0.00001 0.00001 0.00000 1.04715 D11 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D12 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D13 3.14155 0.00000 -0.00001 0.00001 0.00000 3.14155 D14 1.04715 0.00000 0.00000 0.00000 0.00001 1.04716 D15 -1.04724 0.00000 0.00000 0.00000 0.00000 -1.04724 D16 -1.04726 0.00000 -0.00001 0.00001 0.00000 -1.04725 D17 3.14153 0.00000 0.00001 0.00000 0.00001 3.14154 D18 1.04713 0.00000 0.00000 0.00000 0.00001 1.04714 D19 1.04717 0.00000 -0.00001 -0.00003 -0.00005 1.04712 D20 3.14157 0.00000 -0.00002 -0.00002 -0.00004 3.14152 D21 -1.04723 0.00000 -0.00002 -0.00002 -0.00004 -1.04727 D22 3.14157 0.00000 -0.00002 -0.00002 -0.00005 3.14152 D23 -1.04722 0.00000 -0.00003 -0.00001 -0.00004 -1.04727 D24 1.04717 0.00000 -0.00003 -0.00002 -0.00004 1.04713 D25 -1.04722 0.00000 -0.00001 -0.00003 -0.00004 -1.04727 D26 1.04717 0.00000 -0.00002 -0.00002 -0.00004 1.04713 D27 3.14157 0.00000 -0.00002 -0.00002 -0.00004 3.14153 D28 -1.04712 0.00000 -0.00002 -0.00001 -0.00003 -1.04715 D29 -3.14152 0.00000 -0.00002 -0.00001 -0.00003 -3.14155 D30 1.04728 0.00000 -0.00003 -0.00001 -0.00004 1.04724 D31 1.04727 0.00000 -0.00002 -0.00001 -0.00003 1.04724 D32 -1.04713 0.00000 -0.00002 -0.00001 -0.00003 -1.04716 D33 -3.14152 0.00000 -0.00003 -0.00001 -0.00004 -3.14155 D34 -3.14153 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D35 1.04726 0.00000 -0.00001 -0.00002 -0.00003 1.04723 D36 -1.04712 0.00000 -0.00002 -0.00002 -0.00004 -1.04716 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000066 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-6.110199D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958511 -0.415858 -1.089342 2 1 0 -1.939741 0.009219 -0.877308 3 1 0 -0.588995 -0.044379 -2.045333 4 1 0 -1.019202 -1.504143 -1.109568 5 6 0 -0.499539 -0.508077 1.330675 6 1 0 -0.563815 -1.595643 1.291648 7 1 0 0.199079 -0.202759 2.109885 8 1 0 -1.484305 -0.082246 1.523974 9 6 0 1.364068 -0.582042 -0.280879 10 1 0 1.715511 -0.209336 -1.243186 11 1 0 2.048226 -0.276061 0.510803 12 1 0 1.285380 -1.669041 -0.307304 13 6 0 0.093968 1.505972 0.039561 14 1 0 0.455251 1.862537 -0.925215 15 1 0 -0.895423 1.916123 0.242876 16 1 0 0.787985 1.795706 0.828772 17 7 0 -0.000004 0.000000 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090164 1.786525 0.000000 4 H 1.090164 1.786506 1.786518 0.000000 5 C 2.464882 2.686441 3.408878 2.686445 0.000000 6 H 2.686408 3.028716 3.680013 2.445728 1.090162 7 H 3.408882 3.680055 4.232254 3.680039 1.090162 8 H 2.686480 2.445801 3.680077 3.028804 1.090165 9 C 2.464873 3.408881 2.686416 2.686442 2.464875 10 H 2.686394 3.680014 2.445689 3.028702 3.408879 11 H 3.408882 4.232272 3.680006 3.680069 2.686472 12 H 2.686466 3.680064 3.028787 2.445796 2.686401 13 C 2.464866 2.686427 2.686412 3.408877 2.464877 14 H 2.686400 3.028708 2.445698 3.680018 3.408882 15 H 2.686433 2.445751 3.028757 3.680034 2.686406 16 H 3.408874 3.680046 3.680009 4.232268 2.686455 17 N 1.509420 2.128930 2.128916 2.128935 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786518 1.786503 0.000000 9 C 2.686440 2.686412 3.408888 0.000000 10 H 3.680021 3.680040 4.232275 1.090164 0.000000 11 H 3.028824 2.445768 3.680062 1.090165 1.786514 12 H 2.445723 3.028669 3.680034 1.090164 1.786512 13 C 3.408873 2.686457 2.686422 2.464881 2.686471 14 H 4.232255 3.680068 3.680025 2.686462 2.445816 15 H 3.679998 3.028748 2.445705 3.408877 3.680072 16 H 3.680063 2.445797 3.028747 2.686425 3.028780 17 N 2.128921 2.128930 2.128943 1.509423 2.128928 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 C 2.686417 3.408884 0.000000 14 H 3.028749 3.680077 1.090163 0.000000 15 H 3.680017 4.232257 1.090163 1.786513 0.000000 16 H 2.445716 3.680019 1.090165 1.786519 1.786515 17 N 2.128937 2.128931 1.509419 2.128927 2.128918 16 17 16 H 0.000000 17 N 2.128930 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.889995 -0.379947 1.158403 2 1 0 -1.383235 0.516961 1.533543 3 1 0 -1.633424 -1.097941 0.811623 4 1 0 -0.277662 -0.825396 1.942674 5 6 0 1.035266 0.994690 0.466026 6 1 0 1.632632 0.538573 1.255688 7 1 0 1.672314 1.262316 -0.377182 8 1 0 0.527104 1.880963 0.846487 9 6 0 0.690061 -1.233408 -0.529978 10 1 0 -0.065641 -1.944807 -0.863569 11 1 0 1.329713 -0.948477 -1.365513 12 1 0 1.290197 -1.672199 0.267366 13 6 0 -0.835333 0.618666 -1.094451 14 1 0 -1.579229 -0.107056 -1.423695 15 1 0 -1.328958 1.507845 -0.701832 16 1 0 -0.183806 0.889215 -1.925580 17 7 0 -0.000001 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174671 4.6174569 4.6174303 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0903899105 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.942558 -0.285991 -0.025197 0.170760 Ang= -39.03 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273952 A.U. after 6 cycles NFock= 6 Conv=0.39D-09 -V/T= 2.0102 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 0.000000167 0.000002112 -0.000001039 2 1 0.000000026 0.000002410 -0.000004626 3 1 0.000000038 0.000002345 -0.000000642 4 1 0.000000134 0.000000453 0.000000409 5 6 -0.000000705 -0.000007628 0.000000998 6 1 -0.000001885 0.000001231 0.000000021 7 1 0.000003929 -0.000003434 -0.000000704 8 1 -0.000003365 -0.000000360 -0.000007570 9 6 0.000001887 0.000001489 -0.000001358 10 1 0.000000524 -0.000002342 -0.000000230 11 1 0.000000009 0.000001329 0.000002942 12 1 0.000000489 -0.000000866 -0.000000855 13 6 -0.000002546 0.000003959 0.000004298 14 1 0.000000171 -0.000003243 0.000000291 15 1 0.000001447 -0.000001078 0.000000356 16 1 -0.000001675 -0.000004952 0.000001808 17 7 0.000001354 0.000008575 0.000005900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008575 RMS 0.000002874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008446 RMS 0.000002119 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.01D-06 DEPred=-6.11D-10 R= 1.66D+03 TightC=F SS= 1.41D+00 RLast= 1.65D-04 DXNew= 8.4090D-02 4.9569D-04 Trust test= 1.66D+03 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00178 0.00210 0.00756 0.01114 0.02866 Eigenvalues --- 0.04572 0.05263 0.05453 0.05718 0.05942 Eigenvalues --- 0.05971 0.06006 0.06639 0.07014 0.08101 Eigenvalues --- 0.09976 0.13135 0.15049 0.15240 0.15534 Eigenvalues --- 0.16056 0.16838 0.17593 0.21026 0.23893 Eigenvalues --- 0.25893 0.27903 0.29695 0.31204 0.32840 Eigenvalues --- 0.33670 0.34195 0.34498 0.34722 0.34739 Eigenvalues --- 0.34794 0.34925 0.36234 0.36651 0.48083 Eigenvalues --- 0.49458 0.52425 0.67328 1.12363 2.16730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.17861368D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22025 -0.08629 0.14675 0.74250 -0.02321 Iteration 1 RMS(Cart)= 0.00003444 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85239 0.00000 0.00001 -0.00002 -0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85240 0.00000 0.00000 -0.00001 -0.00001 2.85239 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 -0.00001 0.00000 0.00000 0.00000 2.85239 A1 1.92067 0.00000 0.00000 -0.00001 0.00000 1.92066 A2 1.92064 0.00000 0.00000 0.00000 0.00000 1.92063 A3 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90048 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90049 0.00000 0.00001 -0.00002 -0.00001 1.90048 A10 1.92064 0.00001 0.00001 -0.00001 0.00001 1.92064 A11 1.90050 0.00000 -0.00001 0.00002 0.00000 1.90051 A12 1.90052 -0.00001 -0.00001 0.00002 0.00001 1.90053 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A15 1.90050 0.00000 -0.00001 0.00003 0.00002 1.90052 A16 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A20 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92067 A21 1.90050 -0.00001 -0.00001 0.00001 0.00000 1.90051 A22 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A23 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A24 1.90051 0.00000 0.00001 -0.00002 -0.00001 1.90050 A25 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 A26 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 A27 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 A28 1.91063 0.00000 0.00000 0.00000 -0.00001 1.91062 A29 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A30 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 D1 1.04719 0.00000 -0.00001 0.00007 0.00007 1.04726 D2 3.14159 0.00000 -0.00001 0.00008 0.00007 -3.14153 D3 -1.04720 0.00000 -0.00002 0.00009 0.00007 -1.04713 D4 -3.14159 0.00000 0.00000 0.00007 0.00006 -3.14152 D5 -1.04720 0.00000 -0.00001 0.00008 0.00007 -1.04713 D6 1.04720 0.00000 -0.00002 0.00008 0.00007 1.04727 D7 -1.04719 0.00000 0.00000 0.00006 0.00006 -1.04712 D8 1.04720 0.00000 0.00000 0.00007 0.00007 1.04727 D9 -3.14158 0.00000 -0.00001 0.00008 0.00007 -3.14152 D10 1.04715 0.00000 0.00000 0.00004 0.00004 1.04719 D11 -1.04724 0.00000 0.00001 0.00002 0.00003 -1.04721 D12 3.14154 0.00000 0.00002 0.00001 0.00003 3.14157 D13 3.14155 0.00000 0.00000 0.00002 0.00002 3.14158 D14 1.04716 0.00000 0.00001 0.00000 0.00001 1.04717 D15 -1.04724 0.00000 0.00002 0.00000 0.00002 -1.04723 D16 -1.04725 0.00000 0.00000 0.00004 0.00004 -1.04721 D17 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D18 1.04714 0.00000 0.00002 0.00001 0.00003 1.04717 D19 1.04712 0.00000 0.00001 -0.00006 -0.00005 1.04707 D20 3.14152 0.00000 0.00000 -0.00005 -0.00005 3.14148 D21 -1.04727 0.00000 0.00001 -0.00005 -0.00005 -1.04731 D22 3.14152 0.00000 0.00000 -0.00004 -0.00004 3.14148 D23 -1.04727 0.00000 -0.00001 -0.00003 -0.00003 -1.04730 D24 1.04713 0.00000 0.00000 -0.00003 -0.00004 1.04709 D25 -1.04727 0.00000 0.00001 -0.00006 -0.00005 -1.04732 D26 1.04713 0.00000 0.00000 -0.00004 -0.00004 1.04709 D27 3.14153 0.00000 0.00000 -0.00005 -0.00005 3.14148 D28 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D29 -3.14155 0.00000 -0.00001 -0.00003 -0.00004 -3.14158 D30 1.04724 0.00000 -0.00001 -0.00002 -0.00003 1.04721 D31 1.04724 0.00000 0.00000 -0.00003 -0.00004 1.04720 D32 -1.04716 0.00000 -0.00001 -0.00003 -0.00004 -1.04719 D33 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D34 -3.14155 0.00000 0.00001 -0.00006 -0.00005 3.14159 D35 1.04723 0.00000 0.00001 -0.00005 -0.00004 1.04719 D36 -1.04716 0.00000 0.00001 -0.00004 -0.00004 -1.04720 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000127 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-4.816526D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958518 -0.415844 -1.089337 2 1 0 -1.939733 0.009286 -0.877339 3 1 0 -0.588967 -0.044412 -2.045334 4 1 0 -1.019263 -1.504127 -1.109527 5 6 0 -0.499530 -0.508083 1.330669 6 1 0 -0.563769 -1.595651 1.291635 7 1 0 0.199081 -0.202754 2.109882 8 1 0 -1.484311 -0.082287 1.523970 9 6 0 1.364067 -0.582038 -0.280884 10 1 0 1.715504 -0.209376 -1.243211 11 1 0 2.048236 -0.276026 0.510780 12 1 0 1.285395 -1.669040 -0.307267 13 6 0 0.093961 1.505971 0.039564 14 1 0 0.455272 1.862541 -0.925198 15 1 0 -0.895435 1.916119 0.242852 16 1 0 0.787950 1.795696 0.828804 17 7 0 -0.000006 -0.000001 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090166 1.786523 0.000000 4 H 1.090164 1.786504 1.786521 0.000000 5 C 2.464875 2.686476 3.408869 2.686407 0.000000 6 H 2.686410 3.028786 3.679992 2.445696 1.090162 7 H 3.408877 3.680078 4.232247 3.680018 1.090163 8 H 2.686465 2.445829 3.680083 3.028731 1.090166 9 C 2.464877 3.408888 2.686386 2.686477 2.464866 10 H 2.686392 3.680004 2.445650 3.028729 3.408880 11 H 3.408885 4.232277 3.679974 3.680106 2.686481 12 H 2.686499 3.680110 3.028783 2.445867 2.686375 13 C 2.464853 2.686389 2.686425 3.408866 2.464873 14 H 2.686408 3.028679 2.445734 3.680039 3.408877 15 H 2.686402 2.445689 3.028762 3.679993 2.686419 16 H 3.408859 3.680005 3.680023 4.232255 2.686424 17 N 1.509413 2.128932 2.128907 2.128928 1.509420 6 7 8 9 10 6 H 0.000000 7 H 1.786513 0.000000 8 H 1.786519 1.786508 0.000000 9 C 2.686406 2.686412 3.408887 0.000000 10 H 3.679985 3.680057 4.232288 1.090164 0.000000 11 H 3.028814 2.445786 3.680078 1.090166 1.786516 12 H 2.445666 3.028644 3.680012 1.090164 1.786506 13 C 3.408863 2.686449 2.686441 2.464881 2.686509 14 H 4.232244 3.680053 3.680049 2.686451 2.445845 15 H 3.680010 3.028760 2.445744 3.408877 3.680097 16 H 3.680026 2.445758 3.028736 2.686436 3.028848 17 N 2.128907 2.128930 2.128947 1.509423 2.128941 11 12 13 14 15 11 H 0.000000 12 H 1.786509 0.000000 13 C 2.686401 3.408885 0.000000 14 H 3.028702 3.680083 1.090162 0.000000 15 H 3.680012 4.232259 1.090162 1.786510 0.000000 16 H 2.445709 3.680014 1.090165 1.786523 1.786512 17 N 2.128939 2.128934 1.509420 2.128929 2.128917 16 17 16 H 0.000000 17 N 2.128924 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.838458 -0.478570 1.160299 2 1 0 -1.655369 0.225527 1.319565 3 1 0 -1.236550 -1.465706 0.924612 4 1 0 -0.211647 -0.531260 2.050686 5 6 0 0.558327 1.367040 0.312761 6 1 0 1.174316 1.299939 1.209705 7 1 0 1.161715 1.703284 -0.530636 8 1 0 -0.269360 2.056886 0.478623 9 6 0 1.136024 -0.966378 -0.232211 10 1 0 0.722564 -1.949733 -0.456979 11 1 0 1.734852 -0.612076 -1.071460 12 1 0 1.747616 -1.015261 0.668913 13 6 0 -0.855896 0.077909 -1.240853 14 1 0 -1.253933 -0.913508 -1.457906 15 1 0 -1.672617 0.777734 -1.062905 16 1 0 -0.241556 0.424174 -2.072205 17 7 0 -0.000001 -0.000001 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175026 4.6174593 4.6174325 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906404695 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977630 0.094333 0.045779 -0.182334 Ang= 24.28 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271943 A.U. after 6 cycles NFock= 6 Conv=0.41D-09 -V/T= 2.0102 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 -0.000009941 -0.000001272 -0.000000714 2 1 0.000000362 0.000000715 -0.000001564 3 1 -0.000003985 -0.000000133 -0.000002940 4 1 0.000000762 -0.000003158 -0.000003212 5 6 -0.000003392 -0.000000599 0.000002900 6 1 -0.000001918 -0.000000991 0.000002983 7 1 0.000002630 -0.000000373 0.000001434 8 1 0.000001888 -0.000002106 -0.000002187 9 6 -0.000005765 0.000000299 -0.000001421 10 1 -0.000005314 0.000005123 0.000001751 11 1 -0.000003701 0.000001570 -0.000000610 12 1 -0.000004261 0.000000229 -0.000001798 13 6 0.000003923 -0.000006139 0.000004100 14 1 0.000001040 0.000001177 -0.000000421 15 1 -0.000002425 0.000006516 -0.000001158 16 1 -0.000001136 -0.000000208 -0.000002562 17 7 0.000031232 -0.000000649 0.000005420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031232 RMS 0.000005371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019605 RMS 0.000003761 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 2.01D-06 DEPred=-4.82D-10 R=-4.17D+03 Trust test=-4.17D+03 RLast= 2.82D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00089 0.00530 0.00969 0.01287 0.03398 Eigenvalues --- 0.04924 0.05320 0.05829 0.05851 0.05913 Eigenvalues --- 0.06160 0.06337 0.06842 0.07192 0.08611 Eigenvalues --- 0.13475 0.13629 0.15301 0.15628 0.16031 Eigenvalues --- 0.17136 0.18227 0.19546 0.21159 0.24598 Eigenvalues --- 0.26364 0.27213 0.30184 0.31262 0.33119 Eigenvalues --- 0.34014 0.34470 0.34658 0.34783 0.34896 Eigenvalues --- 0.34942 0.35217 0.37253 0.38877 0.41041 Eigenvalues --- 0.50067 0.58110 0.82281 1.09636 1.62549 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.23310540D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.24709 0.32847 -0.15695 0.09869 0.48270 Iteration 1 RMS(Cart)= 0.00002525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R2 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85238 0.00002 0.00002 0.00000 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85239 0.00001 0.00001 0.00000 0.00001 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85240 -0.00002 0.00000 -0.00001 0.00000 2.85239 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 0.00000 -0.00001 2.85238 A1 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92066 A2 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A3 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90051 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90048 0.00001 0.00001 0.00000 0.00001 1.90049 A6 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A7 1.92066 0.00000 0.00001 0.00000 0.00000 1.92066 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90048 0.00001 0.00001 0.00000 0.00002 1.90049 A10 1.92064 0.00000 0.00000 0.00000 0.00001 1.92065 A11 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A12 1.90053 0.00000 -0.00002 0.00000 -0.00002 1.90051 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92064 0.00001 0.00001 0.00000 0.00000 1.92064 A15 1.90052 -0.00001 -0.00002 0.00001 -0.00001 1.90051 A16 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A17 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A20 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92066 A21 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A22 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A23 1.90049 0.00001 0.00000 0.00000 0.00000 1.90049 A24 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A25 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 A26 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A27 1.91062 0.00000 0.00001 -0.00001 0.00001 1.91063 A28 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 A30 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04726 0.00000 -0.00005 0.00001 -0.00004 1.04722 D2 -3.14153 0.00000 -0.00006 0.00001 -0.00004 -3.14158 D3 -1.04713 0.00000 -0.00006 0.00002 -0.00005 -1.04718 D4 -3.14152 0.00000 -0.00005 0.00001 -0.00004 -3.14157 D5 -1.04713 0.00000 -0.00006 0.00001 -0.00005 -1.04718 D6 1.04727 0.00000 -0.00006 0.00001 -0.00005 1.04722 D7 -1.04712 0.00000 -0.00005 0.00001 -0.00004 -1.04716 D8 1.04727 0.00000 -0.00005 0.00001 -0.00005 1.04722 D9 -3.14152 0.00000 -0.00006 0.00001 -0.00005 -3.14157 D10 1.04719 0.00000 -0.00003 0.00001 -0.00002 1.04717 D11 -1.04721 0.00000 -0.00001 0.00001 0.00000 -1.04722 D12 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D13 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D14 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D15 -1.04723 0.00000 0.00000 0.00000 0.00000 -1.04723 D16 -1.04721 0.00000 -0.00003 0.00002 -0.00001 -1.04722 D17 3.14157 0.00000 -0.00001 0.00002 0.00000 3.14157 D18 1.04717 0.00000 -0.00001 0.00001 0.00000 1.04717 D19 1.04707 0.00000 0.00004 0.00001 0.00005 1.04712 D20 3.14148 0.00000 0.00003 0.00001 0.00004 3.14152 D21 -1.04731 0.00000 0.00004 0.00001 0.00005 -1.04727 D22 3.14148 0.00000 0.00003 0.00001 0.00004 3.14152 D23 -1.04730 0.00000 0.00002 0.00001 0.00003 -1.04727 D24 1.04709 0.00000 0.00002 0.00001 0.00004 1.04713 D25 -1.04732 0.00000 0.00004 0.00001 0.00005 -1.04727 D26 1.04709 0.00000 0.00003 0.00001 0.00004 1.04713 D27 3.14148 0.00000 0.00003 0.00001 0.00005 3.14153 D28 -1.04719 0.00000 0.00003 -0.00003 -0.00001 -1.04719 D29 -3.14158 0.00000 0.00002 -0.00003 -0.00001 -3.14159 D30 1.04721 0.00000 0.00002 -0.00003 -0.00002 1.04720 D31 1.04720 0.00000 0.00002 -0.00003 -0.00001 1.04719 D32 -1.04719 0.00000 0.00002 -0.00003 -0.00001 -1.04720 D33 -3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14159 D34 3.14159 0.00000 0.00004 -0.00004 0.00000 3.14159 D35 1.04719 0.00000 0.00003 -0.00003 0.00000 1.04719 D36 -1.04720 0.00000 0.00003 -0.00003 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000020 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000086 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-6.360725D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958517 -0.415853 -1.089334 2 1 0 -1.939743 0.009241 -0.877312 3 1 0 -0.589001 -0.044391 -2.045333 4 1 0 -1.019222 -1.504139 -1.109544 5 6 0 -0.499534 -0.508081 1.330676 6 1 0 -0.563789 -1.595648 1.291653 7 1 0 0.199078 -0.202750 2.109888 8 1 0 -1.484313 -0.082271 1.523959 9 6 0 1.364065 -0.582038 -0.280884 10 1 0 1.715507 -0.209334 -1.243193 11 1 0 2.048228 -0.276054 0.510796 12 1 0 1.285382 -1.669037 -0.307312 13 6 0 0.093970 1.505972 0.039563 14 1 0 0.455292 1.862525 -0.925202 15 1 0 -0.895428 1.916127 0.242836 16 1 0 0.787959 1.795700 0.828799 17 7 0 -0.000003 0.000004 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090166 0.000000 3 H 1.090165 1.786520 0.000000 4 H 1.090165 1.786508 1.786521 0.000000 5 C 2.464877 2.686454 3.408877 2.686425 0.000000 6 H 2.686415 3.028750 3.680015 2.445719 1.090162 7 H 3.408880 3.680062 4.232257 3.680028 1.090164 8 H 2.686454 2.445791 3.680062 3.028755 1.090166 9 C 2.464873 3.408883 2.686412 2.686449 2.464872 10 H 2.686397 3.680013 2.445688 3.028716 3.408879 11 H 3.408882 4.232275 3.680005 3.680074 2.686472 12 H 2.686469 3.680075 3.028779 2.445806 2.686401 13 C 2.464863 2.686420 2.686422 3.408872 2.464878 14 H 2.686411 3.028721 2.445724 3.680027 3.408878 15 H 2.686408 2.445719 3.028736 3.680010 2.686430 16 H 3.408868 3.680029 3.680025 4.232259 2.686433 17 N 1.509420 2.128935 2.128921 2.128933 1.509424 6 7 8 9 10 6 H 0.000000 7 H 1.786516 0.000000 8 H 1.786516 1.786514 0.000000 9 C 2.686429 2.686419 3.408883 0.000000 10 H 3.680014 3.680048 4.232271 1.090164 0.000000 11 H 3.028812 2.445777 3.680068 1.090166 1.786513 12 H 2.445713 3.028682 3.680026 1.090164 1.786508 13 C 3.408874 2.686451 2.686433 2.464876 2.686470 14 H 4.232249 3.680051 3.680039 2.686429 2.445784 15 H 3.680022 3.028772 2.445742 3.408873 3.680061 16 H 3.680040 2.445766 3.028736 2.686434 3.028804 17 N 2.128922 2.128929 2.128937 1.509422 2.128930 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686411 3.408881 0.000000 14 H 3.028705 3.680050 1.090163 0.000000 15 H 3.680023 4.232257 1.090162 1.786513 0.000000 16 H 2.445725 3.680024 1.090164 1.786519 1.786518 17 N 2.128935 2.128934 1.509415 2.128918 2.128915 16 17 16 H 0.000000 17 N 2.128921 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -0.910050 0.030857 1.203827 2 1 0 -1.484257 0.957417 1.188567 3 1 0 -1.582387 -0.826178 1.160075 4 1 0 -0.301917 -0.017021 2.107343 5 6 0 0.937408 1.182105 0.047476 6 1 0 1.531186 1.125265 0.959973 7 1 0 1.589744 1.150552 -0.825403 8 1 0 0.348894 2.099751 0.041169 9 6 0 0.801958 -1.278729 0.008162 10 1 0 0.116317 -2.125587 -0.026234 11 1 0 1.455279 -1.291213 -0.864464 12 1 0 1.396865 -1.316445 0.920917 13 6 0 -0.829317 0.065768 -1.259466 14 1 0 -1.502300 -0.791520 -1.284092 15 1 0 -1.404130 0.992066 -1.255594 16 1 0 -0.163291 0.042896 -2.122220 17 7 0 -0.000001 0.000001 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174774 4.6174599 4.6174408 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0905333474 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983759 0.103571 0.002033 0.146582 Ang= 20.68 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273291 A.U. after 6 cycles NFock= 6 Conv=0.37D-09 -V/T= 2.0102 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 -0.000006147 0.000000389 0.000002720 2 1 0.000000303 0.000001426 -0.000002467 3 1 0.000000011 -0.000000004 -0.000001301 4 1 0.000003276 0.000000340 -0.000000177 5 6 -0.000002115 -0.000000927 -0.000001129 6 1 -0.000000313 -0.000001855 0.000005062 7 1 0.000001000 0.000001101 0.000001179 8 1 0.000001573 0.000001377 -0.000003527 9 6 -0.000001429 0.000002949 -0.000002703 10 1 0.000000710 -0.000001281 0.000000147 11 1 -0.000002116 -0.000000372 0.000000473 12 1 -0.000002925 0.000000262 0.000000699 13 6 -0.000002434 0.000001413 0.000003174 14 1 -0.000000077 -0.000000177 -0.000000226 15 1 -0.000000726 -0.000000370 0.000001546 16 1 0.000000122 0.000001302 -0.000000278 17 7 0.000011287 -0.000005573 -0.000003193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011287 RMS 0.000002612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008589 RMS 0.000002119 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.35D-06 DEPred=-6.36D-10 R= 2.12D+03 TightC=F SS= 1.41D+00 RLast= 1.97D-04 DXNew= 8.4090D-02 5.9060D-04 Trust test= 2.12D+03 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 1 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00093 0.00654 0.01209 0.01282 0.03502 Eigenvalues --- 0.04895 0.05118 0.05697 0.05856 0.06022 Eigenvalues --- 0.06183 0.06255 0.06831 0.07462 0.08866 Eigenvalues --- 0.11329 0.13971 0.15110 0.15482 0.16404 Eigenvalues --- 0.16612 0.17579 0.19875 0.20693 0.22828 Eigenvalues --- 0.28995 0.30279 0.31277 0.31971 0.33034 Eigenvalues --- 0.33996 0.34174 0.34725 0.34777 0.34847 Eigenvalues --- 0.35121 0.36209 0.37767 0.41302 0.44135 Eigenvalues --- 0.47057 0.59050 0.74801 1.14468 2.04442 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.46042282D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.05009 0.11430 0.77151 -0.19313 0.25723 Iteration 1 RMS(Cart)= 0.00009265 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R2 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R3 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R4 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 0.00000 0.00000 0.00000 0.00001 2.85240 R9 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R10 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R11 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R12 2.85239 -0.00001 0.00000 -0.00004 -0.00004 2.85236 R13 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R14 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85238 0.00000 0.00001 -0.00002 -0.00001 2.85237 A1 1.92066 0.00000 0.00001 -0.00003 -0.00002 1.92064 A2 1.92064 0.00000 -0.00001 -0.00001 -0.00002 1.92062 A3 1.90051 0.00000 -0.00001 0.00006 0.00006 1.90057 A4 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A5 1.90049 0.00000 -0.00001 0.00002 0.00001 1.90051 A6 1.90051 0.00000 0.00001 -0.00004 -0.00003 1.90048 A7 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A8 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92065 A9 1.90049 0.00001 0.00000 0.00003 0.00002 1.90051 A10 1.92065 0.00000 -0.00001 0.00005 0.00004 1.92069 A11 1.90050 0.00000 0.00000 -0.00001 -0.00002 1.90049 A12 1.90051 -0.00001 0.00001 -0.00004 -0.00003 1.90049 A13 1.92065 0.00000 0.00000 0.00001 0.00002 1.92066 A14 1.92064 0.00000 0.00000 -0.00002 -0.00001 1.92063 A15 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A16 1.92065 0.00000 -0.00001 0.00002 0.00002 1.92067 A17 1.90051 0.00000 0.00000 0.00000 0.00001 1.90052 A18 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A19 1.92065 0.00000 -0.00001 0.00000 0.00000 1.92065 A20 1.92066 0.00000 -0.00001 0.00001 0.00001 1.92067 A21 1.90050 0.00000 0.00001 -0.00003 -0.00002 1.90047 A22 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A23 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A24 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A25 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A26 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A27 1.91063 0.00000 0.00000 -0.00002 -0.00001 1.91061 A28 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A29 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A30 1.91064 0.00000 0.00000 0.00002 0.00001 1.91065 D1 1.04722 0.00000 -0.00003 0.00019 0.00016 1.04738 D2 -3.14158 0.00000 -0.00002 0.00020 0.00018 -3.14140 D3 -1.04718 0.00000 -0.00002 0.00020 0.00017 -1.04701 D4 -3.14157 0.00000 -0.00002 0.00020 0.00018 -3.14138 D5 -1.04718 0.00000 -0.00001 0.00021 0.00020 -1.04698 D6 1.04722 0.00000 -0.00001 0.00020 0.00019 1.04741 D7 -1.04716 0.00000 -0.00002 0.00019 0.00017 -1.04700 D8 1.04722 0.00000 -0.00001 0.00020 0.00018 1.04741 D9 -3.14157 0.00000 -0.00001 0.00019 0.00018 -3.14139 D10 1.04717 0.00000 0.00000 0.00014 0.00014 1.04731 D11 -1.04722 0.00000 0.00000 0.00015 0.00015 -1.04707 D12 3.14156 0.00000 0.00000 0.00012 0.00012 -3.14150 D13 3.14157 0.00000 0.00000 0.00012 0.00012 -3.14150 D14 1.04718 0.00000 0.00000 0.00013 0.00013 1.04731 D15 -1.04723 0.00000 0.00000 0.00010 0.00010 -1.04712 D16 -1.04722 0.00000 -0.00001 0.00015 0.00014 -1.04708 D17 3.14157 0.00000 -0.00002 0.00017 0.00015 -3.14146 D18 1.04717 0.00000 -0.00001 0.00014 0.00013 1.04730 D19 1.04712 0.00000 0.00000 0.00007 0.00007 1.04719 D20 3.14152 0.00000 0.00001 0.00007 0.00008 3.14159 D21 -1.04727 0.00000 0.00000 0.00009 0.00009 -1.04718 D22 3.14152 0.00000 0.00000 0.00008 0.00009 -3.14158 D23 -1.04727 0.00000 0.00001 0.00009 0.00009 -1.04718 D24 1.04713 0.00000 0.00000 0.00011 0.00011 1.04724 D25 -1.04727 0.00000 0.00000 0.00010 0.00010 -1.04717 D26 1.04713 0.00000 0.00000 0.00010 0.00011 1.04723 D27 3.14153 0.00000 -0.00001 0.00013 0.00012 -3.14153 D28 -1.04719 0.00000 0.00003 0.00000 0.00003 -1.04716 D29 -3.14159 0.00000 0.00003 0.00001 0.00004 -3.14155 D30 1.04720 0.00000 0.00003 -0.00002 0.00001 1.04721 D31 1.04719 0.00000 0.00003 -0.00001 0.00002 1.04722 D32 -1.04720 0.00000 0.00003 0.00000 0.00002 -1.04718 D33 3.14159 0.00000 0.00004 -0.00004 0.00000 3.14158 D34 3.14159 0.00000 0.00003 0.00001 0.00003 -3.14156 D35 1.04719 0.00000 0.00002 0.00001 0.00004 1.04723 D36 -1.04720 0.00000 0.00003 -0.00002 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000268 0.000060 NO RMS Displacement 0.000093 0.000040 NO Predicted change in Energy=-1.235425D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958509 -0.415840 -1.089330 2 1 0 -1.939717 0.009370 -0.877445 3 1 0 -0.588900 -0.044532 -2.045362 4 1 0 -1.019328 -1.504125 -1.109410 5 6 0 -0.499519 -0.508085 1.330693 6 1 0 -0.563651 -1.595664 1.291734 7 1 0 0.199043 -0.202649 2.109908 8 1 0 -1.484357 -0.082374 1.523889 9 6 0 1.364052 -0.582030 -0.280904 10 1 0 1.715501 -0.209250 -1.243175 11 1 0 2.048216 -0.276143 0.510816 12 1 0 1.285326 -1.669021 -0.307452 13 6 0 0.093965 1.505969 0.039586 14 1 0 0.455249 1.862510 -0.925193 15 1 0 -0.895427 1.916120 0.242884 16 1 0 0.787979 1.795709 0.828798 17 7 0 0.000009 0.000004 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090169 0.000000 3 H 1.090173 1.786517 0.000000 4 H 1.090168 1.786502 1.786529 0.000000 5 C 2.464891 2.686596 3.408903 2.686335 0.000000 6 H 2.686515 3.029031 3.680062 2.445714 1.090164 7 H 3.408885 3.680152 4.232272 3.679984 1.090164 8 H 2.686379 2.445848 3.680059 3.028513 1.090165 9 C 2.464845 3.408886 2.686306 2.686482 2.464875 10 H 2.686386 3.679968 2.445587 3.028842 3.408872 11 H 3.408867 4.232304 3.679955 3.680068 2.686439 12 H 2.686371 3.680053 3.028534 2.445763 2.686441 13 C 2.464853 2.686376 2.686516 3.408853 2.464872 14 H 2.686360 3.028575 2.445779 3.680020 3.408860 15 H 2.686412 2.445685 3.028892 3.679963 2.686418 16 H 3.408868 3.680026 3.680093 4.232247 2.686450 17 N 1.509427 2.128984 2.128942 2.128919 1.509426 6 7 8 9 10 6 H 0.000000 7 H 1.786505 0.000000 8 H 1.786517 1.786539 0.000000 9 C 2.686389 2.686477 3.408867 0.000000 10 H 3.680005 3.680062 4.232237 1.090159 0.000000 11 H 3.028666 2.445801 3.680074 1.090168 1.786521 12 H 2.445710 3.028843 3.680001 1.090161 1.786493 13 C 3.408879 2.686382 2.686464 2.464869 2.686416 14 H 4.232244 3.679995 3.680034 2.686412 2.445718 15 H 3.680053 3.028668 2.445771 3.408864 3.680015 16 H 3.680030 2.445715 3.028838 2.686437 3.028734 17 N 2.128941 2.128920 2.128920 1.509403 2.128905 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 C 2.686462 3.408862 0.000000 14 H 3.028779 3.679992 1.090159 0.000000 15 H 3.680060 4.232233 1.090160 1.786505 0.000000 16 H 2.445789 3.680051 1.090165 1.786521 1.786518 17 N 2.128924 2.128902 1.509412 2.128895 2.128917 16 17 16 H 0.000000 17 N 2.128925 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.013370 0.075822 1.116088 2 1 0 -0.762834 0.916069 1.763919 3 1 0 -2.004008 0.219373 0.684222 4 1 0 -0.984200 -0.854823 1.683112 5 6 0 1.377615 -0.199166 0.583864 6 1 0 1.388119 -1.127804 1.154809 7 1 0 2.101402 -0.252476 -0.229614 8 1 0 1.609700 0.643058 1.235980 9 6 0 -0.335062 -1.159954 -0.905846 10 1 0 -1.330928 -1.006587 -1.321989 11 1 0 0.402015 -1.205947 -1.707762 12 1 0 -0.311356 -2.081062 -0.323223 13 6 0 -0.029177 1.283307 -0.794107 14 1 0 -1.027435 1.417692 -1.211081 15 1 0 0.213901 2.114065 -0.131382 16 1 0 0.705504 1.218406 -1.596909 17 7 0 0.000012 -0.000003 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175261 4.6174757 4.6174310 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0908716502 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.846426 -0.328116 0.056803 0.415543 Ang= -64.35 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273033 A.U. after 7 cycles NFock= 7 Conv=0.80D-10 -V/T= 2.0102 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 0.000000833 -0.000007652 -0.000002317 2 1 0.000001757 0.000001611 0.000001250 3 1 -0.000004759 -0.000002867 0.000002602 4 1 0.000000678 0.000003502 -0.000001937 5 6 -0.000001955 0.000002923 -0.000003613 6 1 0.000001891 0.000000680 -0.000001373 7 1 -0.000000595 0.000000813 0.000001420 8 1 0.000002541 -0.000000737 0.000004412 9 6 -0.000004196 -0.000000378 -0.000001663 10 1 0.000001525 0.000002091 -0.000000939 11 1 0.000001675 -0.000002300 0.000000297 12 1 0.000000876 -0.000002325 0.000002925 13 6 0.000005285 0.000006035 0.000002628 14 1 0.000001809 0.000001967 -0.000002104 15 1 -0.000000660 0.000001522 0.000001509 16 1 -0.000003549 -0.000001836 -0.000001188 17 7 -0.000003156 -0.000003048 -0.000001909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007652 RMS 0.000002679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007871 RMS 0.000002085 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 2.57D-07 DEPred=-1.24D-09 R=-2.08D+02 Trust test=-2.08D+02 RLast= 7.43D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 1 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00110 0.00608 0.01061 0.01656 0.04230 Eigenvalues --- 0.04856 0.05293 0.05852 0.05942 0.06004 Eigenvalues --- 0.06145 0.06836 0.07117 0.07892 0.09404 Eigenvalues --- 0.12709 0.13966 0.15334 0.15460 0.16060 Eigenvalues --- 0.17425 0.20595 0.20906 0.23885 0.25241 Eigenvalues --- 0.29511 0.30657 0.31456 0.32868 0.33781 Eigenvalues --- 0.34071 0.34581 0.34743 0.34893 0.35642 Eigenvalues --- 0.36140 0.37630 0.38068 0.42614 0.46136 Eigenvalues --- 0.53292 0.69219 0.86830 1.14453 1.65516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.74011925D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.48502 0.15374 0.04168 0.16119 0.15837 Iteration 1 RMS(Cart)= 0.00003031 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06012 R3 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R4 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85236 0.00000 0.00002 -0.00001 0.00001 2.85237 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85237 0.00001 0.00001 0.00001 0.00001 2.85239 A1 1.92064 0.00000 0.00001 -0.00001 0.00001 1.92065 A2 1.92062 0.00000 0.00001 -0.00001 0.00000 1.92062 A3 1.90057 0.00000 -0.00003 0.00001 -0.00002 1.90055 A4 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A5 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A6 1.90048 0.00000 0.00002 0.00000 0.00002 1.90050 A7 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A8 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90051 0.00000 -0.00001 0.00000 -0.00002 1.90050 A10 1.92069 0.00000 -0.00003 0.00001 -0.00002 1.92067 A11 1.90049 0.00000 0.00001 0.00000 0.00001 1.90049 A12 1.90049 0.00001 0.00002 0.00000 0.00002 1.90050 A13 1.92066 0.00000 -0.00001 0.00000 0.00000 1.92066 A14 1.92063 0.00000 0.00001 0.00000 0.00001 1.92063 A15 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A16 1.92067 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A17 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A18 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A20 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90047 0.00000 0.00001 0.00000 0.00001 1.90049 A22 1.92066 0.00000 -0.00001 -0.00001 -0.00001 1.92065 A23 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91064 A26 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A27 1.91061 0.00000 0.00001 0.00001 0.00002 1.91063 A28 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91063 A29 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A30 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91065 D1 1.04738 0.00000 -0.00009 0.00005 -0.00004 1.04734 D2 -3.14140 0.00000 -0.00010 0.00005 -0.00005 -3.14145 D3 -1.04701 0.00000 -0.00010 0.00005 -0.00004 -1.04705 D4 -3.14138 0.00000 -0.00010 0.00005 -0.00004 -3.14143 D5 -1.04698 0.00000 -0.00011 0.00005 -0.00006 -1.04704 D6 1.04741 0.00000 -0.00010 0.00006 -0.00005 1.04737 D7 -1.04700 0.00000 -0.00009 0.00005 -0.00004 -1.04704 D8 1.04741 0.00000 -0.00010 0.00005 -0.00005 1.04735 D9 -3.14139 0.00000 -0.00010 0.00005 -0.00004 -3.14143 D10 1.04731 0.00000 -0.00008 0.00003 -0.00005 1.04727 D11 -1.04707 0.00000 -0.00009 0.00004 -0.00005 -1.04712 D12 -3.14150 0.00000 -0.00007 0.00004 -0.00003 -3.14153 D13 -3.14150 0.00000 -0.00007 0.00002 -0.00005 -3.14154 D14 1.04731 0.00000 -0.00007 0.00002 -0.00005 1.04725 D15 -1.04712 0.00000 -0.00006 0.00003 -0.00003 -1.04716 D16 -1.04708 0.00000 -0.00008 0.00003 -0.00005 -1.04713 D17 -3.14146 0.00000 -0.00009 0.00003 -0.00006 -3.14152 D18 1.04730 0.00000 -0.00008 0.00004 -0.00004 1.04726 D19 1.04719 0.00000 -0.00003 0.00001 -0.00001 1.04718 D20 3.14159 0.00000 -0.00003 0.00001 -0.00002 3.14157 D21 -1.04718 0.00000 -0.00004 0.00000 -0.00004 -1.04722 D22 -3.14158 0.00000 -0.00004 0.00002 -0.00001 3.14159 D23 -1.04718 0.00000 -0.00004 0.00002 -0.00002 -1.04720 D24 1.04724 0.00000 -0.00005 0.00001 -0.00004 1.04720 D25 -1.04717 0.00000 -0.00005 0.00002 -0.00003 -1.04720 D26 1.04723 0.00000 -0.00005 0.00001 -0.00004 1.04720 D27 -3.14153 0.00000 -0.00006 0.00001 -0.00005 -3.14159 D28 -1.04716 0.00000 0.00000 -0.00002 -0.00002 -1.04718 D29 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D30 1.04721 0.00000 0.00002 -0.00001 0.00001 1.04721 D31 1.04722 0.00000 0.00001 -0.00001 0.00000 1.04721 D32 -1.04718 0.00000 0.00001 -0.00001 0.00000 -1.04718 D33 3.14158 0.00000 0.00002 0.00000 0.00002 -3.14158 D34 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D35 1.04723 0.00000 0.00000 -0.00001 -0.00002 1.04722 D36 -1.04719 0.00000 0.00001 -0.00001 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000103 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-5.553864D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958516 -0.415852 -1.089334 2 1 0 -1.939727 0.009328 -0.877407 3 1 0 -0.588938 -0.044511 -2.045361 4 1 0 -1.019311 -1.504135 -1.109452 5 6 0 -0.499523 -0.508081 1.330680 6 1 0 -0.563687 -1.595656 1.291696 7 1 0 0.199058 -0.202683 2.109894 8 1 0 -1.484340 -0.082343 1.523917 9 6 0 1.364055 -0.582030 -0.280896 10 1 0 1.715512 -0.209280 -1.243178 11 1 0 2.048215 -0.276116 0.510817 12 1 0 1.285348 -1.669025 -0.307398 13 6 0 0.093967 1.505976 0.039580 14 1 0 0.455264 1.862534 -0.925190 15 1 0 -0.895422 1.916137 0.242882 16 1 0 0.787972 1.795705 0.828802 17 7 0 0.000003 0.000004 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090170 1.786518 0.000000 4 H 1.090165 1.786499 1.786519 0.000000 5 C 2.464883 2.686550 3.408892 2.686363 0.000000 6 H 2.686471 3.028938 3.680032 2.445706 1.090163 7 H 3.408882 3.680125 4.232269 3.679998 1.090164 8 H 2.686410 2.445841 3.680071 3.028593 1.090165 9 C 2.464858 3.408886 2.686345 2.686488 2.464867 10 H 2.686404 3.679993 2.445636 3.028826 3.408872 11 H 3.408877 4.232295 3.679981 3.680084 2.686439 12 H 2.686409 3.680066 3.028615 2.445799 2.686420 13 C 2.464871 2.686397 2.686512 3.408875 2.464872 14 H 2.686402 3.028636 2.445804 3.680052 3.408868 15 H 2.686439 2.445719 3.028882 3.680002 2.686425 16 H 3.408878 3.680032 3.680094 4.232262 2.686439 17 N 1.509425 2.128967 2.128937 2.128929 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786506 0.000000 8 H 1.786518 1.786528 0.000000 9 C 2.686386 2.686447 3.408869 0.000000 10 H 3.679996 3.680049 4.232254 1.090161 0.000000 11 H 3.028695 2.445776 3.680063 1.090168 1.786520 12 H 2.445693 3.028776 3.680006 1.090163 1.786499 13 C 3.408874 2.686402 2.686459 2.464873 2.686444 14 H 4.232247 3.680012 3.680045 2.686430 2.445762 15 H 3.680048 3.028699 2.445771 3.408874 3.680047 16 H 3.680025 2.445725 3.028803 2.686434 3.028762 17 N 2.128928 2.128924 2.128932 1.509407 2.128916 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 C 2.686448 3.408873 0.000000 14 H 3.028767 3.680029 1.090160 0.000000 15 H 3.680049 4.232252 1.090162 1.786510 0.000000 16 H 2.445765 3.680039 1.090164 1.786518 1.786511 17 N 2.128929 2.128913 1.509419 2.128913 2.128929 16 17 16 H 0.000000 17 N 2.128928 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.266888 0.085671 0.816088 2 1 0 -1.104559 0.769840 1.649171 3 1 0 -2.071855 0.455180 0.180507 4 1 0 -1.513028 -0.907928 1.191102 5 6 0 1.124135 -0.510948 0.868110 6 1 0 0.859379 -1.499974 1.242526 7 1 0 2.033644 -0.569025 0.269880 8 1 0 1.267958 0.177705 1.700894 9 6 0 -0.210536 -0.944718 -1.158233 10 1 0 -1.023671 -0.567073 -1.778433 11 1 0 0.709317 -0.999495 -1.740760 12 1 0 -0.464967 -1.930342 -0.768023 13 6 0 0.353295 1.370001 -0.525961 14 1 0 -0.464216 1.729699 -1.151055 15 1 0 0.503160 2.044088 0.317604 16 1 0 1.268771 1.297282 -1.113389 17 7 0 0.000004 0.000000 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174875 4.6174685 4.6174357 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906147348 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984493 -0.082956 0.135404 0.074548 Ang= -20.21 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272171 A.U. after 6 cycles NFock= 6 Conv=0.54D-09 -V/T= 2.0102 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 0.000005117 -0.000003485 -0.000003170 2 1 -0.000000494 0.000001071 0.000004957 3 1 0.000000117 -0.000002020 0.000003625 4 1 0.000005024 0.000002528 -0.000001247 5 6 -0.000004873 0.000001550 0.000001858 6 1 -0.000003439 -0.000003360 0.000001813 7 1 -0.000001395 0.000001356 0.000004956 8 1 0.000000786 -0.000001167 0.000000799 9 6 0.000002743 -0.000001679 0.000006282 10 1 0.000000402 0.000002759 -0.000000799 11 1 -0.000001285 -0.000002501 -0.000000915 12 1 -0.000004379 0.000000336 0.000003535 13 6 -0.000002126 0.000002004 0.000005003 14 1 0.000002071 0.000002139 -0.000000926 15 1 0.000000855 -0.000000455 -0.000002537 16 1 -0.000001466 0.000000666 -0.000001552 17 7 0.000002342 0.000000255 -0.000021683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021683 RMS 0.000004063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011808 RMS 0.000002803 Search for a local minimum. Step number 17 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= 8.62D-07 DEPred=-5.55D-10 R=-1.55D+03 Trust test=-1.55D+03 RLast= 2.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 -1 1 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00039 0.00759 0.01009 0.01602 0.02847 Eigenvalues --- 0.04426 0.05065 0.05448 0.05913 0.05994 Eigenvalues --- 0.06163 0.06697 0.06970 0.08632 0.09622 Eigenvalues --- 0.12708 0.14119 0.15101 0.15467 0.17212 Eigenvalues --- 0.18123 0.19376 0.21198 0.21348 0.25771 Eigenvalues --- 0.29654 0.30807 0.31300 0.32829 0.33479 Eigenvalues --- 0.33994 0.34659 0.34839 0.34887 0.35723 Eigenvalues --- 0.36245 0.36477 0.40292 0.44710 0.52058 Eigenvalues --- 0.62285 0.81194 1.03902 1.41254 3.07757 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.08727940D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.12632 0.27919 0.25042 0.06188 0.28219 Iteration 1 RMS(Cart)= 0.00003622 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 -0.00001 -0.00001 0.00000 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.85240 0.00001 0.00000 0.00000 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85237 0.00000 0.00002 -0.00001 0.00001 2.85238 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 -0.00001 0.00000 0.00000 2.85239 A1 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A2 1.92062 0.00000 0.00001 0.00000 0.00001 1.92063 A3 1.90055 -0.00001 -0.00002 0.00000 -0.00001 1.90053 A4 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A5 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A6 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A7 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A10 1.92067 0.00000 -0.00001 0.00001 -0.00001 1.92067 A11 1.90049 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A13 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A15 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A18 1.90050 -0.00001 0.00000 0.00000 0.00000 1.90050 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A22 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A23 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A24 1.90051 0.00000 0.00000 0.00000 0.00000 1.90050 A25 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91063 A26 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 D1 1.04734 0.00000 -0.00007 0.00000 -0.00007 1.04728 D2 -3.14145 0.00000 -0.00006 -0.00001 -0.00007 -3.14152 D3 -1.04705 0.00000 -0.00007 0.00000 -0.00007 -1.04712 D4 -3.14143 0.00000 -0.00007 -0.00001 -0.00008 -3.14151 D5 -1.04704 0.00000 -0.00007 -0.00001 -0.00008 -1.04712 D6 1.04737 0.00000 -0.00008 0.00000 -0.00008 1.04729 D7 -1.04704 0.00000 -0.00007 -0.00001 -0.00007 -1.04711 D8 1.04735 0.00000 -0.00007 -0.00001 -0.00008 1.04727 D9 -3.14143 0.00000 -0.00007 -0.00001 -0.00008 -3.14151 D10 1.04727 0.00000 -0.00005 -0.00001 -0.00006 1.04721 D11 -1.04712 0.00000 -0.00005 0.00000 -0.00005 -1.04717 D12 -3.14153 0.00000 -0.00005 0.00000 -0.00005 -3.14158 D13 -3.14154 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D14 1.04725 0.00000 -0.00004 -0.00001 -0.00004 1.04721 D15 -1.04716 0.00000 -0.00004 -0.00001 -0.00004 -1.04720 D16 -1.04713 0.00000 -0.00005 0.00000 -0.00005 -1.04718 D17 -3.14152 0.00000 -0.00005 0.00000 -0.00005 -3.14157 D18 1.04726 0.00000 -0.00005 0.00000 -0.00005 1.04721 D19 1.04718 0.00000 -0.00003 0.00000 -0.00003 1.04715 D20 3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14154 D21 -1.04722 0.00000 -0.00002 -0.00001 -0.00003 -1.04725 D22 3.14159 0.00000 -0.00004 0.00001 -0.00003 3.14156 D23 -1.04720 0.00000 -0.00004 0.00000 -0.00004 -1.04724 D24 1.04720 0.00000 -0.00003 0.00000 -0.00004 1.04716 D25 -1.04720 0.00000 -0.00004 0.00000 -0.00004 -1.04723 D26 1.04720 0.00000 -0.00003 -0.00001 -0.00004 1.04716 D27 -3.14159 0.00000 -0.00003 -0.00001 -0.00004 3.14156 D28 -1.04718 0.00000 0.00001 -0.00001 -0.00001 -1.04718 D29 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D30 1.04721 0.00000 0.00000 -0.00001 0.00000 1.04721 D31 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D32 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D33 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D34 -3.14158 0.00000 0.00001 -0.00001 0.00000 -3.14158 D35 1.04722 0.00000 0.00000 -0.00001 0.00000 1.04721 D36 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000126 0.000060 NO RMS Displacement 0.000036 0.000040 YES Predicted change in Energy=-5.639105D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958516 -0.415853 -1.089334 2 1 0 -1.939737 0.009276 -0.877360 3 1 0 -0.588974 -0.044444 -2.045346 4 1 0 -1.019253 -1.504138 -1.109502 5 6 0 -0.499527 -0.508080 1.330677 6 1 0 -0.563744 -1.595651 1.291675 7 1 0 0.199073 -0.202721 2.109891 8 1 0 -1.484323 -0.082299 1.523931 9 6 0 1.364059 -0.582034 -0.280890 10 1 0 1.715513 -0.209314 -1.243187 11 1 0 2.048221 -0.276086 0.510807 12 1 0 1.285356 -1.669030 -0.307350 13 6 0 0.093967 1.505976 0.039573 14 1 0 0.455273 1.862530 -0.925196 15 1 0 -0.895426 1.916129 0.242866 16 1 0 0.787968 1.795703 0.828798 17 7 0 0.000002 0.000006 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090168 1.786516 0.000000 4 H 1.090165 1.786506 1.786519 0.000000 5 C 2.464879 2.686502 3.408884 2.686396 0.000000 6 H 2.686442 3.028838 3.680026 2.445714 1.090163 7 H 3.408881 3.680098 4.232264 3.680013 1.090165 8 H 2.686426 2.445810 3.680058 3.028678 1.090166 9 C 2.464863 3.408885 2.686382 2.686457 2.464867 10 H 2.686402 3.680009 2.445670 3.028760 3.408877 11 H 3.408878 4.232286 3.679996 3.680070 2.686452 12 H 2.686431 3.680062 3.028700 2.445785 2.686400 13 C 2.464869 2.686416 2.686465 3.408874 2.464874 14 H 2.686405 3.028682 2.445759 3.680034 3.408870 15 H 2.686425 2.445727 3.028807 3.680009 2.686421 16 H 3.408873 3.680038 3.680056 4.232259 2.686437 17 N 1.509423 2.128954 2.128929 2.128930 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786517 1.786526 0.000000 9 C 2.686412 2.686429 3.408870 0.000000 10 H 3.680010 3.680049 4.232261 1.090163 0.000000 11 H 3.028757 2.445771 3.680060 1.090167 1.786518 12 H 2.445698 3.028717 3.680005 1.090163 1.786505 13 C 3.408876 2.686430 2.686436 2.464876 2.686466 14 H 4.232249 3.680034 3.680030 2.686431 2.445784 15 H 3.680029 3.028735 2.445740 3.408873 3.680063 16 H 3.680036 2.445750 3.028764 2.686433 3.028788 17 N 2.128929 2.128928 2.128930 1.509412 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686431 3.408875 0.000000 14 H 3.028739 3.680040 1.090161 0.000000 15 H 3.680035 4.232248 1.090162 1.786514 0.000000 16 H 2.445744 3.680028 1.090163 1.786518 1.786515 17 N 2.128930 2.128917 1.509417 2.128913 2.128920 16 17 16 H 0.000000 17 N 2.128924 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.161929 -0.419473 0.867355 2 1 0 -1.378396 0.378684 1.577672 3 1 0 -2.029416 -0.599886 0.232231 4 1 0 -0.893100 -1.331506 1.400635 5 6 0 1.209360 0.253295 0.866976 6 1 0 1.459763 -0.664009 1.400180 7 1 0 2.042126 0.555365 0.231590 8 1 0 0.974560 1.046205 1.577345 9 6 0 0.310994 -1.096713 -0.989361 10 1 0 -0.567958 -1.271833 -1.610031 11 1 0 1.150714 -0.784171 -1.610372 12 1 0 0.568395 -2.003519 -0.441726 13 6 0 -0.358424 1.262898 -0.744968 14 1 0 -1.232179 1.069506 -1.367545 15 1 0 -0.581037 2.047979 -0.022095 16 1 0 0.486504 1.557126 -1.367850 17 7 0 0.000002 0.000002 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174792 4.6174708 4.6174431 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0906207745 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963329 0.080148 -0.009318 -0.255905 Ang= 31.13 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273888 A.U. after 6 cycles NFock= 6 Conv=0.40D-09 -V/T= 2.0102 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 -0.000002138 -0.000000760 -0.000006505 2 1 0.000007153 0.000000899 0.000004174 3 1 -0.000004393 -0.000000864 0.000000241 4 1 0.000001182 -0.000000525 -0.000000520 5 6 0.000005487 -0.000003364 -0.000004959 6 1 0.000000722 -0.000001030 -0.000000668 7 1 0.000000239 0.000002983 -0.000000372 8 1 -0.000000337 0.000000309 0.000001902 9 6 0.000012062 -0.000000856 -0.000000741 10 1 -0.000000278 -0.000000063 -0.000000578 11 1 -0.000004675 -0.000000013 -0.000000435 12 1 -0.000000166 -0.000000105 -0.000000694 13 6 0.000000537 -0.000002064 -0.000000868 14 1 0.000000154 -0.000000053 -0.000001219 15 1 0.000000783 0.000001648 0.000000955 16 1 0.000000035 0.000001476 0.000000035 17 7 -0.000016367 0.000002381 0.000010250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016367 RMS 0.000003914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010301 RMS 0.000002307 Search for a local minimum. Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.72D-06 DEPred=-5.64D-10 R= 3.04D+03 TightC=F SS= 1.41D+00 RLast= 2.92D-04 DXNew= 8.4090D-02 8.7719D-04 Trust test= 3.04D+03 RLast= 2.92D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 1 -1 1 0 -1 1 0 -1 1 -1 -1 1 0 Eigenvalues --- 0.00034 0.00854 0.01108 0.01477 0.02854 Eigenvalues --- 0.04145 0.05246 0.05508 0.05693 0.06120 Eigenvalues --- 0.06388 0.06887 0.07039 0.07780 0.09417 Eigenvalues --- 0.12887 0.13563 0.14490 0.15868 0.17072 Eigenvalues --- 0.17438 0.19217 0.20360 0.24049 0.28414 Eigenvalues --- 0.29945 0.30425 0.31815 0.32848 0.33681 Eigenvalues --- 0.34536 0.34608 0.34714 0.34957 0.36193 Eigenvalues --- 0.36973 0.38520 0.40345 0.47451 0.62007 Eigenvalues --- 0.65060 0.72057 0.98844 1.46521 2.20690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.97420272D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.20105 0.05463 0.24856 0.42897 0.06680 Iteration 1 RMS(Cart)= 0.00000796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06012 -0.00001 0.00000 0.00000 0.00000 2.06012 R2 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.85240 -0.00001 0.00000 0.00000 0.00000 2.85240 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.85238 0.00001 0.00000 -0.00001 0.00000 2.85237 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.85239 0.00000 0.00000 0.00001 0.00000 2.85239 A1 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A2 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A3 1.90053 -0.00001 0.00000 0.00000 0.00000 1.90053 A4 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A5 1.90050 0.00001 0.00000 0.00001 0.00001 1.90051 A6 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A7 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A8 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A9 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A10 1.92067 0.00000 0.00000 0.00001 0.00000 1.92067 A11 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A12 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A13 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A14 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A15 1.90051 0.00000 -0.00001 0.00001 0.00001 1.90052 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.90051 -0.00001 0.00000 0.00000 0.00000 1.90051 A18 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A19 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A20 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A21 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A24 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91064 D1 1.04728 0.00000 0.00001 0.00000 0.00000 1.04728 D2 -3.14152 0.00000 0.00001 -0.00002 0.00000 -3.14153 D3 -1.04712 0.00000 0.00000 -0.00001 0.00000 -1.04712 D4 -3.14151 0.00000 0.00001 -0.00001 0.00000 -3.14151 D5 -1.04712 0.00000 0.00001 -0.00002 -0.00001 -1.04713 D6 1.04729 0.00000 0.00001 -0.00001 -0.00001 1.04728 D7 -1.04711 0.00000 0.00001 -0.00001 0.00000 -1.04711 D8 1.04727 0.00000 0.00002 -0.00002 0.00000 1.04727 D9 -3.14151 0.00000 0.00001 -0.00001 0.00000 -3.14151 D10 1.04721 0.00000 0.00001 0.00000 0.00001 1.04722 D11 -1.04717 0.00000 0.00001 0.00000 0.00001 -1.04716 D12 -3.14158 0.00000 0.00001 0.00001 0.00001 -3.14157 D13 -3.14159 0.00000 0.00001 -0.00001 0.00001 -3.14158 D14 1.04721 0.00000 0.00001 0.00000 0.00001 1.04722 D15 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D16 -1.04718 0.00000 0.00001 0.00000 0.00001 -1.04717 D17 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D18 1.04721 0.00000 0.00001 0.00001 0.00001 1.04722 D19 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D20 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D21 -1.04725 0.00000 0.00001 0.00000 0.00000 -1.04724 D22 3.14156 0.00000 -0.00001 0.00002 0.00002 3.14157 D23 -1.04724 0.00000 0.00000 0.00002 0.00001 -1.04723 D24 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D25 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D26 1.04716 0.00000 0.00000 0.00000 0.00001 1.04716 D27 3.14156 0.00000 0.00001 0.00000 0.00001 3.14156 D28 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D29 -3.14158 0.00000 0.00000 0.00000 -0.00001 -3.14158 D30 1.04721 0.00000 -0.00001 0.00001 0.00000 1.04721 D31 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D32 -1.04719 0.00000 -0.00001 0.00000 0.00000 -1.04719 D33 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14158 D34 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14158 D35 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D36 -1.04719 0.00000 -0.00001 0.00001 0.00001 -1.04718 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-1.967429D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0442 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8926 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0454 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8905 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8908 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.045 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0455 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8907 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0462 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8906 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8906 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0455 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0445 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8913 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0452 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8914 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8906 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0456 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0459 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.89 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0456 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8906 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8908 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4712 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4709 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4709 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.471 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.472 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0045 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9959 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9954 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9951 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9955 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.0051 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9952 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0044 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.995 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0009 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -59.9985 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -179.9994 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9998 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0008 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0001 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.999 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -179.9985 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0006 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9972 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9969 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0028 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.998 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0023 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.998 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.002 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9977 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9981 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9991 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -179.999 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0007 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0005 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -59.9993 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -179.9996 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9993 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 60.0008 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -59.9994 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.958516 -0.415853 -1.089334 2 1 0 -1.939737 0.009276 -0.877360 3 1 0 -0.588974 -0.044444 -2.045346 4 1 0 -1.019253 -1.504138 -1.109502 5 6 0 -0.499527 -0.508080 1.330677 6 1 0 -0.563744 -1.595651 1.291675 7 1 0 0.199073 -0.202721 2.109891 8 1 0 -1.484323 -0.082299 1.523931 9 6 0 1.364059 -0.582034 -0.280890 10 1 0 1.715513 -0.209314 -1.243187 11 1 0 2.048221 -0.276086 0.510807 12 1 0 1.285356 -1.669030 -0.307350 13 6 0 0.093967 1.505976 0.039573 14 1 0 0.455273 1.862530 -0.925196 15 1 0 -0.895426 1.916129 0.242866 16 1 0 0.787968 1.795703 0.828798 17 7 0 0.000002 0.000006 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090167 0.000000 3 H 1.090168 1.786516 0.000000 4 H 1.090165 1.786506 1.786519 0.000000 5 C 2.464879 2.686502 3.408884 2.686396 0.000000 6 H 2.686442 3.028838 3.680026 2.445714 1.090163 7 H 3.408881 3.680098 4.232264 3.680013 1.090165 8 H 2.686426 2.445810 3.680058 3.028678 1.090166 9 C 2.464863 3.408885 2.686382 2.686457 2.464867 10 H 2.686402 3.680009 2.445670 3.028760 3.408877 11 H 3.408878 4.232286 3.679996 3.680070 2.686452 12 H 2.686431 3.680062 3.028700 2.445785 2.686400 13 C 2.464869 2.686416 2.686465 3.408874 2.464874 14 H 2.686405 3.028682 2.445759 3.680034 3.408870 15 H 2.686425 2.445727 3.028807 3.680009 2.686421 16 H 3.408873 3.680038 3.680056 4.232259 2.686437 17 N 1.509423 2.128954 2.128929 2.128930 1.509425 6 7 8 9 10 6 H 0.000000 7 H 1.786511 0.000000 8 H 1.786517 1.786526 0.000000 9 C 2.686412 2.686429 3.408870 0.000000 10 H 3.680010 3.680049 4.232261 1.090163 0.000000 11 H 3.028757 2.445771 3.680060 1.090167 1.786518 12 H 2.445698 3.028717 3.680005 1.090163 1.786505 13 C 3.408876 2.686430 2.686436 2.464876 2.686466 14 H 4.232249 3.680034 3.680030 2.686431 2.445784 15 H 3.680029 3.028735 2.445740 3.408873 3.680063 16 H 3.680036 2.445750 3.028764 2.686433 3.028788 17 N 2.128929 2.128928 2.128930 1.509412 2.128925 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 C 2.686431 3.408875 0.000000 14 H 3.028739 3.680040 1.090161 0.000000 15 H 3.680035 4.232248 1.090162 1.786514 0.000000 16 H 2.445744 3.680028 1.090163 1.786518 1.786515 17 N 2.128930 2.128917 1.509417 2.128913 2.128920 16 17 16 H 0.000000 17 N 2.128924 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 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 -1.161929 -0.419473 0.867355 2 1 0 -1.378396 0.378684 1.577672 3 1 0 -2.029416 -0.599886 0.232231 4 1 0 -0.893100 -1.331506 1.400635 5 6 0 1.209360 0.253295 0.866976 6 1 0 1.459763 -0.664009 1.400180 7 1 0 2.042126 0.555365 0.231590 8 1 0 0.974560 1.046205 1.577345 9 6 0 0.310994 -1.096713 -0.989361 10 1 0 -0.567958 -1.271833 -1.610031 11 1 0 1.150714 -0.784171 -1.610372 12 1 0 0.568395 -2.003519 -0.441726 13 6 0 -0.358424 1.262898 -0.744968 14 1 0 -1.232179 1.069506 -1.367545 15 1 0 -0.581037 2.047979 -0.022095 16 1 0 0.486504 1.557126 -1.367850 17 7 0 0.000002 0.000002 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174792 4.6174708 4.6174431 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41434 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92556 -0.80746 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00425 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29165 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54825 0.54825 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73003 0.73119 0.73119 0.73119 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27495 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63902 1.69276 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86859 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44141 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32453 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33175 4.33175 4.33176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928710 0.390121 0.390121 0.390121 -0.045924 -0.002990 2 H 0.390121 0.499894 -0.023036 -0.023038 -0.002990 -0.000389 3 H 0.390121 -0.023036 0.499896 -0.023036 0.003862 0.000010 4 H 0.390121 -0.023038 -0.023036 0.499898 -0.002990 0.003156 5 C -0.045924 -0.002990 0.003862 -0.002990 4.928710 0.390122 6 H -0.002990 -0.000389 0.000010 0.003156 0.390122 0.499897 7 H 0.003862 0.000010 -0.000192 0.000010 0.390122 -0.023036 8 H -0.002989 0.003155 0.000010 -0.000389 0.390122 -0.023037 9 C -0.045922 0.003862 -0.002990 -0.002990 -0.045926 -0.002990 10 H -0.002990 0.000010 0.003156 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000010 -0.002990 -0.000389 12 H -0.002990 0.000010 -0.000389 0.003155 -0.002990 0.003156 13 C -0.045925 -0.002990 -0.002990 0.003862 -0.045926 0.003862 14 H -0.002989 -0.000389 0.003155 0.000010 0.003862 -0.000192 15 H -0.002990 0.003155 -0.000389 0.000010 -0.002990 0.000010 16 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 17 N 0.240692 -0.028837 -0.028839 -0.028839 0.240685 -0.028838 7 8 9 10 11 12 1 C 0.003862 -0.002989 -0.045922 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000010 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002990 0.003156 0.000010 -0.000389 4 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003155 5 C 0.390122 0.390122 -0.045926 0.003862 -0.002990 -0.002990 6 H -0.023036 -0.023037 -0.002990 0.000010 -0.000389 0.003156 7 H 0.499896 -0.023036 -0.002990 0.000010 0.003155 -0.000389 8 H -0.023036 0.499896 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928716 0.390121 0.390121 0.390122 10 H 0.000010 -0.000192 0.390121 0.499894 -0.023036 -0.023036 11 H 0.003155 0.000010 0.390121 -0.023036 0.499895 -0.023037 12 H -0.000389 0.000010 0.390122 -0.023036 -0.023037 0.499894 13 C -0.002990 -0.002990 -0.045924 -0.002990 -0.002990 0.003862 14 H 0.000010 0.000010 -0.002990 0.003155 -0.000389 0.000010 15 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 16 H 0.003156 -0.000389 -0.002990 -0.000389 0.003156 0.000010 17 N -0.028839 -0.028839 0.240690 -0.028838 -0.028839 -0.028840 13 14 15 16 17 1 C -0.045925 -0.002989 -0.002990 0.003862 0.240692 2 H -0.002990 -0.000389 0.003155 0.000010 -0.028837 3 H -0.002990 0.003155 -0.000389 0.000010 -0.028839 4 H 0.003862 0.000010 0.000010 -0.000192 -0.028839 5 C -0.045926 0.003862 -0.002990 -0.002990 0.240685 6 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 7 H -0.002990 0.000010 -0.000389 0.003156 -0.028839 8 H -0.002990 0.000010 0.003155 -0.000389 -0.028839 9 C -0.045924 -0.002990 0.003862 -0.002990 0.240690 10 H -0.002990 0.003155 0.000010 -0.000389 -0.028838 11 H -0.002990 -0.000389 0.000010 0.003156 -0.028839 12 H 0.003862 0.000010 -0.000192 0.000010 -0.028840 13 C 4.928709 0.390122 0.390122 0.390122 0.240686 14 H 0.390122 0.499897 -0.023037 -0.023036 -0.028840 15 H 0.390122 -0.023037 0.499895 -0.023036 -0.028839 16 H 0.390122 -0.023036 -0.023036 0.499894 -0.028839 17 N 0.240686 -0.028840 -0.028839 -0.028839 6.780308 Mulliken charges: 1 1 C -0.195642 2 H 0.181631 3 H 0.181630 4 H 0.181629 5 C -0.195633 6 H 0.181627 7 H 0.181628 8 H 0.181629 9 C -0.195645 10 H 0.181630 11 H 0.181630 12 H 0.181632 13 C -0.195635 14 H 0.181628 15 H 0.181629 16 H 0.181629 17 N -0.396997 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349248 5 C 0.349252 9 C 0.349247 13 C 0.349251 17 N -0.396997 Electronic spatial extent (au): = 447.1191 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8378 ZZ= -25.8377 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0685 YYY= 0.2376 ZZZ= -0.0288 XYY= -0.1208 XXY= -0.0522 XXZ= 0.8372 XZZ= 0.0523 YZZ= -0.1855 YYZ= -0.8082 XYZ= 0.5074 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.1194 YYYY= -173.9622 ZZZZ= -180.7154 XXXY= 4.2106 XXXZ= 0.7356 YYYX= -4.2599 YYYZ= -1.0176 ZZZX= -0.5113 ZZZY= 1.7892 XXYY= -60.8463 XXZZ= -54.0905 YYZZ= -54.2476 XXYZ= -0.7712 YYXZ= -0.2251 ZZXY= 0.0492 N-N= 2.130906207745D+02 E-N=-9.116418973203D+02 KE= 2.120121171156D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\18 -Nov-2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine scf=conver=9\\NCH4 6-31G Optimisation 2\\1,1\C,-0.958515 5175,-0.4158532796,-1.0893335773\H,-1.9397374619,0.0092757746,-0.87735 97392\H,-0.5889738983,-0.0444436752,-2.0453459025\H,-1.0192532387,-1.5 04138215,-1.1095024853\C,-0.4995268069,-0.5080796154,1.3306772097\H,-0 .5637444261,-1.5956508425,1.2916752445\H,0.1990733457,-0.2027207008,2. 1098905236\H,-1.4843234536,-0.0822985931,1.5239313646\C,1.364059111,-0 .5820335774,-0.2808898301\H,1.7155128366,-0.2093137057,-1.2431870909\H ,2.0482206291,-0.2760855535,0.510806836\H,1.2853563557,-1.6690303648,- 0.3073497857\C,0.0939672748,1.5059758555,0.0395730247\H,0.4552732423,1 .8625301389,-0.9251959102\H,-0.895426377,1.9161293355,0.2428660692\H,0 .7879684611,1.7957033296,0.8287980793\N,0.0000019238,0.0000056888,0.00 00069696\\Version=ES64L-G09RevD.01\State=1-A\HF=-214.1812739\RMSD=3.97 2e-10\RMSF=3.914e-06\Dipole=-0.0000079,-0.0000068,0.0000017\Quadrupole =0.0000406,-0.000062,0.0000214,-0.0000249,0.0000523,0.0000013\PG=C01 [ X(C4H12N1)]\\@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 24 minutes 46.4 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 18 12:17:11 2014.