Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86469/Gau-20049.inp" -scrdir="/home/scan-user-1/run/86469/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20050. 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 26-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6345756.cx1b/rwf ------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------- 1/7=1,14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-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=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-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; ----------------- NMe4 Optimisation ----------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.19512 0.07317 0. C 0.29489 0.76613 -1.20025 H -0.06336 1.77437 -1.20123 H 1.36488 0.76781 -1.19927 H -0.06019 0.2606 -2.0739 C 0.29489 0.76613 1.20025 H -0.06142 1.77506 1.20004 H -0.06213 0.26197 2.0739 H 1.36489 0.76575 1.20046 C -1.66512 0.07319 0. H -2.02179 -0.43096 -0.8738 H -2.02179 -0.43146 0.87351 H -2.02178 1.082 0.00029 C 0.29486 -1.31276 0. H 1.36486 -1.31278 -0.00023 H -0.06162 -1.8171 0.87377 H -0.062 -1.81723 -0.87354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -60.1111 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 59.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 179.8889 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 59.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 179.8889 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -60.1111 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 179.8889 estimate D2E/DX2 ! ! D8 D(14,1,2,4) -60.1111 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 59.8889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 59.9761 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 179.9761 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -60.0239 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -60.0239 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 59.9761 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 179.9761 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 179.9761 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -60.0239 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 59.9761 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9834 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9834 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0166 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9834 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0166 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9834 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0166 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9834 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9834 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9869 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9869 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0131 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0132 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9869 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9869 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9869 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0131 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9869 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 7 0 -0.195122 0.073171 0.000000 2 6 0 0.294887 0.766129 -1.200250 3 1 0 -0.063364 1.774373 -1.201229 4 1 0 1.364885 0.767810 -1.199272 5 1 0 -0.060188 0.260602 -2.073900 6 6 0 0.294887 0.766129 1.200250 7 1 0 -0.061424 1.775060 1.200040 8 1 0 -0.062130 0.261973 2.073901 9 1 0 1.364886 0.765752 1.200461 10 6 0 -1.665122 0.073189 0.000000 11 1 0 -2.021795 -0.430956 -0.873798 12 1 0 -2.021795 -0.431463 0.873505 13 1 0 -2.021776 1.081999 0.000292 14 6 0 0.294861 -1.312765 0.000000 15 1 0 1.364861 -1.312777 -0.000232 16 1 0 -0.061623 -1.817096 0.873767 17 1 0 -0.062000 -1.817230 -0.873536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.629068 2.627281 3.331921 7 H 2.086720 2.627983 2.401270 2.967425 3.607252 8 H 2.086720 3.331922 3.607469 3.606370 4.147802 9 H 2.086720 2.628367 2.970746 2.399734 3.606585 10 C 1.470000 2.400500 2.627281 3.331920 2.629068 11 H 2.086720 2.628040 2.967513 3.607294 2.401333 12 H 2.086720 3.331921 3.606339 4.147802 3.607500 13 H 2.086720 2.628308 2.399669 3.606542 2.970656 14 C 1.470000 2.400500 3.331920 2.629067 2.627281 15 H 2.086720 2.628068 3.607314 2.401363 2.967556 16 H 2.086720 3.331921 4.147802 3.607514 3.606324 17 H 2.086720 2.628280 3.606521 2.970612 2.399639 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.628366 2.627982 3.331921 0.000000 11 H 3.331921 3.606988 3.606850 4.147803 1.070000 12 H 2.628307 2.969582 2.400435 3.606914 1.070000 13 H 2.628041 2.400564 2.968587 3.606924 1.070000 14 C 2.400500 3.331921 2.628366 2.627982 2.400500 15 H 2.628279 3.606894 2.969540 2.400405 3.331921 16 H 2.628068 3.606943 2.400594 2.968629 2.628280 17 H 3.331921 4.147802 3.607003 3.606835 2.628069 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628308 2.628041 3.331922 0.000000 15 H 3.606960 3.606878 4.147803 1.070000 0.000000 16 H 2.969451 2.400469 3.606925 1.070000 1.747303 17 H 2.400531 2.968720 3.606913 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.836118 -0.162532 -1.198077 3 1 0 1.608587 0.577867 -1.197045 4 1 0 1.276680 -1.137622 -1.195953 5 1 0 0.231691 -0.046147 -2.073304 6 6 0 0.829869 -0.162532 1.202415 7 1 0 1.603759 0.576380 1.204219 8 1 0 0.221346 -0.043814 2.074484 9 1 0 1.268556 -1.138468 1.203767 10 6 0 -0.603140 1.340567 -0.001570 11 1 0 -1.206962 1.458976 -0.876943 12 1 0 -1.211973 1.458769 0.870353 13 1 0 0.170497 2.079743 0.000736 14 6 0 -1.062848 -1.015503 -0.002767 15 1 0 -0.623827 -1.991290 -0.001856 16 1 0 -1.671313 -0.897342 0.869419 17 1 0 -1.667041 -0.897053 -0.877879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474549 4.8474545 4.8474530 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 218.1374627697 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= 5.47D-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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 203 IAlg= 4 N= 135 NDim= 135 NE2= 6483476 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174447096 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0073 ********************************************************************** 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 -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01826 -0.01825 -0.01825 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04653 0.04653 Alpha virt. eigenvalues -- 0.04654 0.29301 0.29301 0.29551 0.29551 Alpha virt. eigenvalues -- 0.29551 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55884 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71206 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73305 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30450 1.30450 1.30450 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31207 1.61248 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72187 1.72187 Alpha virt. eigenvalues -- 1.72187 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91143 1.91143 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.52000 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70554 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27591 Alpha virt. eigenvalues -- 3.27591 3.27591 3.38648 3.38648 4.02694 Alpha virt. eigenvalues -- 4.34127 4.34674 4.34674 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722929 0.253286 -0.029896 -0.029899 -0.029898 0.253287 2 C 0.253286 4.926756 0.394205 0.394205 0.394205 -0.051614 3 H -0.029896 0.394205 0.498112 -0.023458 -0.023457 -0.003627 4 H -0.029899 0.394205 -0.023458 0.498115 -0.023459 -0.003626 5 H -0.029898 0.394205 -0.023457 -0.023459 0.498114 0.004622 6 C 0.253287 -0.051614 -0.003627 -0.003626 0.004622 4.926757 7 H -0.029899 -0.003615 0.003414 -0.000499 0.000028 0.394206 8 H -0.029899 0.004622 0.000026 0.000029 -0.000246 0.394206 9 H -0.029895 -0.003637 -0.000493 0.003424 0.000027 0.394205 10 C 0.253284 -0.051614 -0.003627 0.004622 -0.003626 -0.051614 11 H -0.029901 -0.003615 -0.000499 0.000028 0.003414 0.004622 12 H -0.029897 0.004622 0.000029 -0.000246 0.000026 -0.003630 13 H -0.029895 -0.003637 0.003424 0.000027 -0.000493 -0.003623 14 C 0.253276 -0.051611 0.004622 -0.003626 -0.003627 -0.051611 15 H -0.029899 -0.003615 0.000028 0.003413 -0.000499 -0.003630 16 H -0.029899 0.004622 -0.000246 0.000026 0.000029 -0.003622 17 H -0.029895 -0.003638 0.000027 -0.000493 0.003424 0.004622 7 8 9 10 11 12 1 N -0.029899 -0.029899 -0.029895 0.253284 -0.029901 -0.029897 2 C -0.003615 0.004622 -0.003637 -0.051614 -0.003615 0.004622 3 H 0.003414 0.000026 -0.000493 -0.003627 -0.000499 0.000029 4 H -0.000499 0.000029 0.003424 0.004622 0.000028 -0.000246 5 H 0.000028 -0.000246 0.000027 -0.003626 0.003414 0.000026 6 C 0.394206 0.394206 0.394205 -0.051614 0.004622 -0.003630 7 H 0.498113 -0.023459 -0.023458 -0.003629 0.000027 -0.000495 8 H -0.023459 0.498114 -0.023458 -0.003623 0.000028 0.003419 9 H -0.023458 -0.023458 0.498113 0.004622 -0.000246 0.000027 10 C -0.003629 -0.003623 0.004622 4.926749 0.394206 0.394206 11 H 0.000027 0.000028 -0.000246 0.394206 0.498116 -0.023459 12 H -0.000495 0.003419 0.000027 0.394206 -0.023459 0.498115 13 H 0.003419 -0.000497 0.000028 0.394205 -0.023459 -0.023457 14 C 0.004622 -0.003629 -0.003624 -0.051613 -0.003629 -0.003623 15 H 0.000027 -0.000495 0.003419 0.004622 0.000027 0.000028 16 H 0.000027 0.003418 -0.000497 -0.003630 -0.000495 0.003419 17 H -0.000246 0.000027 0.000028 -0.003624 0.003419 -0.000497 13 14 15 16 17 1 N -0.029895 0.253276 -0.029899 -0.029899 -0.029895 2 C -0.003637 -0.051611 -0.003615 0.004622 -0.003638 3 H 0.003424 0.004622 0.000028 -0.000246 0.000027 4 H 0.000027 -0.003626 0.003413 0.000026 -0.000493 5 H -0.000493 -0.003627 -0.000499 0.000029 0.003424 6 C -0.003623 -0.051611 -0.003630 -0.003622 0.004622 7 H 0.003419 0.004622 0.000027 0.000027 -0.000246 8 H -0.000497 -0.003629 -0.000495 0.003418 0.000027 9 H 0.000028 -0.003624 0.003419 -0.000497 0.000028 10 C 0.394205 -0.051613 0.004622 -0.003630 -0.003624 11 H -0.023459 -0.003629 0.000027 -0.000495 0.003419 12 H -0.023457 -0.003623 0.000028 0.003419 -0.000497 13 H 0.498116 0.004622 -0.000246 0.000027 0.000028 14 C 0.004622 4.926725 0.394207 0.394207 0.394206 15 H -0.000246 0.394207 0.498122 -0.023460 -0.023459 16 H 0.000027 0.394207 -0.023460 0.498123 -0.023459 17 H 0.000028 0.394206 -0.023459 -0.023459 0.498122 Mulliken charges: 1 1 N -0.377290 2 C -0.199928 3 H 0.181414 4 H 0.181416 5 H 0.181416 6 C -0.199928 7 H 0.181416 8 H 0.181416 9 H 0.181414 10 C -0.199918 11 H 0.181415 12 H 0.181413 13 H 0.181411 14 C -0.199893 15 H 0.181409 16 H 0.181408 17 H 0.181407 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377290 2 C 0.344319 6 C 0.344318 10 C 0.344322 14 C 0.344331 Electronic spatial extent (au): = 429.7057 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= -25.9621 YY= -25.9621 ZZ= -25.9620 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1144 YYY= 0.5839 ZZZ= 0.0079 XYY= -0.9153 XXY= -0.3816 XXZ= -0.0063 XZZ= 1.0300 YZZ= -0.2021 YYZ= -0.0016 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.7824 YYYY= -163.5764 ZZZZ= -164.1871 XXXY= 3.1388 XXXZ= -0.0406 YYYX= -1.4786 YYYZ= -0.0102 ZZZX= 0.0219 ZZZY= -0.0065 XXYY= -52.7124 XXZZ= -52.1015 YYZZ= -60.3077 XXYZ= 0.0167 YYXZ= 0.0187 ZZXY= -1.6604 N-N= 2.181374627697D+02 E-N=-9.219252745623D+02 KE= 2.126139572653D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005385 -0.000033809 0.000000035 2 6 0.003381529 0.004791672 -0.008287818 3 1 -0.004968892 0.013830427 0.000092833 4 1 0.014696580 -0.000045598 0.000112689 5 1 -0.004942389 -0.007017841 -0.011928587 6 6 0.003376809 0.004794326 0.008287507 7 1 -0.004951667 0.013838351 -0.000103753 8 1 -0.004961248 -0.007004891 0.011928581 9 1 0.014695386 -0.000064236 -0.000101386 10 6 -0.010153270 -0.000005917 -0.000003014 11 1 -0.004784224 -0.006945693 -0.012037785 12 1 -0.004783953 -0.006953633 0.012031605 13 1 -0.004781277 0.013897700 0.000004690 14 6 0.003393261 -0.009569032 0.000003146 15 1 0.014693749 0.000123670 -0.000004298 16 1 -0.004954349 -0.006816638 0.012036309 17 1 -0.004961431 -0.006818858 -0.012030754 ------------------------------------------------------------------- Cartesian Forces: Max 0.014696580 RMS 0.007674700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024509898 RMS 0.007803342 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 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 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.32038598D-02 EMin= 7.65814463D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03585135 RMS(Int)= 0.00000757 Iteration 2 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02451 0.00000 0.06613 0.06613 2.84403 R2 2.77790 0.02451 0.00000 0.06613 0.06613 2.84403 R3 2.77790 0.02450 0.00000 0.06612 0.06612 2.84401 R4 2.77790 0.02448 0.00000 0.06607 0.06607 2.84396 R5 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R6 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R7 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R8 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R9 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R10 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R11 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R12 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R13 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R14 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R15 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R16 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A3 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A4 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.91063 -0.00012 0.00000 -0.00067 -0.00067 1.90996 A8 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A9 1.91063 -0.00012 0.00000 -0.00072 -0.00072 1.90991 A10 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 A11 1.91063 0.00012 0.00000 0.00069 0.00069 1.91133 A12 1.91063 0.00012 0.00000 0.00070 0.00070 1.91133 A13 1.91063 -0.00012 0.00000 -0.00068 -0.00068 1.90996 A14 1.91063 -0.00012 0.00000 -0.00072 -0.00072 1.90991 A15 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90994 A16 1.91063 0.00012 0.00000 0.00069 0.00069 1.91132 A17 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 A18 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A19 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A20 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A21 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90989 A22 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A23 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A24 1.91063 0.00013 0.00000 0.00072 0.00072 1.91135 A25 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A26 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90986 A27 1.91063 -0.00013 0.00000 -0.00077 -0.00077 1.90987 A28 1.91063 0.00013 0.00000 0.00074 0.00074 1.91137 A29 1.91063 0.00013 0.00000 0.00074 0.00074 1.91138 A30 1.91063 0.00013 0.00000 0.00075 0.00075 1.91138 D1 -1.04914 0.00001 0.00000 0.00032 0.00032 -1.04882 D2 1.04526 0.00001 0.00000 0.00033 0.00033 1.04559 D3 3.13965 0.00001 0.00000 0.00032 0.00032 3.13997 D4 1.04526 0.00001 0.00000 0.00029 0.00029 1.04554 D5 3.13965 0.00001 0.00000 0.00030 0.00030 3.13996 D6 -1.04914 0.00001 0.00000 0.00029 0.00029 -1.04885 D7 3.13965 0.00001 0.00000 0.00029 0.00029 3.13994 D8 -1.04914 0.00001 0.00000 0.00030 0.00030 -1.04883 D9 1.04526 0.00001 0.00000 0.00029 0.00029 1.04555 D10 1.04678 0.00000 0.00000 0.00001 0.00001 1.04679 D11 3.14118 0.00000 0.00000 0.00000 0.00000 3.14117 D12 -1.04761 0.00000 0.00000 -0.00001 -0.00001 -1.04762 D13 -1.04761 0.00000 0.00000 0.00004 0.00004 -1.04757 D14 1.04678 0.00000 0.00000 0.00003 0.00003 1.04681 D15 3.14118 0.00000 0.00000 0.00002 0.00002 3.14120 D16 3.14118 0.00000 0.00000 0.00004 0.00004 3.14121 D17 -1.04761 0.00000 0.00000 0.00003 0.00003 -1.04759 D18 1.04678 0.00000 0.00000 0.00002 0.00002 1.04680 D19 1.04691 0.00000 0.00000 -0.00002 -0.00002 1.04689 D20 3.14130 0.00000 0.00000 -0.00001 -0.00001 3.14129 D21 -1.04749 0.00000 0.00000 -0.00001 -0.00001 -1.04750 D22 3.14130 0.00000 0.00000 -0.00004 -0.00004 3.14126 D23 -1.04749 0.00000 0.00000 -0.00004 -0.00004 -1.04752 D24 1.04691 0.00000 0.00000 -0.00004 -0.00004 1.04687 D25 -1.04749 0.00000 0.00000 -0.00003 -0.00003 -1.04752 D26 1.04691 0.00000 0.00000 -0.00003 -0.00003 1.04688 D27 3.14130 0.00000 0.00000 -0.00003 -0.00003 3.14128 D28 1.04697 0.00000 0.00000 -0.00003 -0.00003 1.04694 D29 3.14136 0.00000 0.00000 -0.00002 -0.00002 3.14134 D30 -1.04743 0.00000 0.00000 -0.00004 -0.00004 -1.04747 D31 -1.04743 0.00000 0.00000 -0.00005 -0.00005 -1.04748 D32 1.04697 0.00000 0.00000 -0.00004 -0.00004 1.04693 D33 3.14136 0.00000 0.00000 -0.00006 -0.00006 3.14130 D34 3.14136 0.00000 0.00000 -0.00004 -0.00004 3.14132 D35 -1.04743 0.00000 0.00000 -0.00003 -0.00003 -1.04746 D36 1.04697 0.00000 0.00000 -0.00005 -0.00005 1.04692 Item Value Threshold Converged? Maximum Force 0.024510 0.000002 NO RMS Force 0.007803 0.000001 NO Maximum Displacement 0.084267 0.000006 NO RMS Displacement 0.035844 0.000004 NO Predicted change in Energy=-6.832562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195106 0.073148 0.000000 2 6 0 0.306551 0.782617 -1.228825 3 1 0 -0.058585 1.809823 -1.229037 4 1 0 1.396723 0.783702 -1.227320 5 1 0 -0.055820 0.267201 -2.118493 6 6 0 0.306517 0.782639 1.228825 7 1 0 -0.056917 1.810450 1.227963 8 1 0 -0.057591 0.268444 2.118491 9 1 0 1.396689 0.781918 1.228400 10 6 0 -1.700092 0.073144 -0.000020 11 1 0 -2.062743 -0.440623 -0.890530 12 1 0 -2.062768 -0.441170 0.890163 13 1 0 -2.062727 1.101238 0.000290 14 6 0 0.306553 -1.345741 0.000019 15 1 0 1.396722 -1.344976 -0.000243 16 1 0 -0.057025 -1.858869 0.890512 17 1 0 -0.057453 -1.859047 -0.890195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504997 0.000000 3 H 2.131950 1.090172 0.000000 4 H 2.131928 1.090174 1.780688 0.000000 5 H 2.131916 1.090172 1.780680 1.780687 0.000000 6 C 1.504997 2.457650 2.688771 2.687228 3.406098 7 H 2.131949 2.687816 2.457000 3.032440 3.685157 8 H 2.131914 3.406097 3.685348 3.684422 4.236984 9 H 2.131932 2.688189 3.035359 2.455720 3.684618 10 C 1.504987 2.457627 2.687207 3.406086 2.688720 11 H 2.131918 2.687808 3.032448 3.685147 2.456959 12 H 2.131919 3.406088 3.684390 4.236995 3.685328 13 H 2.131895 2.688070 2.455590 3.684515 3.035215 14 C 1.504961 2.457634 3.406096 2.688747 2.687190 15 H 2.131898 2.687851 3.685188 2.457028 3.032487 16 H 2.131846 3.406057 4.236955 3.685346 3.684330 17 H 2.131847 2.688040 3.684484 3.035194 2.455534 6 7 8 9 10 6 C 0.000000 7 H 1.090175 0.000000 8 H 1.090172 1.780680 0.000000 9 H 1.090172 1.780688 1.780688 0.000000 10 C 2.457626 2.688159 2.687757 3.406087 0.000000 11 H 3.406087 3.684926 3.684782 4.236997 1.090175 12 H 2.688106 3.034360 2.456232 3.684860 1.090173 13 H 2.687772 2.456305 3.033296 3.684803 1.090174 14 C 2.457634 3.406097 2.688144 2.687797 2.457613 15 H 2.688103 3.684870 3.034334 2.456266 3.406072 16 H 2.687784 3.684803 2.456297 3.033350 2.688009 17 H 3.406057 4.236956 3.684889 3.684789 2.687757 11 12 13 14 15 11 H 0.000000 12 H 1.780694 0.000000 13 H 1.780701 1.780700 0.000000 14 C 2.688100 2.687804 3.406052 0.000000 15 H 3.684884 3.684802 4.236950 1.090169 0.000000 16 H 3.034212 2.456192 3.684775 1.090168 1.780705 17 H 2.456240 3.033371 3.684748 1.090167 1.780705 16 17 16 H 0.000000 17 H 1.780707 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 7 0 -0.000001 0.000006 0.000020 2 6 0 -1.242005 -0.848882 -0.042747 3 1 0 -1.236701 -1.453985 -0.949553 4 1 0 -1.265548 -1.501391 0.830270 5 1 0 -2.121668 -0.204941 -0.039858 6 6 0 1.214987 -0.888147 -0.001639 7 1 0 1.219600 -1.494742 -0.907455 8 1 0 2.114218 -0.272577 0.028917 9 1 0 1.189520 -1.539177 0.872424 10 6 0 0.034555 0.899566 -1.206041 11 1 0 -0.845949 1.542366 -1.204378 12 1 0 0.934270 1.514368 -1.174257 13 1 0 0.040320 0.292248 -2.111365 14 6 0 -0.007538 0.837463 1.250426 15 1 0 -0.032846 0.185242 2.123602 16 1 0 0.892505 1.451849 1.280783 17 1 0 -0.887715 1.480698 1.250733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312712 4.6312245 4.6311864 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 213.3560303233 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= 6.00D-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= 0.551770 0.433888 -0.551049 0.451260 Ang= 113.02 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181101347 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005098 0.000019426 -0.000004512 2 6 0.001595487 0.002259170 -0.003916781 3 1 -0.000657112 -0.000074443 0.001132222 4 1 0.000148022 -0.000654727 0.001124125 5 1 -0.000665308 -0.000932829 0.000627026 6 6 0.001594294 0.002263224 0.003917350 7 1 -0.000659791 -0.000074994 -0.001128168 8 1 -0.000661621 -0.000936479 -0.000628333 9 1 0.000149769 -0.000648388 -0.001125546 10 6 -0.004797543 -0.000001021 0.000000887 11 1 0.001174470 -0.000287185 -0.000495929 12 1 0.001170397 -0.000288224 0.000494576 13 1 0.001173707 0.000569835 -0.000000516 14 6 0.001599917 -0.004515326 0.000002693 15 1 0.000150660 0.001294358 0.000000774 16 1 -0.000659872 0.001003587 0.000495772 17 1 -0.000660575 0.001004016 -0.000495639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797543 RMS 0.001484703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001345473 RMS 0.000778368 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 Update second derivatives using D2CorX and points 1 2 DE= -6.65D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6072D-01 Trust test= 9.74D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06072 0.06072 0.06072 Eigenvalues --- 0.06072 0.06072 0.06072 0.06072 0.06073 Eigenvalues --- 0.14614 0.14614 0.15695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35347 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38473 RFO step: Lambda=-2.92439420D-04 EMin= 7.65814274D-03 Quartic linear search produced a step of 0.03642. Iteration 1 RMS(Cart)= 0.00520980 RMS(Int)= 0.00004435 Iteration 2 RMS(Cart)= 0.00004680 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84403 0.00127 0.00241 0.00282 0.00522 2.84926 R2 2.84403 0.00127 0.00241 0.00283 0.00524 2.84927 R3 2.84401 0.00128 0.00241 0.00285 0.00526 2.84928 R4 2.84396 0.00129 0.00241 0.00288 0.00529 2.84925 R5 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R6 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R7 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R8 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R9 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R10 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R11 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R12 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R13 2.06013 0.00015 0.00139 -0.00008 0.00130 2.06144 R14 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 R15 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 R16 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 A1 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91060 A2 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A3 1.91065 0.00000 0.00000 0.00002 0.00002 1.91067 A4 1.91062 0.00000 0.00000 0.00002 0.00002 1.91064 A5 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A6 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A7 1.90996 -0.00135 -0.00002 -0.00870 -0.00876 1.90120 A8 1.90993 -0.00134 -0.00003 -0.00868 -0.00875 1.90118 A9 1.90991 -0.00134 -0.00003 -0.00862 -0.00869 1.90123 A10 1.91134 0.00134 0.00003 0.00864 0.00862 1.91996 A11 1.91133 0.00134 0.00003 0.00867 0.00865 1.91998 A12 1.91133 0.00134 0.00003 0.00865 0.00863 1.91997 A13 1.90996 -0.00134 -0.00002 -0.00867 -0.00874 1.90122 A14 1.90991 -0.00134 -0.00003 -0.00864 -0.00871 1.90120 A15 1.90994 -0.00134 -0.00003 -0.00866 -0.00873 1.90121 A16 1.91132 0.00134 0.00003 0.00867 0.00865 1.91997 A17 1.91134 0.00134 0.00003 0.00862 0.00861 1.91994 A18 1.91134 0.00134 0.00003 0.00865 0.00863 1.91997 A19 1.90992 -0.00134 -0.00003 -0.00867 -0.00874 1.90119 A20 1.90993 -0.00133 -0.00003 -0.00861 -0.00868 1.90125 A21 1.90989 -0.00134 -0.00003 -0.00863 -0.00870 1.90119 A22 1.91134 0.00133 0.00003 0.00861 0.00860 1.91994 A23 1.91135 0.00134 0.00003 0.00863 0.00861 1.91996 A24 1.91135 0.00133 0.00003 0.00864 0.00862 1.91998 A25 1.90993 -0.00134 -0.00003 -0.00863 -0.00870 1.90124 A26 1.90986 -0.00133 -0.00003 -0.00860 -0.00866 1.90120 A27 1.90987 -0.00133 -0.00003 -0.00860 -0.00867 1.90120 A28 1.91137 0.00133 0.00003 0.00860 0.00859 1.91996 A29 1.91138 0.00133 0.00003 0.00861 0.00859 1.91997 A30 1.91138 0.00133 0.00003 0.00858 0.00857 1.91995 D1 -1.04882 0.00001 0.00001 0.00062 0.00063 -1.04819 D2 1.04559 0.00000 0.00001 0.00057 0.00059 1.04618 D3 3.13997 0.00000 0.00001 0.00059 0.00060 3.14058 D4 1.04554 0.00001 0.00001 0.00063 0.00064 1.04618 D5 3.13996 0.00000 0.00001 0.00058 0.00059 3.14055 D6 -1.04885 0.00001 0.00001 0.00060 0.00061 -1.04824 D7 3.13994 0.00001 0.00001 0.00062 0.00063 3.14057 D8 -1.04883 0.00000 0.00001 0.00058 0.00059 -1.04824 D9 1.04555 0.00000 0.00001 0.00059 0.00060 1.04615 D10 1.04679 0.00000 0.00000 -0.00006 -0.00006 1.04673 D11 3.14117 0.00000 0.00000 -0.00004 -0.00004 3.14114 D12 -1.04762 0.00000 0.00000 -0.00002 -0.00002 -1.04765 D13 -1.04757 0.00000 0.00000 -0.00006 -0.00006 -1.04763 D14 1.04681 0.00000 0.00000 -0.00003 -0.00003 1.04678 D15 3.14120 0.00000 0.00000 -0.00002 -0.00002 3.14118 D16 3.14121 0.00000 0.00000 -0.00006 -0.00006 3.14116 D17 -1.04759 0.00000 0.00000 -0.00003 -0.00003 -1.04762 D18 1.04680 0.00000 0.00000 -0.00002 -0.00002 1.04678 D19 1.04689 0.00000 0.00000 0.00000 0.00000 1.04689 D20 3.14129 0.00000 0.00000 -0.00002 -0.00002 3.14127 D21 -1.04750 0.00000 0.00000 0.00001 0.00001 -1.04749 D22 3.14126 0.00000 0.00000 -0.00003 -0.00003 3.14123 D23 -1.04752 0.00000 0.00000 -0.00005 -0.00005 -1.04758 D24 1.04687 0.00000 0.00000 -0.00002 -0.00002 1.04685 D25 -1.04752 0.00000 0.00000 -0.00002 -0.00002 -1.04753 D26 1.04688 0.00000 0.00000 -0.00004 -0.00004 1.04685 D27 3.14128 0.00000 0.00000 0.00000 0.00000 3.14127 D28 1.04694 0.00000 0.00000 0.00001 0.00001 1.04695 D29 3.14134 0.00000 0.00000 0.00001 0.00001 3.14135 D30 -1.04747 0.00000 0.00000 0.00000 0.00000 -1.04747 D31 -1.04748 0.00000 0.00000 0.00004 0.00004 -1.04744 D32 1.04693 0.00000 0.00000 0.00004 0.00004 1.04697 D33 3.14130 0.00000 0.00000 0.00004 0.00003 3.14133 D34 3.14132 0.00000 0.00000 0.00001 0.00001 3.14134 D35 -1.04746 0.00000 0.00000 0.00001 0.00001 -1.04744 D36 1.04692 0.00000 0.00000 0.00001 0.00001 1.04692 Item Value Threshold Converged? Maximum Force 0.001345 0.000002 NO RMS Force 0.000778 0.000001 NO Maximum Displacement 0.013053 0.000006 NO RMS Displacement 0.005237 0.000004 NO Predicted change in Energy=-1.527376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195112 0.073153 0.000002 2 6 0 0.307464 0.783945 -1.231070 3 1 0 -0.061905 1.810340 -1.222691 4 1 0 1.398282 0.779781 -1.221578 5 1 0 -0.060054 0.262247 -2.115803 6 6 0 0.307411 0.784008 1.231068 7 1 0 -0.060717 1.810845 1.221885 8 1 0 -0.061402 0.263212 2.115793 9 1 0 1.398231 0.778544 1.222408 10 6 0 -1.702883 0.073084 -0.000051 11 1 0 -2.056721 -0.442590 -0.893849 12 1 0 -2.056849 -0.443147 0.893374 13 1 0 -2.056827 1.104932 0.000237 14 6 0 0.307524 -1.348357 0.000057 15 1 0 1.398341 -1.338069 -0.000168 16 1 0 -0.060739 -1.853914 0.893804 17 1 0 -0.061116 -1.854114 -0.893420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507762 0.000000 3 H 2.128506 1.090866 0.000000 4 H 2.128494 1.090867 1.787232 0.000000 5 H 2.128527 1.090867 1.787245 1.787239 0.000000 6 C 1.507769 2.462138 2.685271 2.684304 3.407171 7 H 2.128528 2.684598 2.444576 3.026927 3.679445 8 H 2.128515 3.407157 3.679549 3.679072 4.231597 9 H 2.128520 2.685025 3.029044 2.443987 3.679241 10 C 1.507772 2.462159 2.684346 3.407166 2.685346 11 H 2.128509 2.684675 3.027065 3.679490 2.444719 12 H 2.128554 3.407197 3.679094 4.231608 3.679663 13 H 2.128509 2.684963 2.443945 3.679176 3.029002 14 C 1.507758 2.462191 3.407191 2.685352 2.684403 15 H 2.128530 2.684786 3.679586 2.444817 3.027183 16 H 2.128504 3.407193 4.231585 3.679665 3.679114 17 H 2.128501 2.684998 3.679218 3.029016 2.444014 6 7 8 9 10 6 C 0.000000 7 H 1.090869 0.000000 8 H 1.090867 1.787243 0.000000 9 H 1.090868 1.787225 1.787241 0.000000 10 C 2.462184 2.685079 2.684661 3.407197 0.000000 11 H 3.407189 3.679447 3.679321 4.231597 1.090869 12 H 2.685083 3.028686 2.444393 3.679452 1.090868 13 H 2.684689 2.444420 3.027506 3.679356 1.090865 14 C 2.462188 3.407201 2.685070 2.684678 2.462160 15 H 2.685010 3.679391 3.028571 2.444329 3.407190 16 H 2.684756 3.679415 2.444480 3.027608 2.684946 17 H 3.407191 4.231600 3.679461 3.679309 2.684698 11 12 13 14 15 11 H 0.000000 12 H 1.787223 0.000000 13 H 1.787236 1.787244 0.000000 14 C 2.684984 2.684712 3.407166 0.000000 15 H 3.679403 3.679353 4.231600 1.090866 0.000000 16 H 3.028446 2.444324 3.679348 1.090867 1.787232 17 H 2.444349 3.027608 3.679326 1.090865 1.787238 16 17 16 H 0.000000 17 H 1.787224 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 7 0 0.000010 -0.000013 0.000005 2 6 0 -0.767501 0.452372 1.216401 3 1 0 -1.538413 1.158953 0.905870 4 1 0 -1.226643 -0.417158 1.688731 5 1 0 -0.077934 0.933850 1.911144 6 6 0 -0.942133 -0.669087 -0.968537 7 1 0 -1.712724 0.044691 -1.262998 8 1 0 -0.378310 -0.992222 -1.844709 9 1 0 -1.398815 -1.530881 -0.479921 10 6 0 0.638987 1.193562 -0.663668 11 1 0 1.317960 1.670793 0.044317 12 1 0 1.191780 0.856570 -1.541648 13 1 0 -0.142811 1.893838 -0.960975 14 6 0 1.070642 -0.976842 0.415800 15 1 0 0.599139 -1.836061 0.894775 16 1 0 1.619832 -1.298316 -0.470221 17 1 0 1.746910 -0.484001 1.115627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248921 4.6248003 4.6247355 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 213.2111318408 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= 6.00D-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= 0.615450 -0.303155 -0.445219 0.575411 Ang=-104.03 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181263829 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -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 7 0.000001050 0.000017926 0.000012951 2 6 0.000467674 0.000646012 -0.001135026 3 1 0.000143659 -0.000433231 0.000023061 4 1 -0.000454908 -0.000011742 0.000019060 5 1 0.000131763 0.000203337 0.000387649 6 6 0.000456676 0.000644109 0.001131459 7 1 0.000136016 -0.000433413 -0.000017910 8 1 0.000144399 0.000195586 -0.000388413 9 1 -0.000456970 -0.000011773 -0.000024454 10 6 -0.001390083 -0.000000084 -0.000011058 11 1 0.000177121 0.000210987 0.000366080 12 1 0.000177186 0.000209634 -0.000360840 13 1 0.000176921 -0.000422421 0.000003603 14 6 0.000461694 -0.001309290 0.000002361 15 1 -0.000453428 0.000030367 -0.000005071 16 1 0.000141329 0.000234955 -0.000366166 17 1 0.000139901 0.000229042 0.000362713 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390083 RMS 0.000446871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864818 RMS 0.000258114 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= -1.62D-04 DEPred=-1.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3198D-01 Trust test= 1.06D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06161 0.06161 0.06161 Eigenvalues --- 0.06161 0.06161 0.06161 0.06162 0.06162 Eigenvalues --- 0.14450 0.14614 0.14618 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.34090 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.47601092D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05970 -0.05970 Iteration 1 RMS(Cart)= 0.00088531 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84926 0.00086 0.00031 0.00268 0.00299 2.85225 R2 2.84927 0.00085 0.00031 0.00265 0.00296 2.85223 R3 2.84928 0.00086 0.00031 0.00267 0.00298 2.85226 R4 2.84925 0.00086 0.00032 0.00268 0.00300 2.85225 R5 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R6 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R7 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R8 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06032 R9 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R10 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R11 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R12 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06032 R13 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R14 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R15 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06031 R16 2.06144 -0.00045 0.00008 -0.00120 -0.00112 2.06031 A1 1.91060 0.00001 0.00000 0.00006 0.00006 1.91065 A2 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A3 1.91067 0.00000 0.00000 -0.00004 -0.00004 1.91063 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A5 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91062 A6 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A7 1.90120 -0.00003 -0.00052 -0.00013 -0.00066 1.90054 A8 1.90118 -0.00003 -0.00052 -0.00011 -0.00063 1.90055 A9 1.90123 -0.00003 -0.00052 -0.00016 -0.00068 1.90055 A10 1.91996 0.00003 0.00051 0.00012 0.00063 1.92059 A11 1.91998 0.00003 0.00052 0.00011 0.00062 1.92060 A12 1.91997 0.00003 0.00052 0.00016 0.00068 1.92064 A13 1.90122 -0.00003 -0.00052 -0.00013 -0.00065 1.90057 A14 1.90120 -0.00003 -0.00052 -0.00014 -0.00067 1.90053 A15 1.90121 -0.00003 -0.00052 -0.00016 -0.00068 1.90053 A16 1.91997 0.00003 0.00052 0.00013 0.00065 1.92062 A17 1.91994 0.00003 0.00051 0.00015 0.00066 1.92060 A18 1.91997 0.00003 0.00052 0.00013 0.00065 1.92062 A19 1.90119 -0.00003 -0.00052 -0.00014 -0.00066 1.90052 A20 1.90125 -0.00003 -0.00052 -0.00016 -0.00068 1.90057 A21 1.90119 -0.00003 -0.00052 -0.00015 -0.00067 1.90052 A22 1.91994 0.00003 0.00051 0.00016 0.00067 1.92061 A23 1.91996 0.00003 0.00051 0.00016 0.00067 1.92063 A24 1.91998 0.00003 0.00051 0.00013 0.00064 1.92062 A25 1.90124 -0.00004 -0.00052 -0.00020 -0.00072 1.90051 A26 1.90120 -0.00003 -0.00052 -0.00014 -0.00065 1.90055 A27 1.90120 -0.00002 -0.00052 -0.00007 -0.00059 1.90061 A28 1.91996 0.00003 0.00051 0.00015 0.00066 1.92062 A29 1.91997 0.00003 0.00051 0.00013 0.00064 1.92061 A30 1.91995 0.00003 0.00051 0.00012 0.00063 1.92058 D1 -1.04819 0.00000 0.00004 0.00033 0.00036 -1.04783 D2 1.04618 0.00000 0.00003 0.00033 0.00036 1.04654 D3 3.14058 0.00000 0.00004 0.00037 0.00040 3.14098 D4 1.04618 0.00000 0.00004 0.00036 0.00040 1.04658 D5 3.14055 0.00000 0.00004 0.00036 0.00040 3.14095 D6 -1.04824 0.00000 0.00004 0.00040 0.00044 -1.04780 D7 3.14057 0.00000 0.00004 0.00035 0.00039 3.14097 D8 -1.04824 0.00000 0.00004 0.00036 0.00039 -1.04785 D9 1.04615 0.00001 0.00004 0.00039 0.00043 1.04658 D10 1.04673 0.00000 0.00000 0.00031 0.00031 1.04704 D11 3.14114 0.00000 0.00000 0.00031 0.00031 3.14145 D12 -1.04765 0.00000 0.00000 0.00030 0.00030 -1.04735 D13 -1.04763 0.00000 0.00000 0.00028 0.00027 -1.04736 D14 1.04678 0.00000 0.00000 0.00028 0.00028 1.04706 D15 3.14118 0.00000 0.00000 0.00026 0.00026 3.14144 D16 3.14116 0.00000 0.00000 0.00028 0.00028 3.14143 D17 -1.04762 0.00000 0.00000 0.00028 0.00028 -1.04734 D18 1.04678 0.00000 0.00000 0.00027 0.00027 1.04705 D19 1.04689 0.00000 0.00000 -0.00005 -0.00005 1.04684 D20 3.14127 0.00000 0.00000 -0.00004 -0.00004 3.14123 D21 -1.04749 0.00000 0.00000 -0.00007 -0.00007 -1.04756 D22 3.14123 0.00000 0.00000 0.00002 0.00002 3.14125 D23 -1.04758 0.00000 0.00000 0.00003 0.00003 -1.04754 D24 1.04685 0.00000 0.00000 0.00001 0.00000 1.04686 D25 -1.04753 0.00000 0.00000 -0.00001 -0.00001 -1.04754 D26 1.04685 0.00000 0.00000 0.00000 0.00000 1.04685 D27 3.14127 0.00000 0.00000 -0.00003 -0.00003 3.14125 D28 1.04695 0.00000 0.00000 -0.00016 -0.00016 1.04679 D29 3.14135 0.00000 0.00000 -0.00018 -0.00018 3.14117 D30 -1.04747 0.00000 0.00000 -0.00015 -0.00015 -1.04762 D31 -1.04744 0.00000 0.00000 -0.00019 -0.00019 -1.04762 D32 1.04697 0.00000 0.00000 -0.00020 -0.00020 1.04676 D33 3.14133 0.00000 0.00000 -0.00018 -0.00018 3.14116 D34 3.14134 0.00000 0.00000 -0.00018 -0.00018 3.14116 D35 -1.04744 0.00000 0.00000 -0.00019 -0.00019 -1.04764 D36 1.04692 0.00000 0.00000 -0.00017 -0.00017 1.04676 Item Value Threshold Converged? Maximum Force 0.000865 0.000002 NO RMS Force 0.000258 0.000001 NO Maximum Displacement 0.002999 0.000006 NO RMS Displacement 0.000885 0.000004 NO Predicted change in Energy=-8.474621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195121 0.073178 0.000006 2 6 0 0.308030 0.784657 -1.232373 3 1 0 -0.061140 1.810476 -1.223235 4 1 0 1.398243 0.779799 -1.222449 5 1 0 -0.059963 0.262970 -2.116174 6 6 0 0.307872 0.784746 1.232385 7 1 0 -0.060621 1.810814 1.222742 8 1 0 -0.060878 0.263572 2.116169 9 1 0 1.398082 0.779153 1.222998 10 6 0 -1.704470 0.073102 -0.000112 11 1 0 -2.057388 -0.442406 -0.893634 12 1 0 -2.057575 -0.442959 0.893023 13 1 0 -2.057529 1.104617 0.000179 14 6 0 0.308067 -1.349821 0.000096 15 1 0 1.398280 -1.338730 -0.000263 16 1 0 -0.060194 -1.854441 0.893642 17 1 0 -0.060768 -1.854827 -0.893000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509344 0.000000 3 H 2.128961 1.090263 0.000000 4 H 2.128971 1.090269 1.786643 0.000000 5 H 2.128968 1.090267 1.786649 1.786680 0.000000 6 C 1.509335 2.464758 2.686701 2.686102 3.408871 7 H 2.128980 2.686352 2.445977 3.028239 3.680242 8 H 2.128948 3.408864 3.680290 3.679932 4.232344 9 H 2.128945 2.686464 3.029359 2.445447 3.680002 10 C 1.509349 2.464738 2.686081 3.408865 2.686666 11 H 2.128957 2.686192 3.028056 3.680121 2.445785 12 H 2.128994 3.408876 3.679983 4.232380 3.680225 13 H 2.128950 2.686527 2.445516 3.680038 3.029453 14 C 1.509346 2.464746 3.408860 2.686705 2.686102 15 H 2.128946 2.686170 3.680090 2.445793 3.028035 16 H 2.128968 3.408866 4.232350 3.680231 3.680003 17 H 2.129016 2.686645 3.680149 3.029605 2.445653 6 7 8 9 10 6 C 0.000000 7 H 1.090273 0.000000 8 H 1.090263 1.786665 0.000000 9 H 1.090265 1.786656 1.786657 0.000000 10 C 2.464753 2.686495 2.686321 3.408862 0.000000 11 H 3.408858 3.680099 3.680132 4.232329 1.090267 12 H 2.686590 3.029197 2.445828 3.680219 1.090272 13 H 2.686219 2.445612 3.028430 3.680008 1.090262 14 C 2.464734 3.408872 2.686433 2.686289 2.464755 15 H 2.686552 3.680185 3.029158 2.445771 3.408860 16 H 2.686174 3.680001 2.445517 3.028343 2.686608 17 H 3.408886 4.232409 3.680042 3.680155 2.686245 11 12 13 14 15 11 H 0.000000 12 H 1.786658 0.000000 13 H 1.786668 1.786662 0.000000 14 C 2.686547 2.686258 3.408857 0.000000 15 H 3.680101 3.680122 4.232323 1.090269 0.000000 16 H 3.029353 2.445775 3.680169 1.090267 1.786664 17 H 2.445694 3.028281 3.680098 1.090271 1.786660 16 17 16 H 0.000000 17 H 1.786641 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 7 0 -0.000003 0.000006 0.000005 2 6 0 0.875138 -0.655153 1.040685 3 1 0 1.485209 0.109987 1.521361 4 1 0 0.239572 -1.144640 1.779023 5 1 0 1.514725 -1.390494 0.551927 6 6 0 -0.892279 1.020801 0.663263 7 1 0 -0.269031 1.773009 1.147454 8 1 0 -1.519638 1.487909 -0.096278 9 1 0 -1.514285 0.517760 1.404030 10 6 0 0.867460 0.683017 -1.029140 11 1 0 1.507789 -0.062193 -1.501711 12 1 0 0.226419 1.152352 -1.775789 13 1 0 1.476862 1.438135 -0.532051 14 6 0 -0.850313 -1.048667 -0.674815 15 1 0 -1.472216 -1.535945 0.076506 16 1 0 -1.478426 -0.565592 -1.423676 17 1 0 -0.197000 -1.780322 -1.150792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177514 4.6177038 4.6176934 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 213.0923026170 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= 0.624492 -0.281385 -0.501768 0.528262 Ang=-102.71 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181276493 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -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 7 -0.000008045 -0.000001077 -0.000001367 2 6 0.000035445 0.000054931 -0.000098054 3 1 0.000017494 -0.000060793 0.000007928 4 1 -0.000067766 -0.000001757 -0.000001491 5 1 0.000025818 0.000029912 0.000064214 6 6 0.000047257 0.000058463 0.000093881 7 1 0.000019914 -0.000067781 -0.000001878 8 1 0.000017318 0.000025286 -0.000057738 9 1 -0.000074324 0.000000917 -0.000002061 10 6 -0.000111116 0.000003163 -0.000000310 11 1 0.000025046 0.000029065 0.000053639 12 1 0.000023830 0.000028873 -0.000058515 13 1 0.000024422 -0.000066251 -0.000000729 14 6 0.000041558 -0.000111910 0.000009226 15 1 -0.000066123 0.000001164 -0.000000176 16 1 0.000019878 0.000038647 -0.000057071 17 1 0.000029393 0.000039149 0.000050500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111910 RMS 0.000047047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074040 RMS 0.000027922 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= -1.27D-05 DEPred=-8.47D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-03 DXNew= 8.4853D-01 2.3965D-02 Trust test= 1.49D+00 RLast= 7.99D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06168 0.06168 0.06168 Eigenvalues --- 0.06168 0.06168 0.06168 0.06168 0.06168 Eigenvalues --- 0.14356 0.14614 0.14638 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.33877 Eigenvalues --- 0.35740 0.35740 0.35741 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.10627802D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09803 -0.10146 0.00342 Iteration 1 RMS(Cart)= 0.00012767 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85225 0.00004 0.00028 -0.00011 0.00016 2.85241 R2 2.85223 0.00004 0.00027 -0.00011 0.00016 2.85239 R3 2.85226 0.00004 0.00027 -0.00011 0.00016 2.85242 R4 2.85225 0.00004 0.00028 -0.00011 0.00017 2.85242 R5 2.06030 -0.00006 -0.00012 -0.00006 -0.00018 2.06012 R6 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R7 2.06031 -0.00007 -0.00012 -0.00009 -0.00021 2.06010 R8 2.06032 -0.00007 -0.00012 -0.00008 -0.00020 2.06012 R9 2.06030 -0.00007 -0.00012 -0.00007 -0.00018 2.06012 R10 2.06030 -0.00007 -0.00012 -0.00009 -0.00020 2.06010 R11 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R12 2.06032 -0.00007 -0.00012 -0.00008 -0.00019 2.06012 R13 2.06030 -0.00007 -0.00012 -0.00008 -0.00019 2.06010 R14 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R15 2.06031 -0.00007 -0.00012 -0.00008 -0.00020 2.06011 R16 2.06031 -0.00007 -0.00011 -0.00008 -0.00019 2.06012 A1 1.91065 0.00000 0.00001 0.00001 0.00001 1.91067 A2 1.91062 0.00000 0.00000 -0.00004 -0.00004 1.91058 A3 1.91063 0.00000 0.00000 0.00003 0.00002 1.91065 A4 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 A5 1.91062 0.00000 0.00000 -0.00003 -0.00003 1.91059 A6 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A7 1.90054 -0.00001 -0.00003 -0.00005 -0.00009 1.90045 A8 1.90055 0.00000 -0.00003 0.00003 -0.00001 1.90054 A9 1.90055 -0.00001 -0.00004 -0.00006 -0.00010 1.90045 A10 1.92059 0.00001 0.00003 0.00005 0.00008 1.92067 A11 1.92060 0.00001 0.00003 0.00006 0.00009 1.92069 A12 1.92064 0.00000 0.00004 -0.00002 0.00002 1.92067 A13 1.90057 0.00000 -0.00003 -0.00002 -0.00005 1.90052 A14 1.90053 -0.00001 -0.00004 -0.00006 -0.00010 1.90044 A15 1.90053 0.00000 -0.00004 -0.00001 -0.00005 1.90048 A16 1.92062 0.00001 0.00003 0.00003 0.00007 1.92069 A17 1.92060 0.00000 0.00004 0.00002 0.00005 1.92066 A18 1.92062 0.00001 0.00003 0.00004 0.00007 1.92069 A19 1.90052 0.00000 -0.00004 -0.00001 -0.00005 1.90048 A20 1.90057 0.00000 -0.00004 0.00000 -0.00004 1.90053 A21 1.90052 0.00000 -0.00004 -0.00001 -0.00005 1.90047 A22 1.92061 0.00000 0.00004 -0.00001 0.00003 1.92064 A23 1.92063 0.00000 0.00004 0.00001 0.00005 1.92068 A24 1.92062 0.00000 0.00003 0.00002 0.00005 1.92067 A25 1.90051 0.00000 -0.00004 0.00003 -0.00002 1.90050 A26 1.90055 -0.00001 -0.00003 -0.00006 -0.00009 1.90045 A27 1.90061 -0.00001 -0.00003 -0.00005 -0.00008 1.90053 A28 1.92062 0.00000 0.00004 0.00004 0.00007 1.92069 A29 1.92061 0.00000 0.00003 -0.00001 0.00002 1.92063 A30 1.92058 0.00001 0.00003 0.00006 0.00009 1.92067 D1 -1.04783 0.00000 0.00003 0.00001 0.00004 -1.04779 D2 1.04654 0.00000 0.00003 0.00005 0.00008 1.04662 D3 3.14098 0.00000 0.00004 0.00001 0.00005 3.14102 D4 1.04658 0.00000 0.00004 0.00001 0.00005 1.04663 D5 3.14095 0.00000 0.00004 0.00005 0.00009 3.14104 D6 -1.04780 0.00000 0.00004 0.00001 0.00005 -1.04775 D7 3.14097 0.00000 0.00004 0.00002 0.00006 3.14102 D8 -1.04785 0.00000 0.00004 0.00007 0.00010 -1.04775 D9 1.04658 0.00000 0.00004 0.00002 0.00006 1.04665 D10 1.04704 0.00000 0.00003 0.00001 0.00004 1.04708 D11 3.14145 0.00000 0.00003 0.00001 0.00004 3.14148 D12 -1.04735 0.00000 0.00003 0.00001 0.00004 -1.04732 D13 -1.04736 0.00000 0.00003 0.00004 0.00007 -1.04729 D14 1.04706 0.00000 0.00003 0.00004 0.00006 1.04712 D15 3.14144 0.00000 0.00003 0.00004 0.00006 3.14150 D16 3.14143 0.00000 0.00003 0.00003 0.00006 3.14149 D17 -1.04734 0.00000 0.00003 0.00003 0.00005 -1.04729 D18 1.04705 0.00000 0.00003 0.00003 0.00005 1.04710 D19 1.04684 0.00000 0.00000 0.00000 -0.00001 1.04683 D20 3.14123 0.00000 0.00000 -0.00002 -0.00002 3.14120 D21 -1.04756 0.00000 -0.00001 0.00000 -0.00001 -1.04757 D22 3.14125 0.00000 0.00000 -0.00001 0.00000 3.14125 D23 -1.04754 0.00000 0.00000 -0.00002 -0.00002 -1.04756 D24 1.04686 0.00000 0.00000 -0.00001 0.00000 1.04685 D25 -1.04754 0.00000 0.00000 -0.00002 -0.00002 -1.04757 D26 1.04685 0.00000 0.00000 -0.00004 -0.00004 1.04681 D27 3.14125 0.00000 0.00000 -0.00002 -0.00003 3.14122 D28 1.04679 0.00000 -0.00002 0.00028 0.00026 1.04705 D29 3.14117 0.00000 -0.00002 0.00030 0.00028 3.14146 D30 -1.04762 0.00000 -0.00001 0.00031 0.00029 -1.04733 D31 -1.04762 0.00000 -0.00002 0.00027 0.00025 -1.04737 D32 1.04676 0.00000 -0.00002 0.00029 0.00027 1.04703 D33 3.14116 0.00000 -0.00002 0.00030 0.00028 3.14144 D34 3.14116 0.00000 -0.00002 0.00026 0.00024 3.14140 D35 -1.04764 0.00000 -0.00002 0.00028 0.00026 -1.04738 D36 1.04676 0.00000 -0.00002 0.00029 0.00027 1.04703 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000028 0.000001 NO Maximum Displacement 0.000538 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-9.960070D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195112 0.073180 0.000007 2 6 0 0.308023 0.784694 -1.232462 3 1 0 -0.061131 1.810418 -1.223214 4 1 0 1.398136 0.779764 -1.222612 5 1 0 -0.060050 0.263009 -2.116096 6 6 0 0.307937 0.784786 1.232449 7 1 0 -0.060588 1.810731 1.222796 8 1 0 -0.060775 0.263559 2.116098 9 1 0 1.398038 0.779206 1.222973 10 6 0 -1.704548 0.073118 -0.000112 11 1 0 -2.057387 -0.442350 -0.893569 12 1 0 -2.057589 -0.442911 0.892943 13 1 0 -2.057513 1.104556 0.000179 14 6 0 0.308118 -1.349899 0.000133 15 1 0 1.398230 -1.338783 0.000021 16 1 0 -0.060372 -1.854447 0.893497 17 1 0 -0.060488 -1.854731 -0.893031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509429 0.000000 3 H 2.128900 1.090169 0.000000 4 H 2.128966 1.090169 1.786535 0.000000 5 H 2.128889 1.090157 1.786537 1.786521 0.000000 6 C 1.509421 2.464911 2.686710 2.686240 3.408873 7 H 2.128942 2.686432 2.446011 3.028331 3.680169 8 H 2.128880 3.408878 3.680188 3.679929 4.232194 9 H 2.128907 2.686508 3.029259 2.445585 3.679927 10 C 1.509437 2.464847 2.686077 3.408886 2.686600 11 H 2.128924 2.686196 3.027980 3.680009 2.445702 12 H 2.128968 3.408882 3.679871 4.232321 3.680054 13 H 2.128914 2.686536 2.445501 3.679975 3.029303 14 C 1.509435 2.464910 3.408889 2.686766 2.686158 15 H 2.128939 2.686397 3.680151 2.446033 3.028246 16 H 2.128903 3.408884 4.232223 3.680250 3.679847 17 H 2.128963 2.686555 3.679992 3.029319 2.445549 6 7 8 9 10 6 C 0.000000 7 H 1.090168 0.000000 8 H 1.090166 1.786541 0.000000 9 H 1.090157 1.786515 1.786533 0.000000 10 C 2.464909 2.686524 2.686374 3.408892 0.000000 11 H 3.408895 3.680025 3.680062 4.232246 1.090168 12 H 2.686673 3.029145 2.445909 3.680197 1.090170 13 H 2.686279 2.445647 3.028424 3.679934 1.090160 14 C 2.464849 3.408875 2.686380 2.686326 2.464914 15 H 2.686478 3.680050 3.028858 2.445708 3.408915 16 H 2.686279 3.679942 2.445548 3.028472 2.686514 17 H 3.408879 4.232297 3.679947 3.680000 2.686417 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 H 1.786534 1.786527 0.000000 14 C 2.686626 2.686318 3.408894 0.000000 15 H 3.680134 3.680025 4.232266 1.090169 0.000000 16 H 3.029140 2.445672 3.679985 1.090163 1.786542 17 H 2.445899 3.028424 3.680124 1.090169 1.786507 16 17 16 H 0.000000 17 H 1.786529 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 7 0 -0.000005 0.000005 0.000008 2 6 0 0.829575 -0.697702 1.050427 3 1 0 1.494638 0.030084 1.515711 4 1 0 0.163184 -1.126972 1.798838 5 1 0 1.412854 -1.485613 0.573539 6 6 0 -0.814306 1.094080 0.646743 7 1 0 -0.136920 1.808001 1.115713 8 1 0 -1.409130 1.591283 -0.119700 9 1 0 -1.468084 0.650402 1.397853 10 6 0 0.910690 0.600369 -1.043349 11 1 0 1.494049 -0.197261 -1.503723 12 1 0 0.302412 1.101085 -1.796841 13 1 0 1.574459 1.318403 -0.561387 14 6 0 -0.925960 -0.996747 -0.653817 15 1 0 -1.578690 -1.424276 0.107518 16 1 0 -1.520104 -0.483234 -1.409959 17 1 0 -0.328633 -1.781939 -1.117651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175540 4.6173611 4.6173510 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 213.0897773416 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= 0.999311 0.009006 -0.001460 0.035970 Ang= 4.25 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274952 A.U. after 6 cycles NFock= 6 Conv=0.18D-08 -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 7 0.000003691 -0.000026872 0.000001819 2 6 -0.000002014 0.000001003 0.000006489 3 1 0.000009054 0.000003102 -0.000004329 4 1 -0.000003208 0.000003946 0.000000051 5 1 -0.000005096 0.000002937 -0.000007774 6 6 -0.000012523 -0.000000288 -0.000004594 7 1 -0.000002671 -0.000005063 0.000005946 8 1 0.000005351 0.000005946 0.000002767 9 1 0.000007934 -0.000001711 -0.000000670 10 6 0.000002181 -0.000004694 -0.000002480 11 1 0.000000794 0.000006142 -0.000000271 12 1 0.000006524 0.000006074 0.000005068 13 1 0.000000036 -0.000003395 0.000003347 14 6 -0.000001091 0.000001794 -0.000005688 15 1 -0.000005238 0.000006898 0.000001872 16 1 0.000005245 -0.000002996 -0.000004546 17 1 -0.000008969 0.000007175 0.000002994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026872 RMS 0.000006126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015487 RMS 0.000004834 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= 1.54D-06 DEPred=-9.96D-08 R=-1.55D+01 Trust test=-1.55D+01 RLast= 1.17D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00751 0.00766 0.00766 0.00785 0.05168 Eigenvalues --- 0.05172 0.05172 0.06155 0.06169 0.06169 Eigenvalues --- 0.06169 0.06169 0.06169 0.06169 0.06198 Eigenvalues --- 0.13917 0.14616 0.14755 0.15954 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16739 0.32895 Eigenvalues --- 0.35546 0.35740 0.35740 0.36758 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37236 0.38973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.80587 0.21792 -0.02528 0.00149 Iteration 1 RMS(Cart)= 0.00008269 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85241 0.00001 0.00003 -0.00001 0.00003 2.85243 R2 2.85239 0.00000 0.00003 -0.00002 0.00001 2.85240 R3 2.85242 -0.00001 0.00003 -0.00005 -0.00001 2.85241 R4 2.85242 -0.00002 0.00003 -0.00006 -0.00003 2.85239 R5 2.06012 0.00000 0.00001 -0.00002 -0.00001 2.06011 R6 2.06012 0.00000 0.00001 -0.00002 -0.00001 2.06011 R7 2.06010 0.00001 0.00001 -0.00001 0.00000 2.06010 R8 2.06012 0.00000 0.00001 -0.00003 -0.00002 2.06010 R9 2.06012 0.00000 0.00001 -0.00002 -0.00001 2.06010 R10 2.06010 0.00001 0.00001 -0.00001 0.00000 2.06010 R11 2.06012 0.00000 0.00001 -0.00002 -0.00001 2.06011 R12 2.06012 0.00000 0.00001 -0.00002 -0.00001 2.06011 R13 2.06010 0.00000 0.00001 -0.00003 -0.00002 2.06009 R14 2.06012 0.00000 0.00001 -0.00003 -0.00002 2.06010 R15 2.06011 0.00000 0.00001 -0.00003 -0.00002 2.06009 R16 2.06012 0.00000 0.00001 -0.00003 -0.00002 2.06010 A1 1.91067 0.00000 0.00000 -0.00001 -0.00002 1.91065 A2 1.91058 0.00000 0.00001 0.00001 0.00001 1.91059 A3 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A4 1.91066 0.00000 0.00000 -0.00003 -0.00003 1.91063 A5 1.91059 0.00001 0.00001 0.00003 0.00004 1.91063 A6 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A7 1.90045 0.00001 0.00001 0.00005 0.00006 1.90051 A8 1.90054 0.00000 0.00000 -0.00002 -0.00002 1.90052 A9 1.90045 0.00000 0.00002 0.00001 0.00003 1.90048 A10 1.92067 -0.00001 -0.00001 -0.00004 -0.00006 1.92062 A11 1.92069 -0.00001 -0.00001 0.00000 -0.00001 1.92068 A12 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A13 1.90052 0.00000 0.00001 -0.00001 0.00000 1.90051 A14 1.90044 0.00001 0.00002 0.00003 0.00005 1.90049 A15 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A16 1.92069 -0.00001 -0.00001 -0.00004 -0.00005 1.92064 A17 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92067 A18 1.92069 0.00000 -0.00001 0.00000 -0.00001 1.92068 A19 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A20 1.90053 -0.00001 0.00000 -0.00004 -0.00004 1.90049 A21 1.90047 0.00000 0.00001 -0.00001 0.00000 1.90047 A22 1.92064 0.00001 0.00000 0.00006 0.00006 1.92069 A23 1.92068 0.00000 -0.00001 0.00000 -0.00001 1.92068 A24 1.92067 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A25 1.90050 -0.00001 0.00000 -0.00005 -0.00005 1.90045 A26 1.90045 0.00001 0.00001 0.00003 0.00004 1.90050 A27 1.90053 -0.00001 0.00001 -0.00007 -0.00005 1.90047 A28 1.92069 0.00000 -0.00001 0.00001 0.00000 1.92069 A29 1.92063 0.00001 0.00000 0.00006 0.00006 1.92069 A30 1.92067 0.00000 -0.00002 0.00002 0.00000 1.92067 D1 -1.04779 0.00001 0.00000 0.00019 0.00019 -1.04760 D2 1.04662 0.00000 -0.00001 0.00015 0.00014 1.04677 D3 3.14102 0.00000 0.00000 0.00015 0.00015 3.14117 D4 1.04663 0.00000 0.00000 0.00015 0.00015 1.04677 D5 3.14104 0.00000 -0.00001 0.00011 0.00010 3.14114 D6 -1.04775 0.00000 0.00000 0.00011 0.00011 -1.04764 D7 3.14102 0.00000 0.00000 0.00016 0.00016 3.14118 D8 -1.04775 0.00000 -0.00001 0.00013 0.00011 -1.04764 D9 1.04665 0.00000 0.00000 0.00012 0.00012 1.04677 D10 1.04708 0.00000 0.00000 0.00012 0.00012 1.04720 D11 3.14148 0.00000 0.00000 0.00009 0.00009 3.14158 D12 -1.04732 0.00000 0.00000 0.00011 0.00011 -1.04721 D13 -1.04729 0.00000 -0.00001 0.00014 0.00013 -1.04715 D14 1.04712 0.00000 -0.00001 0.00011 0.00010 1.04722 D15 3.14150 0.00000 -0.00001 0.00013 0.00012 -3.14156 D16 3.14149 0.00000 0.00000 0.00013 0.00012 -3.14157 D17 -1.04729 0.00000 0.00000 0.00010 0.00009 -1.04720 D18 1.04710 0.00000 0.00000 0.00011 0.00011 1.04721 D19 1.04683 0.00000 0.00000 0.00002 0.00003 1.04685 D20 3.14120 0.00000 0.00000 0.00007 0.00008 3.14128 D21 -1.04757 0.00000 0.00000 0.00003 0.00003 -1.04754 D22 3.14125 0.00000 0.00000 -0.00001 -0.00001 3.14124 D23 -1.04756 0.00000 0.00000 0.00004 0.00004 -1.04752 D24 1.04685 0.00000 0.00000 0.00000 0.00000 1.04685 D25 -1.04757 0.00000 0.00000 0.00002 0.00002 -1.04754 D26 1.04681 0.00000 0.00001 0.00007 0.00007 1.04688 D27 3.14122 0.00000 0.00000 0.00002 0.00003 3.14125 D28 1.04705 0.00000 -0.00005 -0.00003 -0.00008 1.04697 D29 3.14146 0.00000 -0.00006 -0.00003 -0.00009 3.14137 D30 -1.04733 0.00000 -0.00006 -0.00003 -0.00009 -1.04742 D31 -1.04737 0.00000 -0.00005 -0.00002 -0.00008 -1.04745 D32 1.04703 0.00000 -0.00006 -0.00003 -0.00009 1.04695 D33 3.14144 0.00000 -0.00006 -0.00003 -0.00009 3.14135 D34 3.14140 0.00000 -0.00005 -0.00001 -0.00006 3.14134 D35 -1.04738 0.00000 -0.00006 -0.00002 -0.00007 -1.04745 D36 1.04703 0.00000 -0.00006 -0.00002 -0.00008 1.04695 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000372 0.000006 NO RMS Displacement 0.000083 0.000004 NO Predicted change in Energy=-6.960215D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195116 0.073152 0.000008 2 6 0 0.308051 0.784676 -1.232459 3 1 0 -0.060934 1.810453 -1.223191 4 1 0 1.398156 0.779629 -1.222629 5 1 0 -0.060095 0.263087 -2.116123 6 6 0 0.307890 0.784793 1.232453 7 1 0 -0.060755 1.810686 1.222830 8 1 0 -0.060727 0.263561 2.116130 9 1 0 1.397995 0.779329 1.222947 10 6 0 -1.704545 0.073099 -0.000115 11 1 0 -2.057392 -0.442376 -0.893555 12 1 0 -2.057546 -0.442871 0.892980 13 1 0 -2.057499 1.104531 0.000156 14 6 0 0.308111 -1.349913 0.000125 15 1 0 1.398212 -1.338744 -0.000051 16 1 0 -0.060295 -1.854483 0.893502 17 1 0 -0.060583 -1.854708 -0.893012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509444 0.000000 3 H 2.128952 1.090163 0.000000 4 H 2.128959 1.090161 1.786489 0.000000 5 H 2.128924 1.090159 1.786525 1.786517 0.000000 6 C 1.509427 2.464913 2.686671 2.686287 3.408893 7 H 2.128937 2.686478 2.446021 3.028493 3.680173 8 H 2.128917 3.408901 3.680209 3.679942 4.232253 9 H 2.128912 2.686453 3.029073 2.445576 3.679935 10 C 1.509429 2.464864 2.686218 3.408882 2.686596 11 H 2.128919 2.686230 3.028159 3.680000 2.445720 12 H 2.128926 3.408873 3.679961 4.232279 3.680067 13 H 2.128899 2.686535 2.445644 3.679988 3.029239 14 C 1.509420 2.464901 3.408902 2.686685 2.686234 15 H 2.128883 2.686298 3.680030 2.445854 3.028248 16 H 2.128916 3.408893 4.232274 3.680168 3.679938 17 H 2.128903 2.686533 3.680004 3.029240 2.445620 6 7 8 9 10 6 C 0.000000 7 H 1.090160 0.000000 8 H 1.090158 1.786499 0.000000 9 H 1.090160 1.786518 1.786522 0.000000 10 C 2.464879 2.686419 2.686429 3.408870 0.000000 11 H 3.408873 3.679936 3.680111 4.232238 1.090161 12 H 2.686576 3.028943 2.445900 3.680138 1.090162 13 H 2.686234 2.445521 3.028477 3.679865 1.090151 14 C 2.464873 3.408879 2.686413 2.686413 2.464902 15 H 2.686499 3.680072 3.028878 2.445804 3.408871 16 H 2.686303 3.679934 2.445593 3.028549 2.686574 17 H 3.408862 4.232246 3.679946 3.680066 2.686320 11 12 13 14 15 11 H 0.000000 12 H 1.786535 0.000000 13 H 1.786517 1.786502 0.000000 14 C 2.686613 2.686307 3.408871 0.000000 15 H 3.680084 3.679994 4.232201 1.090159 0.000000 16 H 3.029193 2.445743 3.680034 1.090154 1.786523 17 H 2.445798 3.028352 3.680016 1.090159 1.786528 16 17 16 H 0.000000 17 H 1.786515 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 7 0 -0.000012 -0.000008 -0.000005 2 6 0 1.191590 -0.479768 0.792671 3 1 0 1.681507 0.380564 1.249033 4 1 0 0.847718 -1.167382 1.565581 5 1 0 1.881445 -0.989028 0.119469 6 6 0 -0.964899 0.707261 0.920394 7 1 0 -0.458513 1.558352 1.376099 8 1 0 -1.821032 1.049491 0.338706 9 1 0 -1.292009 0.010084 1.692009 10 6 0 0.461689 0.954328 -1.074458 11 1 0 1.157715 0.434397 -1.732995 12 1 0 -0.405484 1.294412 -1.640856 13 1 0 0.956699 1.803622 -0.603191 14 6 0 -0.688378 -1.181821 -0.638614 15 1 0 -1.017405 -1.864409 0.145133 16 1 0 -1.546806 -0.824941 -1.207977 17 1 0 0.016240 -1.685104 -1.300934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174975 4.6174285 4.6173669 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 213.0901515631 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= 0.981078 -0.059976 -0.090181 -0.160486 Ang= -22.33 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275911 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -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 7 0.000000741 0.000017129 0.000004723 2 6 -0.000002075 -0.000000986 0.000006232 3 1 0.000000238 0.000003796 0.000004829 4 1 0.000003770 -0.000009030 0.000002358 5 1 0.000001029 -0.000001783 -0.000001932 6 6 -0.000000893 -0.000001947 -0.000004591 7 1 -0.000000059 0.000000613 -0.000005154 8 1 -0.000004730 -0.000001396 -0.000000098 9 1 0.000001983 0.000000754 0.000002057 10 6 0.000006456 -0.000007141 0.000003752 11 1 -0.000003366 -0.000002932 -0.000000083 12 1 -0.000003045 -0.000005295 -0.000003399 13 1 -0.000001736 0.000010105 -0.000007851 14 6 0.000000197 0.000009873 -0.000008431 15 1 0.000004064 -0.000004167 0.000003179 16 1 -0.000003929 -0.000005168 0.000006332 17 1 0.000001355 -0.000002426 -0.000001922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017129 RMS 0.000004934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012164 RMS 0.000003388 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= -9.59D-07 DEPred=-6.96D-09 R= 1.38D+02 Trust test= 1.38D+02 RLast= 6.31D-04 DXMaxT set to 2.52D-01 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.00493 0.00766 0.00768 0.00923 0.05105 Eigenvalues --- 0.05172 0.05268 0.05987 0.06169 0.06169 Eigenvalues --- 0.06169 0.06169 0.06169 0.06170 0.06750 Eigenvalues --- 0.13512 0.14472 0.14665 0.15468 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.22184 0.34862 Eigenvalues --- 0.35651 0.35740 0.36293 0.36835 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.38416 0.48799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.79173 0.11241 0.10769 -0.01249 0.00066 Iteration 1 RMS(Cart)= 0.00011745 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85243 -0.00001 0.00001 -0.00002 0.00000 2.85243 R2 2.85240 -0.00001 0.00001 -0.00002 -0.00001 2.85240 R3 2.85241 0.00000 0.00002 -0.00002 0.00000 2.85241 R4 2.85239 0.00000 0.00002 -0.00003 -0.00001 2.85239 R5 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R6 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 R7 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R8 2.06010 0.00000 0.00001 -0.00002 -0.00002 2.06009 R9 2.06010 0.00000 0.00001 -0.00002 -0.00001 2.06009 R10 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R11 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06009 R12 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 R13 2.06009 0.00001 0.00001 0.00000 0.00000 2.06009 R14 2.06010 0.00000 0.00001 -0.00002 -0.00001 2.06009 R15 2.06009 0.00001 0.00001 -0.00001 0.00000 2.06009 R16 2.06010 0.00000 0.00001 -0.00002 -0.00001 2.06009 A1 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A2 1.91059 0.00000 0.00000 0.00002 0.00002 1.91062 A3 1.91064 0.00000 0.00000 -0.00002 -0.00003 1.91062 A4 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A6 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A7 1.90051 0.00000 -0.00001 0.00003 0.00002 1.90053 A8 1.90052 -0.00001 0.00000 -0.00005 -0.00005 1.90048 A9 1.90048 0.00000 0.00000 0.00002 0.00002 1.90050 A10 1.92062 0.00001 0.00001 -0.00001 0.00000 1.92062 A11 1.92068 0.00000 0.00000 0.00002 0.00002 1.92069 A12 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A13 1.90051 -0.00001 0.00000 -0.00004 -0.00004 1.90048 A14 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A15 1.90048 0.00000 0.00000 0.00001 0.00001 1.90049 A16 1.92064 0.00000 0.00001 -0.00002 -0.00001 1.92063 A17 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A18 1.92068 0.00000 0.00000 0.00001 0.00001 1.92069 A19 1.90049 0.00000 0.00000 0.00002 0.00002 1.90050 A20 1.90049 0.00000 0.00001 -0.00002 -0.00001 1.90048 A21 1.90047 0.00000 0.00000 0.00000 0.00000 1.90047 A22 1.92069 -0.00001 -0.00001 0.00000 -0.00001 1.92068 A23 1.92068 0.00000 0.00000 -0.00002 -0.00002 1.92066 A24 1.92065 0.00000 0.00000 0.00002 0.00002 1.92068 A25 1.90045 0.00000 0.00001 -0.00001 0.00000 1.90045 A26 1.90050 0.00000 0.00000 0.00003 0.00003 1.90053 A27 1.90047 0.00000 0.00002 -0.00004 -0.00003 1.90045 A28 1.92069 0.00000 0.00000 -0.00001 -0.00002 1.92067 A29 1.92069 0.00000 -0.00001 0.00004 0.00002 1.92071 A30 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92067 D1 -1.04760 0.00000 -0.00004 0.00035 0.00031 -1.04729 D2 1.04677 0.00000 -0.00003 0.00033 0.00029 1.04706 D3 3.14117 0.00000 -0.00003 0.00030 0.00027 3.14144 D4 1.04677 0.00000 -0.00003 0.00034 0.00031 1.04708 D5 3.14114 0.00000 -0.00003 0.00032 0.00029 3.14143 D6 -1.04764 0.00000 -0.00002 0.00029 0.00027 -1.04737 D7 3.14118 0.00000 -0.00003 0.00033 0.00030 3.14148 D8 -1.04764 0.00000 -0.00003 0.00031 0.00028 -1.04736 D9 1.04677 0.00000 -0.00003 0.00028 0.00026 1.04702 D10 1.04720 0.00000 -0.00003 0.00003 0.00000 1.04720 D11 3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14156 D12 -1.04721 0.00000 -0.00002 0.00003 0.00001 -1.04720 D13 -1.04715 0.00000 -0.00003 0.00002 -0.00001 -1.04716 D14 1.04722 0.00000 -0.00002 -0.00001 -0.00003 1.04719 D15 -3.14156 0.00000 -0.00003 0.00003 0.00000 -3.14156 D16 -3.14157 0.00000 -0.00003 0.00000 -0.00002 3.14159 D17 -1.04720 0.00000 -0.00002 -0.00002 -0.00005 -1.04724 D18 1.04721 0.00000 -0.00002 0.00001 -0.00002 1.04719 D19 1.04685 0.00000 -0.00001 0.00010 0.00009 1.04695 D20 3.14128 0.00000 -0.00001 0.00010 0.00008 3.14136 D21 -1.04754 0.00000 -0.00001 0.00011 0.00011 -1.04743 D22 3.14124 0.00000 0.00000 0.00007 0.00007 3.14132 D23 -1.04752 0.00000 -0.00001 0.00007 0.00007 -1.04745 D24 1.04685 0.00000 0.00000 0.00008 0.00009 1.04693 D25 -1.04754 0.00000 0.00000 0.00012 0.00012 -1.04743 D26 1.04688 0.00000 -0.00001 0.00012 0.00011 1.04699 D27 3.14125 0.00000 0.00000 0.00013 0.00013 3.14138 D28 1.04697 0.00000 -0.00001 0.00004 0.00003 1.04699 D29 3.14137 0.00000 -0.00001 0.00003 0.00002 3.14139 D30 -1.04742 0.00000 -0.00001 0.00003 0.00002 -1.04740 D31 -1.04745 0.00000 -0.00001 0.00006 0.00005 -1.04740 D32 1.04695 0.00000 -0.00001 0.00006 0.00005 1.04700 D33 3.14135 0.00000 -0.00001 0.00005 0.00004 3.14139 D34 3.14134 0.00000 -0.00001 0.00004 0.00003 3.14137 D35 -1.04745 0.00000 -0.00001 0.00004 0.00003 -1.04742 D36 1.04695 0.00000 -0.00001 0.00003 0.00002 1.04697 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000117 0.000004 NO Predicted change in Energy=-4.326881D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195123 0.073147 0.000019 2 6 0 0.308058 0.784677 -1.232436 3 1 0 -0.060670 1.810543 -1.223033 4 1 0 1.398157 0.779358 -1.222690 5 1 0 -0.060278 0.263256 -2.116120 6 6 0 0.307866 0.784822 1.232447 7 1 0 -0.060812 1.810695 1.222766 8 1 0 -0.060753 0.263635 2.116141 9 1 0 1.397972 0.779392 1.222954 10 6 0 -1.704551 0.073056 -0.000105 11 1 0 -2.057400 -0.442505 -0.893488 12 1 0 -2.057526 -0.442846 0.893033 13 1 0 -2.057530 1.104482 0.000057 14 6 0 0.308126 -1.349906 0.000104 15 1 0 1.398223 -1.338715 -0.000037 16 1 0 -0.060280 -1.854537 0.893447 17 1 0 -0.060550 -1.854654 -0.893059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509441 0.000000 3 H 2.128962 1.090161 0.000000 4 H 2.128919 1.090156 1.786483 0.000000 5 H 2.128937 1.090160 1.786534 1.786508 0.000000 6 C 1.509423 2.464883 2.686504 2.686348 3.408880 7 H 2.128901 2.686409 2.445799 3.028614 3.680044 8 H 2.128923 3.408882 3.680083 3.679971 4.232262 9 H 2.128920 2.686425 3.028822 2.445644 3.679987 10 C 1.509429 2.464881 2.686403 3.408868 2.686510 11 H 2.128927 2.686308 3.028491 3.679973 2.445696 12 H 2.128913 3.408874 3.680072 4.232235 3.680025 13 H 2.128899 2.686507 2.445796 3.680026 3.029007 14 C 1.509417 2.464873 3.408888 2.686477 2.686340 15 H 2.128874 2.686273 3.679935 2.445632 3.028423 16 H 2.128934 3.408886 4.232293 3.680011 3.680020 17 H 2.128876 2.686469 3.680020 3.028944 2.445695 6 7 8 9 10 6 C 0.000000 7 H 1.090152 0.000000 8 H 1.090152 1.786481 0.000000 9 H 1.090161 1.786515 1.786523 0.000000 10 C 2.464877 2.686388 2.686427 3.408876 0.000000 11 H 3.408873 3.679919 3.680095 4.232251 1.090155 12 H 2.686532 3.028868 2.445856 3.680106 1.090157 13 H 2.686273 2.445534 3.028523 3.679898 1.090153 14 C 2.464901 3.408873 2.686484 2.686454 2.464893 15 H 2.686505 3.680056 3.028918 2.445830 3.408857 16 H 2.686387 3.679997 2.445738 3.028639 2.686574 17 H 3.408862 4.232197 3.680004 3.680081 2.686294 11 12 13 14 15 11 H 0.000000 12 H 1.786521 0.000000 13 H 1.786502 1.786514 0.000000 14 C 2.686560 2.686334 3.408864 0.000000 15 H 3.680052 3.679994 4.232191 1.090154 0.000000 16 H 3.029102 2.445785 3.680074 1.090154 1.786510 17 H 2.445726 3.028405 3.679955 1.090153 1.786533 16 17 16 H 0.000000 17 H 1.786506 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 7 0 -0.000001 0.000011 -0.000020 2 6 0 0.645562 -0.924994 1.002989 3 1 0 -0.109526 -1.253155 1.717554 4 1 0 1.059111 -1.784570 0.475215 5 1 0 1.439968 -0.386180 1.519756 6 6 0 -1.102829 -0.733564 -0.723896 7 1 0 -1.844365 -1.063251 0.004019 8 1 0 -1.562191 -0.057454 -1.445209 9 1 0 -0.675566 -1.594571 -1.238253 10 6 0 -0.577700 1.195792 0.717438 11 1 0 0.226045 1.718037 1.236757 12 1 0 -1.040900 1.857043 -0.015115 13 1 0 -1.323496 0.851071 1.433950 14 6 0 1.034970 0.462774 -0.996527 15 1 0 1.445757 -0.407561 -1.508587 16 1 0 0.559045 1.129443 -1.715890 17 1 0 1.826099 0.991029 -0.464084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174841 4.6174387 4.6174219 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 213.0905907847 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= 0.602124 -0.527293 0.472124 -0.369469 Ang=-105.96 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181269968 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -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 7 -0.000002151 0.000012523 0.000001778 2 6 -0.000002399 -0.000013375 0.000021255 3 1 -0.000003884 0.000005996 -0.000004655 4 1 0.000006294 0.000002018 -0.000003272 5 1 -0.000001893 0.000002848 -0.000009789 6 6 -0.000002382 -0.000008765 -0.000014559 7 1 -0.000000687 0.000009145 -0.000005665 8 1 0.000000211 -0.000004595 0.000009498 9 1 0.000000270 0.000001095 0.000003750 10 6 0.000011952 0.000003015 0.000002756 11 1 -0.000002810 -0.000008910 -0.000000491 12 1 -0.000007054 -0.000000753 -0.000000016 13 1 -0.000005807 0.000001397 0.000000093 14 6 -0.000007053 0.000017080 -0.000006101 15 1 0.000007923 -0.000004048 0.000000871 16 1 0.000002079 -0.000006229 0.000007654 17 1 0.000007391 -0.000008441 -0.000003107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021255 RMS 0.000007143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011142 RMS 0.000004139 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= 5.94D-06 DEPred=-4.33D-09 R=-1.37D+03 Trust test=-1.37D+03 RLast= 9.24D-04 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 1 1 0 Eigenvalues --- 0.00276 0.00767 0.00823 0.00933 0.05009 Eigenvalues --- 0.05241 0.05264 0.06046 0.06169 0.06169 Eigenvalues --- 0.06169 0.06169 0.06169 0.06668 0.06906 Eigenvalues --- 0.12968 0.14647 0.15309 0.15349 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.21640 0.23842 0.34249 Eigenvalues --- 0.35591 0.35765 0.36734 0.36951 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37471 0.42973 0.55257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.12777 -0.26983 0.00452 0.14679 -0.00925 Iteration 1 RMS(Cart)= 0.00014738 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85243 0.00000 0.00000 -0.00001 -0.00001 2.85242 R2 2.85240 -0.00001 0.00000 -0.00003 -0.00003 2.85237 R3 2.85241 0.00000 0.00001 -0.00001 -0.00001 2.85240 R4 2.85239 0.00000 0.00001 -0.00002 -0.00001 2.85237 R5 2.06011 0.00001 0.00002 -0.00001 0.00001 2.06011 R6 2.06010 0.00001 0.00002 -0.00002 0.00000 2.06010 R7 2.06010 0.00001 0.00002 0.00000 0.00002 2.06012 R8 2.06009 0.00001 0.00002 -0.00002 0.00000 2.06009 R9 2.06009 0.00001 0.00002 -0.00001 0.00001 2.06010 R10 2.06010 0.00000 0.00002 -0.00002 0.00000 2.06011 R11 2.06009 0.00000 0.00002 -0.00002 -0.00001 2.06009 R12 2.06010 0.00000 0.00002 -0.00003 -0.00001 2.06009 R13 2.06009 0.00000 0.00002 -0.00002 0.00000 2.06009 R14 2.06009 0.00001 0.00002 -0.00002 0.00000 2.06009 R15 2.06009 0.00001 0.00002 -0.00001 0.00001 2.06010 R16 2.06009 0.00001 0.00002 -0.00003 -0.00001 2.06008 A1 1.91062 0.00000 0.00000 -0.00004 -0.00005 1.91058 A2 1.91062 0.00000 0.00001 0.00003 0.00003 1.91065 A3 1.91062 0.00000 -0.00001 -0.00002 -0.00003 1.91059 A4 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91062 A5 1.91067 0.00000 0.00000 0.00002 0.00002 1.91069 A6 1.91065 0.00000 0.00000 0.00003 0.00002 1.91067 A7 1.90053 0.00000 0.00000 0.00005 0.00005 1.90058 A8 1.90048 0.00000 -0.00001 0.00000 -0.00001 1.90047 A9 1.90050 0.00001 0.00001 0.00007 0.00008 1.90058 A10 1.92062 0.00000 0.00000 -0.00005 -0.00004 1.92057 A11 1.92069 -0.00001 0.00000 -0.00005 -0.00005 1.92064 A12 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A13 1.90048 0.00000 0.00000 -0.00004 -0.00004 1.90043 A14 1.90051 0.00000 0.00000 0.00006 0.00007 1.90057 A15 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A16 1.92063 0.00000 0.00000 0.00000 0.00000 1.92064 A17 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A18 1.92069 0.00000 0.00000 -0.00003 -0.00003 1.92065 A19 1.90050 0.00000 0.00000 0.00002 0.00002 1.90052 A20 1.90048 0.00001 0.00000 0.00002 0.00002 1.90050 A21 1.90047 0.00000 0.00000 0.00003 0.00003 1.90050 A22 1.92068 -0.00001 -0.00001 -0.00002 -0.00003 1.92066 A23 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A24 1.92068 -0.00001 0.00000 -0.00003 -0.00003 1.92065 A25 1.90045 0.00000 0.00000 -0.00001 -0.00001 1.90044 A26 1.90053 0.00000 0.00000 0.00006 0.00006 1.90059 A27 1.90045 0.00001 0.00001 0.00002 0.00003 1.90048 A28 1.92067 -0.00001 -0.00001 -0.00005 -0.00006 1.92061 A29 1.92071 -0.00001 0.00000 -0.00001 -0.00001 1.92070 A30 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92065 D1 -1.04729 0.00000 0.00001 0.00030 0.00031 -1.04698 D2 1.04706 0.00000 0.00001 0.00027 0.00028 1.04734 D3 3.14144 0.00000 0.00001 0.00028 0.00029 -3.14145 D4 1.04708 0.00000 0.00002 0.00028 0.00029 1.04738 D5 3.14143 0.00000 0.00001 0.00025 0.00026 -3.14149 D6 -1.04737 0.00000 0.00002 0.00027 0.00028 -1.04709 D7 3.14148 0.00000 0.00001 0.00031 0.00033 -3.14138 D8 -1.04736 0.00000 0.00001 0.00029 0.00030 -1.04706 D9 1.04702 0.00000 0.00001 0.00030 0.00031 1.04734 D10 1.04720 0.00000 -0.00002 -0.00004 -0.00006 1.04714 D11 3.14156 0.00000 -0.00002 -0.00003 -0.00005 3.14151 D12 -1.04720 0.00000 -0.00002 -0.00002 -0.00004 -1.04723 D13 -1.04716 0.00000 -0.00003 -0.00005 -0.00007 -1.04724 D14 1.04719 0.00000 -0.00002 -0.00003 -0.00006 1.04714 D15 -3.14156 0.00000 -0.00002 -0.00002 -0.00005 3.14158 D16 3.14159 0.00000 -0.00003 -0.00009 -0.00012 3.14148 D17 -1.04724 0.00000 -0.00002 -0.00007 -0.00010 -1.04734 D18 1.04719 0.00000 -0.00002 -0.00006 -0.00009 1.04710 D19 1.04695 0.00000 0.00001 0.00024 0.00024 1.04719 D20 3.14136 0.00000 0.00000 0.00023 0.00023 -3.14159 D21 -1.04743 0.00000 0.00001 0.00022 0.00023 -1.04720 D22 3.14132 0.00000 0.00001 0.00019 0.00021 3.14152 D23 -1.04745 0.00000 0.00000 0.00019 0.00019 -1.04726 D24 1.04693 0.00000 0.00001 0.00018 0.00019 1.04712 D25 -1.04743 0.00000 0.00001 0.00023 0.00025 -1.04718 D26 1.04699 0.00000 0.00001 0.00023 0.00023 1.04722 D27 3.14138 0.00000 0.00002 0.00021 0.00023 -3.14158 D28 1.04699 0.00000 -0.00002 0.00005 0.00002 1.04702 D29 3.14139 0.00000 -0.00003 0.00001 -0.00001 3.14138 D30 -1.04740 0.00000 -0.00003 0.00005 0.00002 -1.04738 D31 -1.04740 0.00000 -0.00002 0.00010 0.00008 -1.04731 D32 1.04700 0.00000 -0.00002 0.00007 0.00005 1.04705 D33 3.14139 0.00000 -0.00002 0.00011 0.00009 3.14148 D34 3.14137 0.00000 -0.00002 0.00008 0.00006 3.14143 D35 -1.04742 0.00000 -0.00002 0.00005 0.00002 -1.04740 D36 1.04697 0.00000 -0.00003 0.00009 0.00006 1.04703 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000535 0.000006 NO RMS Displacement 0.000147 0.000004 NO Predicted change in Energy=-4.244187D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195149 0.073129 0.000028 2 6 0 0.308062 0.784684 -1.232394 3 1 0 -0.060387 1.810652 -1.222870 4 1 0 1.398161 0.779117 -1.222752 5 1 0 -0.060456 0.263508 -2.116158 6 6 0 0.307830 0.784820 1.232432 7 1 0 -0.060821 1.810701 1.222657 8 1 0 -0.060794 0.263720 2.116180 9 1 0 1.397936 0.779372 1.222977 10 6 0 -1.704574 0.073023 -0.000087 11 1 0 -2.057440 -0.442733 -0.893347 12 1 0 -2.057554 -0.442692 0.893150 13 1 0 -2.057596 1.104434 -0.000132 14 6 0 0.308147 -1.349900 0.000072 15 1 0 1.398241 -1.338662 -0.000013 16 1 0 -0.060226 -1.854633 0.893377 17 1 0 -0.060451 -1.854641 -0.893122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509436 0.000000 3 H 2.128997 1.090164 0.000000 4 H 2.128908 1.090156 1.786457 0.000000 5 H 2.128997 1.090168 1.786510 1.786502 0.000000 6 C 1.509408 2.464826 2.686340 2.686407 3.408878 7 H 2.128855 2.686273 2.445527 3.028666 3.679876 8 H 2.128961 3.408872 3.679981 3.680034 4.232338 9 H 2.128921 2.686392 3.028600 2.445729 3.680060 10 C 1.509425 2.464903 2.686616 3.408877 2.686478 11 H 2.128933 2.686467 3.028952 3.680027 2.445810 12 H 2.128918 3.408890 3.680187 4.232237 3.680089 13 H 2.128919 2.686456 2.445951 3.680066 3.028744 14 C 1.509410 2.464837 3.408885 2.686288 2.686519 15 H 2.128860 2.686233 3.679831 2.445419 3.028665 16 H 2.128977 3.408890 4.232354 3.679882 3.680193 17 H 2.128887 2.686438 3.680097 3.028678 2.445890 6 7 8 9 10 6 C 0.000000 7 H 1.090151 0.000000 8 H 1.090156 1.786487 0.000000 9 H 1.090161 1.786508 1.786506 0.000000 10 C 2.464858 2.686364 2.686441 3.408869 0.000000 11 H 3.408859 3.679936 3.680071 4.232256 1.090152 12 H 2.686436 3.028745 2.445787 3.680033 1.090151 13 H 2.686374 2.445637 3.028663 3.679995 1.090153 14 C 2.464901 3.408848 2.686596 2.686436 2.464904 15 H 2.686465 3.679982 3.028974 2.445766 3.408858 16 H 2.686473 3.680095 2.445949 3.028672 2.686636 17 H 3.408866 4.232169 3.680129 3.680054 2.686362 11 12 13 14 15 11 H 0.000000 12 H 1.786497 0.000000 13 H 1.786494 1.786491 0.000000 14 C 2.686475 2.686476 3.408884 0.000000 15 H 3.680008 3.680085 4.232201 1.090152 0.000000 16 H 3.028977 2.445996 3.680206 1.090159 1.786477 17 H 2.445699 3.028661 3.679965 1.090149 1.786522 16 17 16 H 0.000000 17 H 1.786498 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 7 0 -0.000016 0.000031 -0.000021 2 6 0 0.772063 -0.674915 1.107561 3 1 0 0.145906 -1.447357 1.554457 4 1 0 1.673737 -1.121370 0.687917 5 1 0 1.038271 0.070400 1.857299 6 6 0 -0.375652 -1.021224 -1.046083 7 1 0 -0.992965 -1.790794 -0.582276 8 1 0 -0.932407 -0.524251 -1.840741 9 1 0 0.534882 -1.465107 -1.449007 10 6 0 -1.252289 0.623396 0.567068 11 1 0 -0.970343 1.358705 1.320898 12 1 0 -1.802142 1.107731 -0.240094 13 1 0 -1.862868 -0.158970 1.018211 14 6 0 0.855873 1.072754 -0.628542 15 1 0 1.756895 0.612544 -1.034495 16 1 0 0.289836 1.553553 -1.426590 17 1 0 1.121342 1.804638 0.134541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175578 4.6174864 4.6173442 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 213.0908525113 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= 0.954748 -0.059437 0.137531 -0.256923 Ang= -34.61 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181276150 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -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 7 -0.000006239 0.000030802 -0.000020316 2 6 0.000009113 -0.000000812 -0.000007883 3 1 -0.000011974 -0.000006800 0.000011846 4 1 0.000005778 -0.000005824 0.000001965 5 1 -0.000001741 -0.000005551 0.000010608 6 6 0.000007632 -0.000001515 0.000004738 7 1 -0.000002945 0.000011019 0.000001184 8 1 -0.000008879 -0.000008204 0.000001154 9 1 0.000004873 -0.000000435 -0.000004176 10 6 0.000005468 -0.000000178 0.000000577 11 1 -0.000002820 -0.000005012 -0.000008832 12 1 0.000001245 -0.000003506 0.000008442 13 1 0.000000780 0.000011904 -0.000001641 14 6 0.000001741 -0.000003717 0.000008929 15 1 0.000007738 -0.000005790 -0.000004375 16 1 -0.000007874 0.000004269 0.000003722 17 1 -0.000001896 -0.000010649 -0.000005941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030802 RMS 0.000008073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024383 RMS 0.000006647 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= -6.18D-06 DEPred=-4.24D-09 R= 1.46D+03 TightC=F SS= 1.41D+00 RLast= 1.16D-03 DXNew= 2.1213D-01 3.4831D-03 Trust test= 1.46D+03 RLast= 1.16D-03 DXMaxT set to 1.26D-01 ITU= 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00375 0.00768 0.00871 0.00950 0.05232 Eigenvalues --- 0.05263 0.05408 0.06123 0.06168 0.06169 Eigenvalues --- 0.06169 0.06170 0.06416 0.06788 0.07143 Eigenvalues --- 0.14045 0.14732 0.15494 0.15630 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.18073 0.19789 0.24686 0.33864 Eigenvalues --- 0.35360 0.35837 0.36608 0.36898 0.37149 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.38898 0.41581 0.58379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.38913 0.36481 -0.06785 0.26217 0.05174 Iteration 1 RMS(Cart)= 0.00010218 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 2.85242 -0.00002 -0.00001 -0.00001 -0.00002 2.85240 R2 2.85237 0.00000 0.00001 0.00000 0.00001 2.85238 R3 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R4 2.85237 0.00001 0.00001 0.00001 0.00002 2.85239 R5 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R6 2.06010 0.00001 0.00002 0.00000 0.00001 2.06011 R7 2.06012 -0.00001 0.00000 0.00000 -0.00001 2.06011 R8 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R9 2.06010 0.00001 0.00001 0.00000 0.00002 2.06011 R10 2.06011 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R12 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R13 2.06009 0.00001 0.00001 0.00000 0.00001 2.06010 R14 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R15 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R16 2.06008 0.00001 0.00002 0.00000 0.00002 2.06010 A1 1.91058 0.00000 0.00004 0.00000 0.00004 1.91062 A2 1.91065 0.00000 -0.00003 0.00001 -0.00001 1.91063 A3 1.91059 0.00000 0.00003 0.00000 0.00003 1.91062 A4 1.91062 0.00000 0.00001 -0.00002 -0.00001 1.91062 A5 1.91069 0.00000 -0.00003 0.00000 -0.00003 1.91065 A6 1.91067 0.00000 -0.00002 0.00000 -0.00001 1.91066 A7 1.90058 -0.00002 -0.00005 -0.00002 -0.00007 1.90051 A8 1.90047 0.00000 0.00002 0.00001 0.00003 1.90050 A9 1.90058 -0.00001 -0.00006 0.00001 -0.00005 1.90052 A10 1.92057 0.00001 0.00004 0.00001 0.00005 1.92062 A11 1.92064 0.00001 0.00003 -0.00001 0.00002 1.92066 A12 1.92064 0.00001 0.00001 0.00001 0.00002 1.92066 A13 1.90043 0.00001 0.00004 0.00000 0.00004 1.90047 A14 1.90057 -0.00001 -0.00006 0.00000 -0.00005 1.90052 A15 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A16 1.92064 0.00000 0.00001 0.00000 0.00001 1.92064 A17 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A18 1.92065 0.00001 0.00002 0.00000 0.00002 1.92067 A19 1.90052 0.00000 -0.00001 0.00001 -0.00001 1.90051 A20 1.90050 -0.00001 0.00001 -0.00002 -0.00001 1.90049 A21 1.90050 0.00000 -0.00002 0.00000 -0.00001 1.90049 A22 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A23 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A24 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A25 1.90044 0.00001 0.00002 0.00001 0.00003 1.90046 A26 1.90059 -0.00001 -0.00005 0.00000 -0.00005 1.90054 A27 1.90048 0.00001 0.00001 0.00002 0.00003 1.90051 A28 1.92061 0.00000 0.00004 -0.00001 0.00003 1.92064 A29 1.92070 -0.00001 -0.00002 0.00000 -0.00002 1.92068 A30 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 D1 -1.04698 0.00000 -0.00032 0.00006 -0.00026 -1.04724 D2 1.04734 0.00000 -0.00029 0.00007 -0.00023 1.04711 D3 -3.14145 0.00000 -0.00029 0.00009 -0.00021 3.14153 D4 1.04738 0.00000 -0.00030 0.00005 -0.00025 1.04712 D5 -3.14149 0.00000 -0.00027 0.00005 -0.00022 3.14148 D6 -1.04709 0.00000 -0.00027 0.00007 -0.00020 -1.04729 D7 -3.14138 0.00000 -0.00032 0.00006 -0.00026 3.14154 D8 -1.04706 0.00000 -0.00029 0.00006 -0.00023 -1.04729 D9 1.04734 0.00000 -0.00029 0.00009 -0.00021 1.04713 D10 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D11 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D12 -1.04723 0.00000 -0.00002 0.00002 0.00000 -1.04723 D13 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D14 1.04714 0.00000 0.00001 0.00001 0.00002 1.04716 D15 3.14158 0.00000 -0.00001 0.00001 0.00000 3.14158 D16 3.14148 0.00000 0.00004 0.00003 0.00006 3.14154 D17 -1.04734 0.00000 0.00004 0.00002 0.00006 -1.04728 D18 1.04710 0.00000 0.00002 0.00002 0.00004 1.04715 D19 1.04719 0.00000 -0.00018 0.00010 -0.00008 1.04712 D20 -3.14159 0.00000 -0.00019 0.00011 -0.00007 3.14152 D21 -1.04720 0.00000 -0.00017 0.00009 -0.00008 -1.04729 D22 3.14152 0.00000 -0.00014 0.00010 -0.00004 3.14148 D23 -1.04726 0.00000 -0.00015 0.00011 -0.00004 -1.04730 D24 1.04712 0.00000 -0.00014 0.00009 -0.00005 1.04708 D25 -1.04718 0.00000 -0.00018 0.00009 -0.00010 -1.04728 D26 1.04722 0.00000 -0.00019 0.00010 -0.00009 1.04713 D27 -3.14158 0.00000 -0.00018 0.00008 -0.00010 3.14150 D28 1.04702 0.00000 -0.00001 -0.00003 -0.00004 1.04698 D29 3.14138 0.00000 0.00002 -0.00004 -0.00002 3.14136 D30 -1.04738 0.00000 0.00000 -0.00004 -0.00004 -1.04742 D31 -1.04731 0.00000 -0.00005 -0.00003 -0.00008 -1.04740 D32 1.04705 0.00000 -0.00003 -0.00004 -0.00007 1.04698 D33 3.14148 0.00000 -0.00005 -0.00004 -0.00009 3.14139 D34 3.14143 0.00000 -0.00004 -0.00001 -0.00004 3.14138 D35 -1.04740 0.00000 -0.00001 -0.00002 -0.00003 -1.04743 D36 1.04703 0.00000 -0.00003 -0.00002 -0.00005 1.04698 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000466 0.000006 NO RMS Displacement 0.000102 0.000004 NO Predicted change in Energy=-4.103843D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195129 0.073150 0.000007 2 6 0 0.308063 0.784691 -1.232419 3 1 0 -0.060634 1.810573 -1.222957 4 1 0 1.398170 0.779335 -1.222711 5 1 0 -0.060325 0.263355 -2.116138 6 6 0 0.307852 0.784805 1.232437 7 1 0 -0.060793 1.810701 1.222738 8 1 0 -0.060792 0.263628 2.116142 9 1 0 1.397962 0.779344 1.222975 10 6 0 -1.704553 0.073059 -0.000106 11 1 0 -2.057421 -0.442637 -0.893412 12 1 0 -2.057531 -0.442719 0.893108 13 1 0 -2.057554 1.104484 -0.000072 14 6 0 0.308135 -1.349901 0.000087 15 1 0 1.398239 -1.338721 -0.000046 16 1 0 -0.060254 -1.854546 0.893438 17 1 0 -0.060506 -1.854703 -0.893069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509426 0.000000 3 H 2.128936 1.090165 0.000000 4 H 2.128929 1.090163 1.786494 0.000000 5 H 2.128948 1.090166 1.786520 1.786520 0.000000 6 C 1.509413 2.464856 2.686437 2.686369 3.408874 7 H 2.128897 2.686362 2.445695 3.028615 3.679996 8 H 2.128933 3.408874 3.680030 3.680009 4.232280 9 H 2.128920 2.686423 3.028782 2.445686 3.680017 10 C 1.509423 2.464881 2.686408 3.408882 2.686501 11 H 2.128935 2.686406 3.028649 3.680049 2.445787 12 H 2.128917 3.408875 3.680034 4.232253 3.680072 13 H 2.128915 2.686464 2.445751 3.680027 3.028887 14 C 1.509421 2.464864 3.408875 2.686458 2.686404 15 H 2.128897 2.686281 3.679928 2.445622 3.028515 16 H 2.128949 3.408885 4.232284 3.680002 3.680089 17 H 2.128926 2.686523 3.680092 3.028953 2.445827 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 H 1.090164 1.786506 0.000000 9 H 1.090165 1.786523 1.786526 0.000000 10 C 2.464856 2.686390 2.686405 3.408865 0.000000 11 H 3.408866 3.679966 3.680048 4.232258 1.090163 12 H 2.686446 3.028781 2.445752 3.680038 1.090161 13 H 2.686340 2.445621 3.028607 3.679967 1.090159 14 C 2.464886 3.408869 2.686499 2.686422 2.464899 15 H 2.686508 3.680059 3.028952 2.445808 3.408876 16 H 2.686373 3.680010 2.445745 3.028591 2.686597 17 H 3.408881 4.232236 3.680038 3.680078 2.686362 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 H 1.786516 1.786507 0.000000 14 C 2.686508 2.686418 3.408885 0.000000 15 H 3.680035 3.680066 4.232229 1.090161 0.000000 16 H 3.029026 2.445889 3.680140 1.090162 1.786503 17 H 2.445731 3.028569 3.680005 1.090160 1.786523 16 17 16 H 0.000000 17 H 1.786507 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 7 0 0.000003 0.000016 -0.000003 2 6 0 0.416355 -1.188760 0.831759 3 1 0 -0.458325 -1.811673 1.019844 4 1 0 1.168684 -1.756638 0.284062 5 1 0 0.830775 -0.831950 1.774841 6 6 0 -0.576137 -0.479601 -1.310102 7 1 0 -1.443075 -1.108065 -1.105392 8 1 0 -0.873501 0.385705 -1.902788 9 1 0 0.183975 -1.052912 -1.841144 10 6 0 -1.042570 0.796167 0.746685 11 1 0 -0.616958 1.137525 1.690499 12 1 0 -1.336184 1.651630 0.138060 13 1 0 -1.905942 0.157832 0.935275 14 6 0 1.202353 0.872199 -0.268337 15 1 0 1.948708 0.288272 -0.807257 16 1 0 0.891351 1.726930 -0.869307 17 1 0 1.610465 1.213211 0.683295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175191 4.6174519 4.6174141 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 213.0906272505 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= 0.973604 -0.157714 0.021360 0.163598 Ang= -26.39 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275758 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -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 7 0.000001125 -0.000000864 -0.000013357 2 6 -0.000001714 0.000008509 -0.000003550 3 1 -0.000002669 -0.000004314 0.000006148 4 1 -0.000001609 -0.000005916 0.000002878 5 1 -0.000002533 0.000000360 0.000001769 6 6 0.000004448 0.000001976 0.000002530 7 1 0.000002553 0.000003088 0.000003799 8 1 -0.000000883 -0.000005275 0.000000365 9 1 0.000000188 0.000000880 -0.000000519 10 6 0.000001312 -0.000004456 0.000004355 11 1 0.000004070 -0.000000024 -0.000000300 12 1 -0.000001524 -0.000002366 0.000000662 13 1 -0.000004291 0.000004130 0.000000678 14 6 0.000000621 -0.000004020 0.000002669 15 1 0.000004809 -0.000002115 -0.000002609 16 1 -0.000003711 0.000007341 0.000003518 17 1 -0.000000193 0.000003066 -0.000009036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013357 RMS 0.000003982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014378 RMS 0.000003699 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= 3.92D-07 DEPred=-4.10D-09 R=-9.55D+01 Trust test=-9.55D+01 RLast= 7.73D-04 DXMaxT set to 6.31D-02 ITU= -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00273 0.00768 0.00914 0.00979 0.04706 Eigenvalues --- 0.05252 0.05319 0.06043 0.06130 0.06169 Eigenvalues --- 0.06169 0.06169 0.06271 0.06887 0.07135 Eigenvalues --- 0.13285 0.14292 0.14816 0.15628 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16784 0.19552 0.22329 0.24575 0.33476 Eigenvalues --- 0.34914 0.36319 0.36869 0.36898 0.37150 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37233 0.38984 0.40078 0.43413 0.51405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.22588 0.23472 0.33181 -0.28870 0.49630 Iteration 1 RMS(Cart)= 0.00003944 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 2.85240 -0.00001 0.00001 -0.00003 -0.00002 2.85238 R2 2.85238 0.00001 0.00000 0.00001 0.00001 2.85239 R3 2.85240 0.00000 0.00001 -0.00001 0.00000 2.85240 R4 2.85239 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 0.00001 0.00000 2.06011 R7 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06012 R8 2.06011 0.00000 -0.00001 0.00002 0.00002 2.06012 R9 2.06011 0.00000 -0.00001 0.00002 0.00002 2.06013 R10 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06012 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R12 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R16 2.06010 0.00001 0.00000 0.00001 0.00001 2.06012 A1 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A2 1.91063 0.00000 -0.00002 0.00003 0.00001 1.91064 A3 1.91062 0.00000 0.00000 0.00001 0.00002 1.91063 A4 1.91062 0.00000 0.00002 -0.00002 0.00000 1.91062 A5 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A6 1.91066 0.00000 0.00000 -0.00001 -0.00001 1.91065 A7 1.90051 -0.00001 0.00000 -0.00003 -0.00004 1.90047 A8 1.90050 -0.00001 0.00000 0.00000 0.00000 1.90050 A9 1.90052 0.00000 -0.00002 0.00002 0.00000 1.90052 A10 1.92062 0.00001 0.00002 0.00001 0.00003 1.92065 A11 1.92066 0.00000 0.00002 -0.00002 -0.00001 1.92065 A12 1.92066 0.00000 -0.00001 0.00002 0.00002 1.92068 A13 1.90047 0.00001 0.00000 0.00002 0.00003 1.90050 A14 1.90052 -0.00001 -0.00002 0.00001 -0.00001 1.90051 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A17 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92066 A18 1.92067 0.00000 0.00001 -0.00002 -0.00001 1.92066 A19 1.90051 -0.00001 -0.00001 -0.00002 -0.00003 1.90048 A20 1.90049 0.00000 0.00002 -0.00002 0.00000 1.90049 A21 1.90049 0.00001 -0.00001 0.00003 0.00003 1.90051 A22 1.92067 0.00000 -0.00002 0.00003 0.00001 1.92067 A23 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A24 1.92065 0.00000 0.00002 -0.00003 -0.00001 1.92064 A25 1.90046 0.00001 0.00001 0.00001 0.00002 1.90049 A26 1.90054 -0.00001 -0.00002 -0.00003 -0.00005 1.90049 A27 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A28 1.92064 0.00000 0.00002 -0.00001 0.00000 1.92064 A29 1.92068 0.00000 -0.00001 0.00000 -0.00001 1.92066 A30 1.92065 0.00001 0.00001 0.00001 0.00002 1.92067 D1 -1.04724 0.00000 -0.00012 0.00015 0.00003 -1.04722 D2 1.04711 0.00000 -0.00011 0.00014 0.00004 1.04715 D3 3.14153 0.00000 -0.00013 0.00018 0.00006 3.14158 D4 1.04712 0.00000 -0.00010 0.00013 0.00004 1.04716 D5 3.14148 0.00000 -0.00009 0.00013 0.00005 3.14153 D6 -1.04729 0.00000 -0.00011 0.00017 0.00007 -1.04723 D7 3.14154 0.00000 -0.00011 0.00015 0.00003 3.14158 D8 -1.04729 0.00000 -0.00010 0.00014 0.00004 -1.04724 D9 1.04713 0.00000 -0.00012 0.00018 0.00006 1.04719 D10 1.04716 0.00000 -0.00004 0.00006 0.00002 1.04718 D11 3.14153 0.00000 -0.00003 0.00007 0.00003 3.14156 D12 -1.04723 0.00000 -0.00004 0.00005 0.00001 -1.04722 D13 -1.04722 0.00000 -0.00004 0.00004 0.00000 -1.04721 D14 1.04716 0.00000 -0.00003 0.00005 0.00002 1.04717 D15 3.14158 0.00000 -0.00004 0.00003 0.00000 3.14158 D16 3.14154 0.00000 -0.00004 0.00007 0.00003 3.14157 D17 -1.04728 0.00000 -0.00003 0.00008 0.00005 -1.04723 D18 1.04715 0.00000 -0.00004 0.00006 0.00003 1.04718 D19 1.04712 0.00000 -0.00010 0.00017 0.00006 1.04718 D20 3.14152 0.00000 -0.00012 0.00018 0.00006 3.14158 D21 -1.04729 0.00000 -0.00009 0.00015 0.00006 -1.04723 D22 3.14148 0.00000 -0.00009 0.00017 0.00008 3.14156 D23 -1.04730 0.00000 -0.00011 0.00018 0.00007 -1.04722 D24 1.04708 0.00000 -0.00008 0.00016 0.00008 1.04715 D25 -1.04728 0.00000 -0.00009 0.00014 0.00005 -1.04723 D26 1.04713 0.00000 -0.00011 0.00015 0.00004 1.04717 D27 3.14150 0.00000 -0.00008 0.00013 0.00004 3.14155 D28 1.04698 0.00000 0.00005 -0.00004 0.00001 1.04699 D29 3.14136 0.00000 0.00006 -0.00007 0.00000 3.14135 D30 -1.04742 0.00000 0.00006 -0.00006 0.00000 -1.04742 D31 -1.04740 0.00000 0.00005 -0.00005 0.00000 -1.04740 D32 1.04698 0.00000 0.00006 -0.00007 -0.00002 1.04696 D33 3.14139 0.00000 0.00006 -0.00007 -0.00001 3.14138 D34 3.14138 0.00000 0.00003 -0.00001 0.00002 3.14140 D35 -1.04743 0.00000 0.00004 -0.00003 0.00001 -1.04742 D36 1.04698 0.00000 0.00004 -0.00003 0.00001 1.04700 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.805429D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195124 0.073161 -0.000011 2 6 0 0.308064 0.784702 -1.232427 3 1 0 -0.060627 1.810583 -1.222911 4 1 0 1.398173 0.779309 -1.222739 5 1 0 -0.060375 0.263403 -2.116149 6 6 0 0.307856 0.784801 1.232437 7 1 0 -0.060789 1.810706 1.222785 8 1 0 -0.060777 0.263579 2.116130 9 1 0 1.397968 0.779345 1.222969 10 6 0 -1.704546 0.073057 -0.000118 11 1 0 -2.057384 -0.442706 -0.893404 12 1 0 -2.057523 -0.442675 0.893127 13 1 0 -2.057586 1.104475 -0.000141 14 6 0 0.308134 -1.349895 0.000088 15 1 0 1.398245 -1.338743 -0.000030 16 1 0 -0.060285 -1.854484 0.893462 17 1 0 -0.060498 -1.854719 -0.893067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509416 0.000000 3 H 2.128898 1.090163 0.000000 4 H 2.128921 1.090165 1.786512 0.000000 5 H 2.128941 1.090167 1.786516 1.786534 0.000000 6 C 1.509420 2.464864 2.686400 2.686394 3.408882 7 H 2.128929 2.686410 2.445696 3.028686 3.680031 8 H 2.128935 3.408878 3.680003 3.680022 4.232280 9 H 2.128924 2.686426 3.028743 2.445708 3.680037 10 C 1.509423 2.464878 2.686390 3.408880 2.686470 11 H 2.128915 2.686412 3.028683 3.680035 2.445760 12 H 2.128923 3.408875 3.679997 4.232253 3.680066 13 H 2.128937 2.686463 2.445730 3.680047 3.028819 14 C 1.509423 2.464872 3.408861 2.686448 2.686445 15 H 2.128920 2.686320 3.679946 2.445641 3.028598 16 H 2.128918 3.408868 4.232227 3.679982 3.680109 17 H 2.128942 2.686549 3.680114 3.028945 2.445889 6 7 8 9 10 6 C 0.000000 7 H 1.090171 0.000000 8 H 1.090173 1.786524 0.000000 9 H 1.090167 1.786527 1.786530 0.000000 10 C 2.464860 2.686420 2.686407 3.408868 0.000000 11 H 3.408861 3.680015 3.680023 4.232245 1.090167 12 H 2.686418 3.028753 2.445716 3.680020 1.090164 13 H 2.686402 2.445712 3.028689 3.680022 1.090165 14 C 2.464875 3.408884 2.686453 2.686417 2.464889 15 H 2.686515 3.680093 3.028914 2.445818 3.408885 16 H 2.686309 3.679955 2.445630 3.028553 2.686539 17 H 3.408888 4.232277 3.680008 3.680085 2.686368 11 12 13 14 15 11 H 0.000000 12 H 1.786530 0.000000 13 H 1.786529 1.786505 0.000000 14 C 2.686447 2.686428 3.408895 0.000000 15 H 3.679996 3.680081 4.232267 1.090168 0.000000 16 H 3.028929 2.445846 3.680105 1.090165 1.786513 17 H 2.445677 3.028608 3.680014 1.090167 1.786527 16 17 16 H 0.000000 17 H 1.786529 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 7 0 0.000005 0.000000 0.000008 2 6 0 0.364422 -1.416347 0.373500 3 1 0 -0.517137 -2.048221 0.263752 4 1 0 1.157581 -1.763155 -0.289133 5 1 0 0.708423 -1.431250 1.407863 6 6 0 -0.478497 0.035689 -1.431114 7 1 0 -1.353483 -0.607510 -1.526864 8 1 0 -0.738943 1.061969 -1.690714 9 1 0 0.321251 -0.322359 -2.079705 10 6 0 -1.098292 0.493644 0.910182 11 1 0 -0.742961 0.463915 1.940386 12 1 0 -1.353874 1.516374 0.632409 13 1 0 -1.968492 -0.153060 0.796226 14 6 0 1.212369 0.887015 0.147437 15 1 0 1.999045 0.522204 -0.513261 16 1 0 0.938879 1.906638 -0.124650 17 1 0 1.549658 0.854446 1.183603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174958 4.6174575 4.6174362 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 213.0905246176 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= 0.982383 -0.183450 0.035501 0.003158 Ang= -21.54 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273573 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -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 7 -0.000002795 -0.000009828 0.000001547 2 6 -0.000001463 0.000007114 -0.000002254 3 1 -0.000001487 0.000002546 -0.000000837 4 1 -0.000000593 -0.000000489 -0.000000047 5 1 0.000001514 -0.000001215 0.000004903 6 6 0.000000545 0.000006102 0.000006885 7 1 0.000002789 -0.000005878 -0.000001883 8 1 0.000003502 0.000002080 -0.000003496 9 1 -0.000002005 -0.000000040 0.000000430 10 6 -0.000000691 -0.000001730 0.000000637 11 1 -0.000002670 0.000002125 0.000002775 12 1 0.000002118 -0.000002814 -0.000001868 13 1 0.000000835 -0.000000014 -0.000003741 14 6 0.000001261 0.000002742 0.000001870 15 1 -0.000002328 0.000001358 -0.000000499 16 1 -0.000001608 -0.000004208 -0.000004022 17 1 0.000003076 0.000002149 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009828 RMS 0.000003102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006201 RMS 0.000002194 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= 2.19D-06 DEPred=-2.81D-09 R=-7.79D+02 Trust test=-7.79D+02 RLast= 2.70D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00326 0.00829 0.00900 0.01248 0.05241 Eigenvalues --- 0.05299 0.05570 0.06035 0.06164 0.06169 Eigenvalues --- 0.06169 0.06229 0.06517 0.06839 0.08225 Eigenvalues --- 0.14372 0.14752 0.15377 0.15637 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16479 Eigenvalues --- 0.18898 0.19556 0.23671 0.28755 0.34017 Eigenvalues --- 0.34920 0.36384 0.36774 0.37127 0.37204 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37606 0.39968 0.41303 0.46742 0.50605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.68511 0.29719 0.01888 0.17437 -0.17553 Iteration 1 RMS(Cart)= 0.00005346 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 2.85238 0.00000 0.00001 -0.00001 -0.00001 2.85238 R2 2.85239 0.00000 -0.00001 0.00002 0.00001 2.85240 R3 2.85240 0.00000 0.00000 0.00000 0.00000 2.85239 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 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06012 -0.00001 -0.00001 0.00000 0.00000 2.06012 R9 2.06013 -0.00001 -0.00001 0.00000 0.00000 2.06012 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R14 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 A1 1.91063 0.00000 -0.00001 -0.00001 -0.00002 1.91061 A2 1.91064 0.00000 0.00000 0.00000 0.00000 1.91065 A3 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91063 A4 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A5 1.91063 0.00000 0.00001 0.00000 0.00001 1.91065 A6 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A7 1.90047 0.00000 0.00002 -0.00001 0.00001 1.90048 A8 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A9 1.90052 -0.00001 0.00000 -0.00002 -0.00001 1.90051 A10 1.92065 0.00000 -0.00001 0.00002 0.00001 1.92066 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A13 1.90050 0.00000 -0.00002 0.00001 0.00000 1.90049 A14 1.90051 0.00000 0.00001 0.00001 0.00002 1.90052 A15 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A16 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A17 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A18 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A19 1.90048 0.00001 0.00001 0.00000 0.00001 1.90049 A20 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A21 1.90051 0.00000 -0.00001 0.00001 0.00001 1.90052 A22 1.92067 0.00000 0.00000 0.00001 0.00000 1.92068 A23 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A24 1.92064 0.00000 0.00001 0.00000 0.00001 1.92064 A25 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90049 A26 1.90049 0.00001 0.00002 -0.00001 0.00001 1.90050 A27 1.90052 0.00000 -0.00001 0.00000 0.00000 1.90051 A28 1.92064 0.00000 0.00000 0.00001 0.00000 1.92065 A29 1.92066 0.00000 0.00001 -0.00001 -0.00001 1.92066 A30 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92067 D1 -1.04722 0.00000 0.00005 0.00000 0.00005 -1.04717 D2 1.04715 0.00000 0.00004 0.00002 0.00007 1.04722 D3 3.14158 0.00000 0.00003 0.00002 0.00006 -3.14155 D4 1.04716 0.00000 0.00005 0.00000 0.00005 1.04720 D5 3.14153 0.00000 0.00004 0.00002 0.00006 3.14159 D6 -1.04723 0.00000 0.00003 0.00002 0.00005 -1.04718 D7 3.14158 0.00000 0.00005 0.00000 0.00005 -3.14156 D8 -1.04724 0.00000 0.00004 0.00002 0.00006 -1.04718 D9 1.04719 0.00000 0.00003 0.00002 0.00005 1.04724 D10 1.04718 0.00000 -0.00001 0.00000 0.00000 1.04717 D11 3.14156 0.00000 -0.00001 0.00002 0.00001 3.14157 D12 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D13 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D14 1.04717 0.00000 -0.00001 0.00002 0.00001 1.04718 D15 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D16 3.14157 0.00000 -0.00002 0.00000 -0.00001 3.14156 D17 -1.04723 0.00000 -0.00002 0.00002 0.00000 -1.04723 D18 1.04718 0.00000 -0.00001 0.00001 0.00000 1.04717 D19 1.04718 0.00000 0.00000 0.00009 0.00009 1.04727 D20 3.14158 0.00000 0.00000 0.00009 0.00009 -3.14151 D21 -1.04723 0.00000 0.00000 0.00009 0.00010 -1.04713 D22 3.14156 0.00000 -0.00001 0.00008 0.00007 -3.14155 D23 -1.04722 0.00000 -0.00001 0.00009 0.00007 -1.04715 D24 1.04715 0.00000 -0.00001 0.00009 0.00008 1.04723 D25 -1.04723 0.00000 0.00001 0.00008 0.00009 -1.04714 D26 1.04717 0.00000 0.00001 0.00008 0.00009 1.04726 D27 3.14155 0.00000 0.00001 0.00008 0.00009 -3.14154 D28 1.04699 0.00000 0.00000 0.00008 0.00008 1.04707 D29 3.14135 0.00000 0.00001 0.00009 0.00009 3.14144 D30 -1.04742 0.00000 0.00000 0.00009 0.00009 -1.04733 D31 -1.04740 0.00000 0.00001 0.00008 0.00010 -1.04730 D32 1.04696 0.00000 0.00001 0.00009 0.00011 1.04707 D33 3.14138 0.00000 0.00001 0.00009 0.00011 3.14149 D34 3.14140 0.00000 0.00000 0.00009 0.00009 3.14149 D35 -1.04742 0.00000 0.00000 0.00009 0.00010 -1.04732 D36 1.04700 0.00000 0.00000 0.00010 0.00010 1.04709 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.101284D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195128 0.073156 -0.000010 2 6 0 0.308061 0.784707 -1.232414 3 1 0 -0.060590 1.810602 -1.222870 4 1 0 1.398169 0.779258 -1.222750 5 1 0 -0.060425 0.263439 -2.116133 6 6 0 0.307858 0.784809 1.232436 7 1 0 -0.060789 1.810710 1.222773 8 1 0 -0.060753 0.263601 2.116145 9 1 0 1.397971 0.779362 1.222957 10 6 0 -1.704549 0.073048 -0.000113 11 1 0 -2.057399 -0.442784 -0.893352 12 1 0 -2.057507 -0.442613 0.893178 13 1 0 -2.057597 1.104464 -0.000224 14 6 0 0.308135 -1.349897 0.000076 15 1 0 1.398244 -1.338741 0.000043 16 1 0 -0.060355 -1.854537 0.893392 17 1 0 -0.060419 -1.854682 -0.893134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509412 0.000000 3 H 2.128899 1.090163 0.000000 4 H 2.128913 1.090165 1.786519 0.000000 5 H 2.128927 1.090166 1.786514 1.786532 0.000000 6 C 1.509426 2.464850 2.686361 2.686400 3.408867 7 H 2.128929 2.686387 2.445644 3.028702 3.679992 8 H 2.128952 3.408874 3.679978 3.680024 4.232278 9 H 2.128929 2.686407 3.028684 2.445707 3.680029 10 C 1.509421 2.464878 2.686416 3.408875 2.686435 11 H 2.128922 2.686466 3.028792 3.680060 2.445782 12 H 2.128910 3.408867 3.679989 4.232236 3.680054 13 H 2.128940 2.686424 2.445717 3.680034 3.028711 14 C 1.509421 2.464867 3.408858 2.686406 2.686453 15 H 2.128917 2.686352 3.679957 2.445638 3.028680 16 H 2.128927 3.408870 4.232235 3.679976 3.680090 17 H 2.128938 2.686497 3.680086 3.028822 2.445846 6 7 8 9 10 6 C 0.000000 7 H 1.090169 0.000000 8 H 1.090171 1.786522 0.000000 9 H 1.090167 1.786521 1.786524 0.000000 10 C 2.464865 2.686423 2.686433 3.408872 0.000000 11 H 3.408871 3.680037 3.680034 4.232255 1.090166 12 H 2.686375 3.028693 2.445693 3.679987 1.090163 13 H 2.686449 2.445761 3.028771 3.680056 1.090166 14 C 2.464889 3.408890 2.686485 2.686433 2.464887 15 H 2.686484 3.680067 3.028871 2.445788 3.408882 16 H 2.686388 3.680018 2.445738 3.028655 2.686505 17 H 3.408898 4.232276 3.680065 3.680072 2.686408 11 12 13 14 15 11 H 0.000000 12 H 1.786530 0.000000 13 H 1.786521 1.786510 0.000000 14 C 2.686413 2.686458 3.408897 0.000000 15 H 3.679995 3.680075 4.232268 1.090167 0.000000 16 H 3.028809 2.445843 3.680111 1.090165 1.786513 17 H 2.445687 3.028730 3.680021 1.090166 1.786522 16 17 16 H 0.000000 17 H 1.786526 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 7 0 0.000009 0.000009 0.000004 2 6 0 0.117468 -0.827673 1.256774 3 1 0 -0.883387 -1.062061 1.619827 4 1 0 0.655679 -1.746939 1.024960 5 1 0 0.662474 -0.254639 2.007147 6 6 0 -0.753263 -0.781764 -1.048700 7 1 0 -1.747337 -1.016515 -0.667680 8 1 0 -0.832596 -0.175821 -1.951480 9 1 0 -0.208290 -1.701391 -1.262607 10 6 0 -0.743831 1.277197 0.306348 11 1 0 -0.192078 1.833930 1.064028 12 1 0 -0.823244 1.867120 -0.606965 13 1 0 -1.737975 1.026487 0.676865 14 6 0 1.379626 0.332241 -0.514418 15 1 0 1.908059 -0.596052 -0.732352 16 1 0 1.283785 0.929435 -1.421410 17 1 0 1.914844 0.896377 0.249621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175042 4.6174716 4.6174163 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 213.0905654801 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= 0.915003 0.372688 -0.058336 0.143075 Ang= 47.59 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272180 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -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 7 -0.000005770 0.000002817 -0.000006600 2 6 -0.000006142 0.000000428 -0.000001244 3 1 -0.000002102 0.000000735 -0.000000458 4 1 -0.000001710 0.000004132 -0.000002863 5 1 0.000003180 -0.000002288 0.000000534 6 6 0.000007199 0.000000496 0.000003931 7 1 -0.000000734 -0.000003406 0.000000755 8 1 0.000002129 -0.000000088 -0.000004396 9 1 -0.000001927 0.000003512 0.000001101 10 6 0.000008187 -0.000000611 0.000001513 11 1 -0.000003328 -0.000000770 0.000001995 12 1 -0.000003642 -0.000003883 -0.000000678 13 1 -0.000000377 -0.000002822 0.000002833 14 6 0.000002114 0.000001629 0.000006690 15 1 0.000000538 -0.000003460 -0.000001610 16 1 -0.000000053 -0.000000031 -0.000002737 17 1 0.000002437 0.000003611 0.000001233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008187 RMS 0.000003192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008041 RMS 0.000002250 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= 1.39D-06 DEPred=-1.10D-09 R=-1.26D+03 Trust test=-1.26D+03 RLast= 4.23D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00328 0.00866 0.01016 0.01307 0.05220 Eigenvalues --- 0.05271 0.05449 0.05947 0.06167 0.06169 Eigenvalues --- 0.06229 0.06305 0.06476 0.07329 0.08579 Eigenvalues --- 0.13929 0.14446 0.15290 0.15647 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16271 0.17596 Eigenvalues --- 0.18861 0.22624 0.26235 0.31833 0.33779 Eigenvalues --- 0.36350 0.36444 0.36775 0.37138 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.38269 Eigenvalues --- 0.39290 0.39905 0.40682 0.48414 0.56231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.72852 0.11939 0.07409 -0.13334 0.21134 Iteration 1 RMS(Cart)= 0.00004973 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 2.85238 0.00000 0.00001 -0.00002 -0.00001 2.85237 R2 2.85240 0.00000 0.00000 0.00001 0.00001 2.85241 R3 2.85239 0.00000 0.00000 -0.00001 0.00000 2.85239 R4 2.85239 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 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 A1 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A2 1.91065 0.00000 -0.00001 0.00001 0.00000 1.91065 A3 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A4 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A5 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91063 A6 1.91065 0.00000 0.00000 -0.00001 -0.00002 1.91063 A7 1.90048 0.00000 0.00000 -0.00001 -0.00001 1.90046 A8 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A9 1.90051 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A10 1.92066 0.00000 0.00000 0.00002 0.00001 1.92067 A11 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A12 1.92068 0.00000 0.00000 0.00000 0.00000 1.92067 A13 1.90049 0.00000 0.00000 0.00001 0.00001 1.90051 A14 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A15 1.90050 0.00001 0.00000 0.00002 0.00001 1.90051 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A18 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A19 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A20 1.90048 0.00001 0.00000 0.00001 0.00001 1.90049 A21 1.90052 0.00000 -0.00001 0.00002 0.00000 1.90052 A22 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92067 A23 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A24 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A25 1.90049 0.00001 0.00000 0.00004 0.00003 1.90052 A26 1.90050 0.00000 -0.00001 -0.00001 -0.00001 1.90049 A27 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A28 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A29 1.92066 0.00000 0.00001 -0.00002 -0.00002 1.92064 A30 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 D1 -1.04717 0.00000 -0.00006 -0.00003 -0.00009 -1.04725 D2 1.04722 0.00000 -0.00006 -0.00001 -0.00007 1.04714 D3 -3.14155 0.00000 -0.00007 -0.00001 -0.00008 3.14156 D4 1.04720 0.00000 -0.00006 -0.00002 -0.00008 1.04713 D5 3.14159 0.00000 -0.00006 0.00000 -0.00006 3.14152 D6 -1.04718 0.00000 -0.00007 -0.00001 -0.00007 -1.04725 D7 -3.14156 0.00000 -0.00007 -0.00002 -0.00009 3.14154 D8 -1.04718 0.00000 -0.00007 0.00000 -0.00007 -1.04725 D9 1.04724 0.00000 -0.00007 -0.00001 -0.00008 1.04716 D10 1.04717 0.00000 0.00001 0.00003 0.00005 1.04722 D11 3.14157 0.00000 0.00000 0.00004 0.00005 -3.14157 D12 -1.04721 0.00000 0.00000 0.00004 0.00004 -1.04717 D13 -1.04721 0.00000 0.00001 0.00003 0.00004 -1.04718 D14 1.04718 0.00000 0.00001 0.00003 0.00004 1.04722 D15 3.14159 0.00000 0.00001 0.00003 0.00003 -3.14157 D16 3.14156 0.00000 0.00002 0.00005 0.00006 -3.14156 D17 -1.04723 0.00000 0.00001 0.00006 0.00006 -1.04716 D18 1.04717 0.00000 0.00001 0.00005 0.00006 1.04723 D19 1.04727 0.00000 -0.00008 0.00007 -0.00001 1.04726 D20 -3.14151 0.00000 -0.00008 0.00006 -0.00001 -3.14153 D21 -1.04713 0.00000 -0.00008 0.00007 -0.00001 -1.04714 D22 -3.14155 0.00000 -0.00007 0.00007 0.00000 -3.14155 D23 -1.04715 0.00000 -0.00007 0.00007 0.00000 -1.04715 D24 1.04723 0.00000 -0.00007 0.00007 0.00000 1.04723 D25 -1.04714 0.00000 -0.00008 0.00005 -0.00002 -1.04716 D26 1.04726 0.00000 -0.00007 0.00005 -0.00002 1.04724 D27 -3.14154 0.00000 -0.00007 0.00005 -0.00002 -3.14156 D28 1.04707 0.00000 -0.00003 0.00011 0.00009 1.04716 D29 3.14144 0.00000 -0.00002 0.00013 0.00011 3.14155 D30 -1.04733 0.00000 -0.00003 0.00012 0.00009 -1.04723 D31 -1.04730 0.00000 -0.00004 0.00011 0.00007 -1.04723 D32 1.04707 0.00000 -0.00003 0.00013 0.00010 1.04717 D33 3.14149 0.00000 -0.00004 0.00012 0.00008 3.14156 D34 3.14149 0.00000 -0.00004 0.00012 0.00009 3.14157 D35 -1.04732 0.00000 -0.00003 0.00014 0.00011 -1.04721 D36 1.04709 0.00000 -0.00004 0.00013 0.00009 1.04718 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-9.804602D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195119 0.073165 -0.000018 2 6 0 0.308056 0.784711 -1.232426 3 1 0 -0.060670 1.810579 -1.222914 4 1 0 1.398165 0.779326 -1.222747 5 1 0 -0.060382 0.263385 -2.116128 6 6 0 0.307881 0.784811 1.232434 7 1 0 -0.060794 1.810702 1.222813 8 1 0 -0.060693 0.263564 2.116134 9 1 0 1.397993 0.779402 1.222939 10 6 0 -1.704538 0.073053 -0.000110 11 1 0 -2.057404 -0.442772 -0.893348 12 1 0 -2.057499 -0.442616 0.893178 13 1 0 -2.057593 1.104469 -0.000212 14 6 0 0.308124 -1.349896 0.000084 15 1 0 1.398235 -1.338793 0.000131 16 1 0 -0.060463 -1.854539 0.893357 17 1 0 -0.060372 -1.854652 -0.893166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509408 0.000000 3 H 2.128886 1.090162 0.000000 4 H 2.128916 1.090165 1.786527 0.000000 5 H 2.128910 1.090164 1.786517 1.786528 0.000000 6 C 1.509433 2.464860 2.686403 2.686385 3.408866 7 H 2.128943 2.686430 2.445727 3.028707 3.680044 8 H 2.128948 3.408874 3.680013 3.680000 4.232262 9 H 2.128944 2.686412 3.028732 2.445686 3.680014 10 C 1.509418 2.464872 2.686363 3.408874 2.686449 11 H 2.128927 2.686464 3.028721 3.680079 2.445802 12 H 2.128917 3.408867 3.679953 4.232244 3.680059 13 H 2.128943 2.686427 2.445668 3.680023 3.028758 14 C 1.509422 2.464878 3.408860 2.686464 2.686414 15 H 2.128944 2.686439 3.680052 2.445784 3.028711 16 H 2.128918 3.408871 4.232220 3.680046 3.680027 17 H 2.128931 2.686461 3.680034 3.028828 2.445754 6 7 8 9 10 6 C 0.000000 7 H 1.090169 0.000000 8 H 1.090170 1.786522 0.000000 9 H 1.090167 1.786516 1.786519 0.000000 10 C 2.464871 2.686421 2.686448 3.408881 0.000000 11 H 3.408882 3.680045 3.680046 4.232274 1.090167 12 H 2.686391 3.028685 2.445719 3.680013 1.090165 13 H 2.686459 2.445764 3.028803 3.680060 1.090168 14 C 2.464885 3.408893 2.686437 2.686466 2.464872 15 H 2.686473 3.680087 3.028777 2.445815 3.408887 16 H 2.686413 3.680018 2.445719 3.028756 2.686424 17 H 3.408893 4.232280 3.680044 3.680078 2.686425 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 H 1.786518 1.786510 0.000000 14 C 2.686413 2.686438 3.408889 0.000000 15 H 3.680027 3.680050 4.232290 1.090168 0.000000 16 H 3.028724 2.445747 3.680043 1.090165 1.786519 17 H 2.445719 3.028760 3.680035 1.090167 1.786513 16 17 16 H 0.000000 17 H 1.786524 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 7 0 0.000008 -0.000002 0.000012 2 6 0 -0.438810 -0.406816 1.385744 3 1 0 -1.382842 0.087269 1.616263 4 1 0 -0.567341 -1.489064 1.411781 5 1 0 0.325912 -0.104000 2.101257 6 6 0 -1.050382 -0.413496 -1.002031 7 1 0 -1.989696 0.080595 -0.752969 8 1 0 -0.724187 -0.115458 -1.998646 9 1 0 -1.174134 -1.495697 -0.957426 10 6 0 0.181950 1.497550 -0.050794 11 1 0 0.941874 1.785631 0.675833 12 1 0 0.498524 1.780768 -1.054800 13 1 0 -0.766916 1.976807 0.190931 14 6 0 1.307241 -0.677242 -0.332919 15 1 0 1.165251 -1.757404 -0.293498 16 1 0 1.615102 -0.377141 -1.334727 17 1 0 2.058412 -0.372269 0.395915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174897 4.6174561 4.6174344 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 213.0904838476 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= 0.940199 0.111040 0.049256 0.318229 Ang= 39.83 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272866 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -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 7 0.000004295 -0.000006884 0.000012634 2 6 -0.000004972 -0.000003577 0.000001894 3 1 0.000004366 0.000005106 -0.000005506 4 1 0.000001504 0.000002762 -0.000002771 5 1 0.000002234 0.000000746 -0.000001081 6 6 -0.000004067 0.000001644 0.000002078 7 1 0.000000757 -0.000001777 -0.000000971 8 1 0.000000962 -0.000000693 -0.000002824 9 1 -0.000000395 -0.000001522 -0.000000301 10 6 -0.000002227 0.000001992 -0.000001422 11 1 -0.000000461 0.000000133 0.000001988 12 1 0.000000149 -0.000003574 -0.000002057 13 1 0.000002604 -0.000001931 0.000000247 14 6 0.000000521 0.000003225 -0.000003637 15 1 -0.000003320 0.000006422 -0.000001488 16 1 -0.000000539 -0.000002501 0.000000669 17 1 -0.000001412 0.000000428 0.000002546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012634 RMS 0.000003264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011134 RMS 0.000002808 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= -6.86D-07 DEPred=-9.80D-10 R= 6.99D+02 Trust test= 6.99D+02 RLast= 3.98D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00475 0.00946 0.01034 0.01323 0.05230 Eigenvalues --- 0.05439 0.05594 0.06059 0.06171 0.06190 Eigenvalues --- 0.06223 0.06343 0.06652 0.07806 0.08512 Eigenvalues --- 0.14490 0.14933 0.15265 0.15886 0.15999 Eigenvalues --- 0.16000 0.16000 0.16224 0.17125 0.18852 Eigenvalues --- 0.19999 0.21844 0.25401 0.31957 0.35422 Eigenvalues --- 0.36043 0.36455 0.37100 0.37180 0.37224 Eigenvalues --- 0.37230 0.37230 0.37233 0.37449 0.37939 Eigenvalues --- 0.38845 0.40032 0.40686 0.53845 0.64211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.50740 0.01357 0.18032 0.23218 0.06652 Iteration 1 RMS(Cart)= 0.00004040 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 2.85237 0.00001 0.00001 0.00000 0.00002 2.85238 R2 2.85241 0.00000 -0.00002 0.00001 -0.00001 2.85240 R3 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R4 2.85239 -0.00001 0.00000 -0.00001 -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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R9 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06012 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R14 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 A1 1.91062 0.00000 0.00000 0.00001 0.00001 1.91062 A2 1.91065 0.00000 0.00000 0.00000 0.00000 1.91064 A3 1.91065 0.00000 -0.00001 0.00000 -0.00002 1.91063 A4 1.91062 0.00000 0.00000 0.00001 0.00000 1.91063 A5 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A6 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91064 A7 1.90046 0.00001 0.00002 0.00001 0.00003 1.90049 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90050 0.00000 0.00002 -0.00002 0.00000 1.90050 A10 1.92067 -0.00001 -0.00002 0.00001 -0.00002 1.92065 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A13 1.90051 0.00000 -0.00001 0.00001 -0.00001 1.90050 A14 1.90051 0.00000 0.00001 -0.00001 -0.00001 1.90050 A15 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A16 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A17 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A18 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A19 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A20 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A21 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A22 1.92067 0.00000 0.00000 -0.00001 0.00000 1.92066 A23 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A24 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A25 1.90052 -0.00001 -0.00003 -0.00001 -0.00003 1.90049 A26 1.90049 0.00000 0.00002 -0.00001 0.00001 1.90050 A27 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A28 1.92065 0.00000 -0.00001 0.00002 0.00001 1.92066 A29 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A30 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 D1 -1.04725 0.00000 0.00003 -0.00002 0.00001 -1.04724 D2 1.04714 0.00000 0.00001 0.00000 0.00000 1.04715 D3 3.14156 0.00000 0.00001 -0.00002 -0.00001 3.14155 D4 1.04713 0.00000 0.00002 0.00000 0.00002 1.04714 D5 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D6 -1.04725 0.00000 0.00001 -0.00001 0.00000 -1.04725 D7 3.14154 0.00000 0.00003 -0.00002 0.00001 3.14155 D8 -1.04725 0.00000 0.00001 0.00000 0.00001 -1.04725 D9 1.04716 0.00000 0.00001 -0.00002 -0.00001 1.04715 D10 1.04722 0.00000 -0.00003 0.00000 -0.00002 1.04719 D11 -3.14157 0.00000 -0.00004 0.00001 -0.00002 3.14159 D12 -1.04717 0.00000 -0.00003 0.00000 -0.00002 -1.04720 D13 -1.04718 0.00000 -0.00002 -0.00001 -0.00003 -1.04720 D14 1.04722 0.00000 -0.00003 0.00000 -0.00003 1.04719 D15 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D16 -3.14156 0.00000 -0.00004 0.00000 -0.00004 3.14159 D17 -1.04716 0.00000 -0.00005 0.00001 -0.00004 -1.04720 D18 1.04723 0.00000 -0.00004 0.00000 -0.00004 1.04719 D19 1.04726 0.00000 -0.00005 -0.00002 -0.00007 1.04719 D20 -3.14153 0.00000 -0.00005 -0.00003 -0.00008 3.14158 D21 -1.04714 0.00000 -0.00005 -0.00002 -0.00007 -1.04721 D22 -3.14155 0.00000 -0.00006 0.00000 -0.00006 3.14157 D23 -1.04715 0.00000 -0.00005 -0.00001 -0.00007 -1.04722 D24 1.04723 0.00000 -0.00006 0.00000 -0.00006 1.04717 D25 -1.04716 0.00000 -0.00004 -0.00001 -0.00005 -1.04721 D26 1.04724 0.00000 -0.00004 -0.00002 -0.00006 1.04718 D27 -3.14156 0.00000 -0.00004 -0.00001 -0.00005 3.14157 D28 1.04716 0.00000 -0.00008 0.00001 -0.00007 1.04709 D29 3.14155 0.00000 -0.00010 0.00002 -0.00007 3.14148 D30 -1.04723 0.00000 -0.00009 0.00002 -0.00007 -1.04730 D31 -1.04723 0.00000 -0.00008 0.00001 -0.00007 -1.04730 D32 1.04717 0.00000 -0.00009 0.00002 -0.00007 1.04709 D33 3.14156 0.00000 -0.00008 0.00001 -0.00007 3.14150 D34 3.14157 0.00000 -0.00009 0.00001 -0.00008 3.14150 D35 -1.04721 0.00000 -0.00010 0.00002 -0.00008 -1.04730 D36 1.04718 0.00000 -0.00009 0.00001 -0.00008 1.04711 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-6.320759D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195124 0.073165 -0.000006 2 6 0 0.308059 0.784703 -1.232425 3 1 0 -0.060637 1.810583 -1.222944 4 1 0 1.398168 0.779308 -1.222744 5 1 0 -0.060370 0.263367 -2.116125 6 6 0 0.307870 0.784812 1.232441 7 1 0 -0.060783 1.810708 1.222797 8 1 0 -0.060734 0.263580 2.116135 9 1 0 1.397981 0.779372 1.222957 10 6 0 -1.704545 0.073051 -0.000108 11 1 0 -2.057403 -0.442722 -0.893376 12 1 0 -2.057507 -0.442677 0.893144 13 1 0 -2.057587 1.104468 -0.000154 14 6 0 0.308125 -1.349889 0.000086 15 1 0 1.398233 -1.338742 0.000060 16 1 0 -0.060390 -1.854528 0.893392 17 1 0 -0.060427 -1.854661 -0.893129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509416 0.000000 3 H 2.128916 1.090164 0.000000 4 H 2.128921 1.090165 1.786516 0.000000 5 H 2.128918 1.090163 1.786518 1.786521 0.000000 6 C 1.509428 2.464867 2.686433 2.686395 3.408871 7 H 2.128932 2.686420 2.445741 3.028696 3.680036 8 H 2.128937 3.408875 3.680036 3.680011 4.232260 9 H 2.128932 2.686421 3.028761 2.445701 3.680016 10 C 1.509420 2.464879 2.686406 3.408880 2.686458 11 H 2.128927 2.686436 3.028708 3.680056 2.445775 12 H 2.128915 3.408873 3.680013 4.232248 3.680048 13 H 2.128932 2.686452 2.445736 3.680041 3.028805 14 C 1.509418 2.464866 3.408866 2.686445 2.686398 15 H 2.128913 2.686357 3.679984 2.445687 3.028616 16 H 2.128923 3.408870 4.232247 3.680016 3.680037 17 H 2.128926 2.686474 3.680052 3.028851 2.445764 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090167 1.786521 0.000000 9 H 1.090166 1.786519 1.786521 0.000000 10 C 2.464872 2.686429 2.686428 3.408877 0.000000 11 H 3.408879 3.680031 3.680042 4.232264 1.090165 12 H 2.686421 3.028749 2.445733 3.680024 1.090164 13 H 2.686421 2.445733 3.028728 3.680032 1.090165 14 C 2.464882 3.408884 2.686447 2.686438 2.464873 15 H 2.686473 3.680061 3.028827 2.445789 3.408869 16 H 2.686389 3.680009 2.445707 3.028678 2.686475 17 H 3.408887 4.232266 3.680029 3.680068 2.686388 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 H 1.786518 1.786516 0.000000 14 C 2.686438 2.686411 3.408880 0.000000 15 H 3.680014 3.680037 4.232253 1.090165 0.000000 16 H 3.028828 2.445772 3.680065 1.090165 1.786522 17 H 2.445707 3.028663 3.680013 1.090165 1.786518 16 17 16 H 0.000000 17 H 1.786521 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 7 0 0.000005 0.000003 0.000003 2 6 0 0.352711 -0.958789 1.111152 3 1 0 -0.517228 -1.087878 1.755357 4 1 0 0.639302 -1.915510 0.674106 5 1 0 1.183473 -0.545572 1.683465 6 6 0 -1.149949 -0.559888 -0.801558 7 1 0 -2.008230 -0.692117 -0.142520 8 1 0 -1.396674 0.139377 -1.600695 9 1 0 -0.851640 -1.519692 -1.223754 10 6 0 -0.399266 1.330248 0.591085 11 1 0 0.437293 1.725725 1.167476 12 1 0 -0.651792 2.014831 -0.218874 13 1 0 -1.263393 1.183363 1.239291 14 6 0 1.196504 0.188429 -0.900680 15 1 0 1.476652 -0.777208 -1.322014 16 1 0 0.931545 0.881803 -1.699108 17 1 0 2.020657 0.592859 -0.312745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174793 4.6174753 4.6174367 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 213.0905985583 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= 0.937565 -0.199471 -0.173665 -0.225885 Ang= -40.71 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273688 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -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 7 -0.000001784 -0.000002662 0.000029642 2 6 -0.000000187 0.000003278 -0.000001352 3 1 -0.000002709 0.000000271 -0.000003238 4 1 0.000001653 0.000001581 -0.000003935 5 1 0.000000576 0.000002962 -0.000005265 6 6 0.000003671 -0.000000318 -0.000009936 7 1 -0.000000463 -0.000004556 -0.000002320 8 1 0.000000290 0.000000478 0.000001176 9 1 -0.000001087 0.000000511 0.000000791 10 6 0.000003003 0.000000603 -0.000002312 11 1 0.000000902 -0.000000523 0.000000922 12 1 -0.000002006 -0.000001479 0.000001151 13 1 0.000000350 0.000001161 -0.000001923 14 6 0.000000845 -0.000004908 0.000002015 15 1 -0.000003491 -0.000000326 -0.000002338 16 1 -0.000001144 0.000004854 -0.000004156 17 1 0.000001582 -0.000000926 0.000001080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029642 RMS 0.000004935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014851 RMS 0.000003042 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= -8.22D-07 DEPred=-6.32D-10 R= 1.30D+03 Trust test= 1.30D+03 RLast= 3.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00576 0.00971 0.01098 0.01154 0.03369 Eigenvalues --- 0.05414 0.05684 0.05889 0.06163 0.06214 Eigenvalues --- 0.06223 0.06386 0.06588 0.08135 0.08729 Eigenvalues --- 0.12658 0.14939 0.15508 0.15730 0.15993 Eigenvalues --- 0.16000 0.16069 0.16649 0.17367 0.18730 Eigenvalues --- 0.23271 0.23839 0.25365 0.33357 0.34720 Eigenvalues --- 0.35461 0.36278 0.36941 0.37114 0.37204 Eigenvalues --- 0.37228 0.37230 0.37233 0.37593 0.38431 Eigenvalues --- 0.39469 0.40650 0.47968 0.59970 1.22052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.12030 0.32762 0.04171 -0.02024 0.53061 Iteration 1 RMS(Cart)= 0.00001884 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 2.85238 0.00001 0.00000 0.00002 0.00002 2.85240 R2 2.85240 -0.00001 -0.00001 0.00000 -0.00001 2.85240 R3 2.85239 0.00000 0.00000 -0.00001 -0.00001 2.85238 R4 2.85239 0.00000 0.00001 -0.00002 -0.00001 2.85237 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 -0.00001 0.00000 2.06011 R8 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R9 2.06012 0.00000 0.00000 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R14 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R15 2.06011 -0.00001 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91062 0.00000 -0.00001 0.00001 0.00001 1.91063 A2 1.91064 0.00000 -0.00001 -0.00001 -0.00001 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 -0.00001 0.00002 0.00002 1.91064 A5 1.91064 0.00000 0.00001 0.00000 0.00001 1.91065 A6 1.91064 0.00000 0.00001 -0.00003 -0.00002 1.91061 A7 1.90049 0.00000 0.00000 0.00003 0.00003 1.90052 A8 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A9 1.90050 0.00001 0.00001 -0.00001 0.00000 1.90050 A10 1.92065 0.00000 -0.00001 0.00001 -0.00001 1.92065 A11 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A12 1.92066 0.00000 0.00000 -0.00003 -0.00002 1.92064 A13 1.90050 -0.00001 -0.00001 0.00000 -0.00001 1.90049 A14 1.90050 0.00000 0.00001 -0.00003 -0.00001 1.90049 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92066 0.00000 -0.00001 0.00002 0.00001 1.92066 A17 1.92065 0.00000 0.00000 0.00000 0.00001 1.92066 A18 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A19 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A20 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A21 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A22 1.92066 0.00000 0.00000 -0.00002 -0.00001 1.92065 A23 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A24 1.92065 0.00000 -0.00001 0.00003 0.00003 1.92068 A25 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90047 A26 1.90050 -0.00001 0.00001 -0.00002 -0.00001 1.90049 A27 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A28 1.92066 0.00000 -0.00001 0.00004 0.00003 1.92069 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 D1 -1.04724 0.00000 0.00000 -0.00001 -0.00002 -1.04726 D2 1.04715 0.00000 -0.00002 0.00002 0.00000 1.04715 D3 3.14155 0.00000 -0.00001 -0.00001 -0.00002 3.14153 D4 1.04714 0.00000 -0.00002 0.00002 0.00000 1.04715 D5 3.14153 0.00000 -0.00003 0.00005 0.00002 3.14155 D6 -1.04725 0.00000 -0.00002 0.00002 0.00000 -1.04725 D7 3.14155 0.00000 0.00000 -0.00003 -0.00003 3.14152 D8 -1.04725 0.00000 -0.00002 0.00000 -0.00002 -1.04726 D9 1.04715 0.00000 -0.00001 -0.00003 -0.00004 1.04712 D10 1.04719 0.00000 -0.00001 0.00002 0.00001 1.04721 D11 3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14159 D12 -1.04720 0.00000 -0.00001 0.00002 0.00001 -1.04719 D13 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D14 1.04719 0.00000 -0.00001 0.00002 0.00001 1.04720 D15 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D16 3.14159 0.00000 -0.00001 0.00003 0.00002 -3.14158 D17 -1.04720 0.00000 -0.00003 0.00004 0.00002 -1.04719 D18 1.04719 0.00000 -0.00001 0.00003 0.00001 1.04721 D19 1.04719 0.00000 -0.00001 -0.00001 -0.00002 1.04717 D20 3.14158 0.00000 0.00000 -0.00003 -0.00004 3.14155 D21 -1.04721 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D22 3.14157 0.00000 -0.00003 0.00002 -0.00001 3.14156 D23 -1.04722 0.00000 -0.00002 -0.00001 -0.00002 -1.04724 D24 1.04717 0.00000 -0.00003 0.00003 0.00000 1.04718 D25 -1.04721 0.00000 -0.00002 0.00002 0.00000 -1.04721 D26 1.04718 0.00000 -0.00001 -0.00001 -0.00001 1.04717 D27 3.14157 0.00000 -0.00002 0.00003 0.00001 3.14159 D28 1.04709 0.00000 -0.00003 0.00004 0.00001 1.04709 D29 3.14148 0.00000 -0.00004 0.00007 0.00003 3.14151 D30 -1.04730 0.00000 -0.00004 0.00005 0.00001 -1.04729 D31 -1.04730 0.00000 -0.00003 0.00002 -0.00001 -1.04731 D32 1.04709 0.00000 -0.00004 0.00005 0.00002 1.04711 D33 3.14150 0.00000 -0.00003 0.00003 0.00000 3.14150 D34 3.14150 0.00000 -0.00003 0.00001 -0.00002 3.14148 D35 -1.04730 0.00000 -0.00004 0.00004 0.00000 -1.04729 D36 1.04711 0.00000 -0.00004 0.00002 -0.00001 1.04709 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.462407D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195118 0.073170 0.000011 2 6 0 0.308059 0.784706 -1.232425 3 1 0 -0.060640 1.810587 -1.222978 4 1 0 1.398169 0.779320 -1.222767 5 1 0 -0.060362 0.263354 -2.116116 6 6 0 0.307880 0.784816 1.232454 7 1 0 -0.060788 1.810702 1.222810 8 1 0 -0.060720 0.263570 2.116136 9 1 0 1.397990 0.779385 1.222965 10 6 0 -1.704535 0.073042 -0.000105 11 1 0 -2.057385 -0.442723 -0.893379 12 1 0 -2.057504 -0.442711 0.893132 13 1 0 -2.057575 1.104461 -0.000155 14 6 0 0.308113 -1.349883 0.000093 15 1 0 1.398216 -1.338734 0.000056 16 1 0 -0.060422 -1.854519 0.893391 17 1 0 -0.060448 -1.854644 -0.893123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509426 0.000000 3 H 2.128944 1.090165 0.000000 4 H 2.128943 1.090166 1.786515 0.000000 5 H 2.128926 1.090162 1.786512 1.786506 0.000000 6 C 1.509424 2.464878 2.686477 2.686423 3.408877 7 H 2.128919 2.686427 2.445788 3.028721 3.680042 8 H 2.128920 3.408877 3.680075 3.680031 4.232253 9 H 2.128932 2.686432 3.028798 2.445732 3.680019 10 C 1.509417 2.464876 2.686424 3.408886 2.686453 11 H 2.128926 2.686421 3.028702 3.680045 2.445758 12 H 2.128915 3.408875 3.680047 4.232264 3.680038 13 H 2.128921 2.686439 2.445744 3.680036 3.028797 14 C 1.509412 2.464868 3.408879 2.686469 2.686382 15 H 2.128894 2.686345 3.679986 2.445700 3.028584 16 H 2.128910 3.408868 4.232259 3.680043 3.680016 17 H 2.128918 2.686465 3.680045 3.028861 2.445738 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 H 1.090164 1.786519 0.000000 9 H 1.090165 1.786518 1.786520 0.000000 10 C 2.464880 2.686426 2.686430 3.408883 0.000000 11 H 3.408884 3.680024 3.680041 4.232266 1.090163 12 H 2.686447 3.028767 2.445755 3.680047 1.090165 13 H 2.686424 2.445726 3.028732 3.680031 1.090166 14 C 2.464884 3.408874 2.686431 2.686454 2.464847 15 H 2.686466 3.680050 3.028807 2.445800 3.408838 16 H 2.686391 3.679995 2.445692 3.028702 2.686435 17 H 3.408884 4.232249 3.680010 3.680079 2.686351 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 H 1.786513 1.786534 0.000000 14 C 2.686412 2.686377 3.408854 0.000000 15 H 3.679978 3.680006 4.232221 1.090160 0.000000 16 H 3.028790 2.445718 3.680028 1.090163 1.786535 17 H 2.445665 3.028612 3.679975 1.090163 1.786514 16 17 16 H 0.000000 17 H 1.786513 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 7 0 -0.000003 0.000006 -0.000003 2 6 0 -0.582361 -1.362718 0.286717 3 1 0 -1.150059 -1.315520 1.216206 4 1 0 -1.237268 -1.647145 -0.537092 5 1 0 0.231719 -2.081477 0.382167 6 6 0 -1.116969 1.006268 -0.134854 7 1 0 -1.680549 1.035111 0.797882 8 1 0 -0.686206 1.986139 -0.341625 9 1 0 -1.767690 0.703443 -0.955415 10 6 0 0.909762 0.407031 1.133574 11 1 0 1.712247 -0.325471 1.222531 12 1 0 1.324816 1.391540 0.916931 13 1 0 0.330435 0.440548 2.056460 14 6 0 0.789568 -0.050578 -1.285438 15 1 0 0.124069 -0.345309 -2.097037 16 1 0 1.205452 0.937523 -1.483310 17 1 0 1.593058 -0.779445 -1.177673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175062 4.6174812 4.6174211 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 213.0907501661 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= 0.822878 -0.310129 -0.180945 0.440398 Ang= -69.25 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273218 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -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 7 -0.000021523 -0.000015033 -0.000019577 2 6 0.000004277 0.000002149 -0.000000511 3 1 0.000000006 -0.000002317 -0.000000544 4 1 -0.000000110 -0.000000272 0.000001125 5 1 -0.000002599 0.000000129 -0.000000651 6 6 0.000003816 -0.000001332 -0.000002122 7 1 0.000000641 0.000005774 0.000005517 8 1 0.000001498 0.000001550 0.000005561 9 1 -0.000001776 0.000001919 -0.000000222 10 6 -0.000000837 0.000007119 0.000002568 11 1 0.000004861 -0.000001089 -0.000000299 12 1 0.000000728 0.000003825 -0.000000015 13 1 0.000002318 -0.000003248 0.000004414 14 6 0.000004394 0.000006448 0.000004532 15 1 0.000001386 -0.000005753 0.000001732 16 1 0.000004906 0.000001968 -0.000000358 17 1 -0.000001989 -0.000001837 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021523 RMS 0.000005472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012255 RMS 0.000003004 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= 4.70D-07 DEPred=-9.46D-10 R=-4.97D+02 Trust test=-4.97D+02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00309 0.00958 0.01002 0.01504 0.04852 Eigenvalues --- 0.05431 0.05896 0.06056 0.06204 0.06233 Eigenvalues --- 0.06456 0.06599 0.07228 0.08055 0.08737 Eigenvalues --- 0.13716 0.14735 0.15579 0.15871 0.16000 Eigenvalues --- 0.16163 0.16430 0.17244 0.18756 0.20796 Eigenvalues --- 0.23419 0.24239 0.24494 0.33670 0.35446 Eigenvalues --- 0.36253 0.36546 0.36975 0.37161 0.37226 Eigenvalues --- 0.37230 0.37236 0.37366 0.37955 0.39154 Eigenvalues --- 0.39436 0.46402 0.54355 0.83071 1.06616 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.43510 0.19603 0.18109 -0.01740 0.20517 Iteration 1 RMS(Cart)= 0.00001216 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 2.85240 0.00000 -0.00001 0.00001 0.00000 2.85240 R2 2.85240 0.00001 0.00000 0.00001 0.00001 2.85241 R3 2.85238 -0.00001 0.00000 -0.00001 -0.00001 2.85238 R4 2.85237 0.00000 0.00001 0.00000 0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06011 0.00001 0.00001 0.00000 0.00001 2.06011 R9 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 A1 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A2 1.91063 0.00000 0.00001 0.00000 0.00000 1.91064 A3 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A4 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A5 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A6 1.91061 0.00000 0.00001 0.00000 0.00002 1.91063 A7 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90051 A8 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A9 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A10 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A11 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A12 1.92064 0.00000 0.00002 -0.00001 0.00001 1.92065 A13 1.90049 0.00001 0.00001 0.00001 0.00001 1.90051 A14 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92066 -0.00001 -0.00001 0.00000 -0.00001 1.92066 A17 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A18 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A19 1.90051 -0.00001 -0.00001 0.00000 -0.00001 1.90050 A20 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A21 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A22 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A23 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A24 1.92068 0.00000 -0.00002 0.00002 -0.00001 1.92068 A25 1.90047 0.00001 0.00001 0.00001 0.00002 1.90049 A26 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A27 1.90050 0.00000 0.00000 0.00000 0.00001 1.90051 A28 1.92069 -0.00001 -0.00002 0.00001 -0.00002 1.92068 A29 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A30 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 D1 -1.04726 0.00000 0.00001 -0.00001 0.00000 -1.04726 D2 1.04715 0.00000 0.00000 0.00000 0.00000 1.04715 D3 3.14153 0.00000 0.00002 -0.00001 0.00001 3.14154 D4 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04714 D5 3.14155 0.00000 -0.00002 0.00001 -0.00001 3.14154 D6 -1.04725 0.00000 0.00000 -0.00001 0.00000 -1.04725 D7 3.14152 0.00000 0.00002 -0.00001 0.00001 3.14153 D8 -1.04726 0.00000 0.00001 0.00001 0.00002 -1.04725 D9 1.04712 0.00000 0.00003 0.00000 0.00002 1.04714 D10 1.04721 0.00000 -0.00001 0.00002 0.00001 1.04722 D11 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14157 D12 -1.04719 0.00000 0.00000 0.00002 0.00001 -1.04718 D13 -1.04719 0.00000 0.00000 0.00002 0.00001 -1.04718 D14 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D15 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D16 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D17 -1.04719 0.00000 -0.00001 0.00001 0.00001 -1.04718 D18 1.04721 0.00000 0.00000 0.00001 0.00000 1.04721 D19 1.04717 0.00000 0.00002 0.00000 0.00002 1.04719 D20 3.14155 0.00000 0.00003 -0.00001 0.00002 3.14157 D21 -1.04722 0.00000 0.00001 0.00000 0.00002 -1.04721 D22 3.14156 0.00000 0.00001 -0.00001 0.00001 3.14157 D23 -1.04724 0.00000 0.00002 -0.00001 0.00001 -1.04723 D24 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D25 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D26 1.04717 0.00000 0.00001 -0.00001 0.00000 1.04717 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D28 1.04709 0.00000 -0.00001 0.00000 -0.00002 1.04708 D29 3.14151 0.00000 -0.00003 0.00001 -0.00002 3.14149 D30 -1.04729 0.00000 -0.00002 0.00000 -0.00002 -1.04731 D31 -1.04731 0.00000 0.00000 0.00001 0.00000 -1.04730 D32 1.04711 0.00000 -0.00002 0.00001 -0.00001 1.04710 D33 3.14150 0.00000 -0.00001 0.00001 -0.00001 3.14149 D34 3.14148 0.00000 0.00001 0.00000 0.00000 3.14148 D35 -1.04729 0.00000 -0.00001 0.00000 -0.00001 -1.04730 D36 1.04709 0.00000 0.00000 -0.00001 -0.00001 1.04709 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-6.223957D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195127 0.073165 0.000002 2 6 0 0.308057 0.784708 -1.232424 3 1 0 -0.060646 1.810587 -1.222963 4 1 0 1.398168 0.779318 -1.222758 5 1 0 -0.060367 0.263367 -2.116121 6 6 0 0.307875 0.784812 1.232448 7 1 0 -0.060791 1.810703 1.222822 8 1 0 -0.060709 0.263564 2.116140 9 1 0 1.397985 0.779389 1.222952 10 6 0 -1.704541 0.073049 -0.000110 11 1 0 -2.057385 -0.442725 -0.893383 12 1 0 -2.057514 -0.442693 0.893132 13 1 0 -2.057574 1.104470 -0.000165 14 6 0 0.308119 -1.349886 0.000092 15 1 0 1.398224 -1.338749 0.000054 16 1 0 -0.060406 -1.854515 0.893398 17 1 0 -0.060441 -1.854667 -0.893116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509424 0.000000 3 H 2.128935 1.090165 0.000000 4 H 2.128940 1.090168 1.786520 0.000000 5 H 2.128923 1.090162 1.786511 1.786513 0.000000 6 C 1.509429 2.464872 2.686460 2.686412 3.408874 7 H 2.128937 2.686438 2.445786 3.028726 3.680054 8 H 2.128934 3.408880 3.680067 3.680023 4.232262 9 H 2.128935 2.686418 3.028774 2.445710 3.680010 10 C 1.509414 2.464875 2.686410 3.408884 2.686454 11 H 2.128916 2.686421 3.028697 3.680045 2.445759 12 H 2.128914 3.408875 3.680029 4.232263 3.680044 13 H 2.128919 2.686432 2.445722 3.680029 3.028789 14 C 1.509415 2.464871 3.408877 2.686463 2.686397 15 H 2.128913 2.686361 3.679999 2.445706 3.028607 16 H 2.128910 3.408868 4.232252 3.680032 3.680031 17 H 2.128928 2.686488 3.680066 3.028875 2.445773 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090168 1.786520 0.000000 9 H 1.090165 1.786515 1.786519 0.000000 10 C 2.464878 2.686433 2.686447 3.408880 0.000000 11 H 3.408880 3.680035 3.680053 4.232259 1.090165 12 H 2.686442 3.028761 2.445768 3.680046 1.090165 13 H 2.686422 2.445732 3.028752 3.680024 1.090166 14 C 2.464881 3.408884 2.686432 2.686448 2.464862 15 H 2.686479 3.680073 3.028814 2.445810 3.408860 16 H 2.686379 3.679992 2.445681 3.028689 2.686455 17 H 3.408890 4.232272 3.680017 3.680081 2.686375 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 H 1.786520 1.786531 0.000000 14 C 2.686419 2.686399 3.408866 0.000000 15 H 3.679990 3.680032 4.232240 1.090162 0.000000 16 H 3.028806 2.445748 3.680044 1.090163 1.786527 17 H 2.445682 3.028639 3.679998 1.090166 1.786513 16 17 16 H 0.000000 17 H 1.786514 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 7 0 0.000006 0.000003 0.000000 2 6 0 -0.499474 -1.392084 0.301621 3 1 0 -1.124702 -1.357119 1.193992 4 1 0 -1.080839 -1.750333 -0.548166 5 1 0 0.356741 -2.045374 0.470628 6 6 0 -1.175987 0.916241 -0.236488 7 1 0 -1.796006 0.933318 0.660030 8 1 0 -0.804851 1.918100 -0.453286 9 1 0 -1.752065 0.540051 -1.082109 10 6 0 0.807403 0.509203 1.169255 11 1 0 1.653465 -0.158844 1.331588 12 1 0 1.163168 1.514210 0.941545 13 1 0 0.171976 0.529438 2.054853 14 6 0 0.868053 -0.033357 -1.234387 15 1 0 0.276147 -0.402274 -2.072242 16 1 0 1.223237 0.975893 -1.443468 17 1 0 1.713717 -0.697094 -1.053368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174866 4.6174620 4.6174384 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 213.0905713035 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= 0.998742 0.017143 0.029895 -0.036436 Ang= 5.75 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271642 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -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 7 0.000012182 0.000001434 0.000002047 2 6 0.000000440 -0.000000689 -0.000004301 3 1 0.000001000 -0.000002450 -0.000001494 4 1 -0.000002668 -0.000000977 0.000001663 5 1 0.000000565 0.000000724 0.000000497 6 6 -0.000006931 -0.000007014 -0.000008522 7 1 -0.000002074 0.000001430 0.000002736 8 1 -0.000000573 0.000002258 -0.000000429 9 1 0.000003872 0.000001682 0.000003052 10 6 0.000003912 0.000002382 -0.000001287 11 1 -0.000007066 -0.000001233 -0.000000924 12 1 -0.000002000 0.000001359 -0.000000027 13 1 -0.000002329 -0.000001779 0.000000355 14 6 0.000000575 0.000003840 0.000002808 15 1 -0.000000290 -0.000001444 0.000001107 16 1 -0.000000187 0.000002141 0.000001895 17 1 0.000001574 -0.000001663 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012182 RMS 0.000003258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009592 RMS 0.000002383 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= 1.58D-06 DEPred=-6.22D-10 R=-2.53D+03 Trust test=-2.53D+03 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00306 0.00939 0.01035 0.01499 0.03712 Eigenvalues --- 0.05553 0.05846 0.06088 0.06215 0.06280 Eigenvalues --- 0.06491 0.06627 0.06884 0.08301 0.09401 Eigenvalues --- 0.12013 0.14717 0.15206 0.15885 0.15990 Eigenvalues --- 0.16125 0.16888 0.18614 0.19981 0.22115 Eigenvalues --- 0.24047 0.25033 0.27039 0.33576 0.35592 Eigenvalues --- 0.36488 0.36849 0.37024 0.37198 0.37213 Eigenvalues --- 0.37229 0.37253 0.38350 0.38813 0.39972 Eigenvalues --- 0.43795 0.50462 0.62706 1.09136 1.60619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.36491 0.18206 0.27452 0.25900 -0.08050 Iteration 1 RMS(Cart)= 0.00003088 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 2.85240 0.00000 -0.00001 0.00002 0.00001 2.85241 R2 2.85241 -0.00001 0.00000 0.00001 0.00001 2.85241 R3 2.85238 0.00001 0.00001 -0.00002 -0.00001 2.85237 R4 2.85238 0.00000 0.00000 -0.00002 -0.00001 2.85237 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R7 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 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 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 A1 1.91062 0.00000 0.00000 0.00000 0.00001 1.91063 A2 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A3 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 A4 1.91064 0.00000 -0.00001 0.00000 0.00000 1.91064 A5 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A6 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 A7 1.90051 0.00000 -0.00001 0.00003 0.00002 1.90053 A8 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A9 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90048 A10 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A11 1.92065 0.00000 0.00001 -0.00002 -0.00002 1.92063 A12 1.92065 0.00000 0.00001 -0.00002 -0.00001 1.92063 A13 1.90051 0.00000 0.00000 0.00003 0.00003 1.90053 A14 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A15 1.90050 0.00000 0.00000 0.00001 0.00001 1.90052 A16 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A17 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A18 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92064 A19 1.90050 0.00001 0.00001 0.00001 0.00002 1.90052 A20 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A21 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A22 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A23 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92068 0.00000 -0.00001 0.00003 0.00002 1.92069 A25 1.90049 0.00000 0.00000 0.00001 0.00002 1.90051 A26 1.90049 0.00000 0.00000 -0.00003 -0.00002 1.90046 A27 1.90051 0.00000 -0.00001 0.00002 0.00002 1.90053 A28 1.92068 0.00000 0.00000 0.00002 0.00002 1.92069 A29 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A30 1.92065 0.00000 0.00000 -0.00002 -0.00001 1.92064 D1 -1.04726 0.00000 0.00000 -0.00001 -0.00001 -1.04727 D2 1.04715 0.00000 -0.00001 0.00003 0.00003 1.04717 D3 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D4 1.04714 0.00000 0.00000 0.00000 0.00000 1.04713 D5 3.14154 0.00000 -0.00001 0.00004 0.00003 3.14157 D6 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D7 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D8 -1.04725 0.00000 -0.00001 0.00005 0.00004 -1.04721 D9 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D10 1.04722 0.00000 0.00000 0.00006 0.00006 1.04727 D11 -3.14157 0.00000 -0.00001 0.00006 0.00006 -3.14151 D12 -1.04718 0.00000 0.00000 0.00005 0.00004 -1.04714 D13 -1.04718 0.00000 -0.00001 0.00006 0.00005 -1.04713 D14 1.04722 0.00000 -0.00001 0.00006 0.00005 1.04727 D15 -3.14157 0.00000 0.00000 0.00004 0.00004 -3.14154 D16 -3.14158 0.00000 0.00000 0.00005 0.00006 -3.14152 D17 -1.04718 0.00000 0.00000 0.00006 0.00006 -1.04712 D18 1.04721 0.00000 0.00000 0.00004 0.00004 1.04725 D19 1.04719 0.00000 0.00001 0.00002 0.00003 1.04722 D20 3.14157 0.00000 0.00002 0.00000 0.00002 3.14158 D21 -1.04721 0.00000 0.00001 0.00002 0.00003 -1.04718 D22 3.14157 0.00000 0.00001 0.00003 0.00004 -3.14158 D23 -1.04723 0.00000 0.00002 0.00001 0.00002 -1.04721 D24 1.04718 0.00000 0.00001 0.00003 0.00004 1.04722 D25 -1.04721 0.00000 0.00001 0.00001 0.00002 -1.04719 D26 1.04717 0.00000 0.00001 -0.00001 0.00000 1.04718 D27 3.14158 0.00000 0.00000 0.00001 0.00002 -3.14158 D28 1.04708 0.00000 0.00003 -0.00001 0.00002 1.04710 D29 3.14149 0.00000 0.00002 0.00001 0.00004 3.14152 D30 -1.04731 0.00000 0.00003 -0.00001 0.00002 -1.04729 D31 -1.04730 0.00000 0.00002 0.00000 0.00002 -1.04729 D32 1.04710 0.00000 0.00002 0.00002 0.00004 1.04714 D33 3.14149 0.00000 0.00002 0.00000 0.00002 3.14151 D34 3.14148 0.00000 0.00003 0.00000 0.00003 3.14151 D35 -1.04730 0.00000 0.00003 0.00002 0.00005 -1.04726 D36 1.04709 0.00000 0.00003 0.00000 0.00003 1.04712 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.223277D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195130 0.073168 -0.000004 2 6 0 0.308058 0.784716 -1.232434 3 1 0 -0.060635 1.810599 -1.222995 4 1 0 1.398172 0.779302 -1.222790 5 1 0 -0.060379 0.263375 -2.116123 6 6 0 0.307875 0.784805 1.232451 7 1 0 -0.060820 1.810687 1.222888 8 1 0 -0.060667 0.263510 2.116133 9 1 0 1.397986 0.779422 1.222947 10 6 0 -1.704538 0.073051 -0.000113 11 1 0 -2.057404 -0.442746 -0.893366 12 1 0 -2.057508 -0.442680 0.893138 13 1 0 -2.057563 1.104476 -0.000196 14 6 0 0.308119 -1.349874 0.000099 15 1 0 1.398222 -1.338751 0.000087 16 1 0 -0.060452 -1.854487 0.893394 17 1 0 -0.060410 -1.854673 -0.893116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509431 0.000000 3 H 2.128958 1.090165 0.000000 4 H 2.128952 1.090170 1.786530 0.000000 5 H 2.128918 1.090159 1.786499 1.786503 0.000000 6 C 1.509433 2.464885 2.686497 2.686445 3.408877 7 H 2.128961 2.686502 2.445883 3.028820 3.680104 8 H 2.128931 3.408888 3.680117 3.680035 4.232256 9 H 2.128949 2.686423 3.028784 2.445736 3.680016 10 C 1.509408 2.464878 2.686434 3.408890 2.686443 11 H 2.128926 2.686455 3.028746 3.680071 2.445782 12 H 2.128909 3.408879 3.680052 4.232270 3.680039 13 H 2.128909 2.686414 2.445725 3.680024 3.028753 14 C 1.509407 2.464876 3.408890 2.686459 2.686402 15 H 2.128917 2.686388 3.680027 2.445726 3.028642 16 H 2.128885 3.408861 4.232252 3.680035 3.680017 17 H 2.128936 2.686500 3.680087 3.028856 2.445787 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090168 1.786517 0.000000 9 H 1.090166 1.786511 1.786510 0.000000 10 C 2.464876 2.686433 2.686463 3.408884 0.000000 11 H 3.408889 3.680060 3.680060 4.232280 1.090166 12 H 2.686427 3.028723 2.445771 3.680047 1.090167 13 H 2.686430 2.445742 3.028806 3.680021 1.090168 14 C 2.464863 3.408882 2.686376 2.686461 2.464853 15 H 2.686460 3.680082 3.028737 2.445822 3.408856 16 H 2.686352 3.679955 2.445609 3.028717 2.686406 17 H 3.408888 4.232297 3.679984 3.680095 2.686397 11 12 13 14 15 11 H 0.000000 12 H 1.786505 0.000000 13 H 1.786519 1.786544 0.000000 14 C 2.686421 2.686393 3.408855 0.000000 15 H 3.680004 3.680020 4.232235 1.090160 0.000000 16 H 3.028752 2.445696 3.680003 1.090162 1.786535 17 H 2.445715 3.028668 3.680013 1.090168 1.786503 16 17 16 H 0.000000 17 H 1.786509 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 7 0 -0.000002 -0.000009 0.000002 2 6 0 -1.445987 0.432879 -0.010740 3 1 0 -1.700825 0.836784 0.969249 4 1 0 -1.579906 1.197338 -0.776337 5 1 0 -2.071635 -0.431847 -0.232689 6 6 0 0.878723 1.188447 0.306276 7 1 0 0.605964 1.586524 1.283822 8 1 0 1.919940 0.865485 0.311602 9 1 0 0.726735 1.947054 -0.461759 10 6 0 0.200239 -1.059340 1.056426 11 1 0 -0.438185 -1.912506 0.826243 12 1 0 1.246719 -1.364864 1.055991 13 1 0 -0.067347 -0.643796 2.028118 14 6 0 0.367025 -0.561975 -1.351958 15 1 0 0.218961 0.210152 -2.107170 16 1 0 1.412228 -0.871282 -1.333656 17 1 0 -0.272636 -1.419047 -1.563446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174897 4.6174699 4.6174200 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 213.0905086046 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= 0.702753 -0.184330 0.021950 0.686789 Ang= -90.70 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273626 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -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 7 0.000010545 0.000005072 -0.000008094 2 6 0.000003209 -0.000003237 0.000001117 3 1 0.000000703 -0.000001788 0.000002612 4 1 -0.000003258 0.000002212 0.000004249 5 1 -0.000002981 -0.000001620 -0.000003499 6 6 -0.000002113 0.000000592 0.000004895 7 1 -0.000001642 -0.000001985 -0.000001781 8 1 0.000000014 0.000002496 0.000001542 9 1 -0.000000973 -0.000003088 -0.000005323 10 6 -0.000005440 -0.000000391 -0.000003240 11 1 0.000004085 0.000000839 0.000000350 12 1 -0.000001722 0.000007298 -0.000000206 13 1 -0.000003886 -0.000002698 0.000001118 14 6 -0.000001218 -0.000004058 0.000000374 15 1 0.000002110 -0.000001931 0.000004159 16 1 0.000005429 -0.000001797 0.000000222 17 1 -0.000002861 0.000004084 0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010545 RMS 0.000003485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009743 RMS 0.000003003 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= -1.98D-06 DEPred=-5.22D-10 R= 3.80D+03 TightC=F SS= 1.41D+00 RLast= 2.19D-04 DXNew= 8.4090D-02 6.5601D-04 Trust test= 3.80D+03 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00230 0.00964 0.01079 0.01452 0.05489 Eigenvalues --- 0.05662 0.05891 0.05930 0.06240 0.06314 Eigenvalues --- 0.06521 0.06603 0.07501 0.08462 0.09862 Eigenvalues --- 0.13628 0.14749 0.15456 0.15985 0.16205 Eigenvalues --- 0.17128 0.18153 0.20060 0.21444 0.24095 Eigenvalues --- 0.24814 0.25413 0.33426 0.33828 0.36154 Eigenvalues --- 0.36950 0.37137 0.37204 0.37227 0.37229 Eigenvalues --- 0.37366 0.38145 0.39124 0.39530 0.40745 Eigenvalues --- 0.46203 0.51318 0.63309 1.05720 1.27153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.09242240D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22013 0.28802 0.07834 0.31527 0.09824 Iteration 1 RMS(Cart)= 0.00002895 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 2.85241 -0.00001 -0.00002 0.00000 -0.00001 2.85240 R2 2.85241 0.00000 -0.00001 -0.00001 -0.00001 2.85240 R3 2.85237 0.00001 0.00001 0.00000 0.00002 2.85238 R4 2.85237 0.00000 0.00001 0.00000 0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R7 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A2 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91062 0.00000 0.00001 -0.00001 0.00001 1.91063 A6 1.91063 0.00000 0.00000 0.00001 0.00000 1.91064 A7 1.90053 0.00000 -0.00003 0.00000 -0.00002 1.90051 A8 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A9 1.90048 0.00000 0.00001 0.00001 0.00002 1.90050 A10 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A11 1.92063 0.00000 0.00002 0.00000 0.00001 1.92065 A12 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A13 1.90053 0.00000 -0.00003 0.00000 -0.00002 1.90051 A14 1.90049 0.00001 0.00001 0.00000 0.00001 1.90050 A15 1.90052 -0.00001 -0.00001 0.00000 -0.00001 1.90050 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A18 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A19 1.90052 -0.00001 -0.00001 0.00000 -0.00001 1.90051 A20 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A21 1.90049 0.00001 0.00001 0.00000 0.00001 1.90050 A22 1.92063 0.00000 0.00002 -0.00001 0.00002 1.92065 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92069 -0.00001 -0.00002 0.00000 -0.00003 1.92066 A25 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A26 1.90046 0.00001 0.00002 0.00000 0.00002 1.90049 A27 1.90053 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A28 1.92069 -0.00001 -0.00002 0.00000 -0.00002 1.92067 A29 1.92063 0.00000 0.00001 0.00000 0.00001 1.92065 A30 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 D1 -1.04727 0.00000 0.00001 -0.00001 0.00000 -1.04727 D2 1.04717 0.00000 -0.00002 -0.00002 -0.00004 1.04714 D3 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D4 1.04713 0.00000 0.00001 -0.00001 -0.00001 1.04712 D5 3.14157 0.00000 -0.00003 -0.00002 -0.00005 3.14153 D6 -1.04724 0.00000 -0.00001 -0.00002 -0.00002 -1.04726 D7 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D8 -1.04721 0.00000 -0.00003 -0.00001 -0.00005 -1.04725 D9 1.04716 0.00000 -0.00001 -0.00001 -0.00002 1.04714 D10 1.04727 0.00000 -0.00005 0.00000 -0.00005 1.04722 D11 -3.14151 0.00000 -0.00005 0.00000 -0.00005 -3.14157 D12 -1.04714 0.00000 -0.00004 0.00000 -0.00004 -1.04718 D13 -1.04713 0.00000 -0.00005 0.00001 -0.00004 -1.04717 D14 1.04727 0.00000 -0.00005 0.00001 -0.00004 1.04723 D15 -3.14154 0.00000 -0.00004 0.00001 -0.00003 -3.14157 D16 -3.14152 0.00000 -0.00005 0.00000 -0.00005 -3.14157 D17 -1.04712 0.00000 -0.00005 0.00000 -0.00005 -1.04717 D18 1.04725 0.00000 -0.00004 0.00000 -0.00004 1.04722 D19 1.04722 0.00000 -0.00002 0.00000 -0.00002 1.04720 D20 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D21 -1.04718 0.00000 -0.00002 -0.00001 -0.00002 -1.04720 D22 -3.14158 0.00000 -0.00002 -0.00001 -0.00003 3.14158 D23 -1.04721 0.00000 -0.00001 -0.00001 -0.00001 -1.04722 D24 1.04722 0.00000 -0.00002 -0.00001 -0.00003 1.04718 D25 -1.04719 0.00000 -0.00001 -0.00001 -0.00002 -1.04721 D26 1.04718 0.00000 0.00001 -0.00001 0.00000 1.04717 D27 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D28 1.04710 0.00000 0.00000 -0.00002 -0.00002 1.04708 D29 3.14152 0.00000 -0.00002 -0.00002 -0.00004 3.14148 D30 -1.04729 0.00000 0.00000 -0.00002 -0.00002 -1.04732 D31 -1.04729 0.00000 -0.00001 -0.00002 -0.00002 -1.04731 D32 1.04714 0.00000 -0.00002 -0.00002 -0.00004 1.04710 D33 3.14151 0.00000 0.00000 -0.00002 -0.00003 3.14148 D34 3.14151 0.00000 -0.00001 -0.00002 -0.00003 3.14148 D35 -1.04726 0.00000 -0.00002 -0.00002 -0.00005 -1.04730 D36 1.04712 0.00000 -0.00001 -0.00002 -0.00003 1.04709 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-7.775201D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195125 0.073165 -0.000002 2 6 0 0.308056 0.784709 -1.232428 3 1 0 -0.060653 1.810585 -1.222970 4 1 0 1.398167 0.779327 -1.222754 5 1 0 -0.060360 0.263366 -2.116127 6 6 0 0.307874 0.784805 1.232445 7 1 0 -0.060795 1.810695 1.222833 8 1 0 -0.060704 0.263552 2.116136 9 1 0 1.397985 0.779385 1.222948 10 6 0 -1.704542 0.073054 -0.000113 11 1 0 -2.057400 -0.442722 -0.893380 12 1 0 -2.057522 -0.442677 0.893132 13 1 0 -2.057576 1.104475 -0.000170 14 6 0 0.308124 -1.349884 0.000095 15 1 0 1.398230 -1.338752 0.000057 16 1 0 -0.060397 -1.854509 0.893405 17 1 0 -0.060435 -1.854672 -0.893109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509424 0.000000 3 H 2.128934 1.090164 0.000000 4 H 2.128936 1.090166 1.786518 0.000000 5 H 2.128926 1.090162 1.786509 1.786514 0.000000 6 C 1.509426 2.464873 2.686466 2.686405 3.408876 7 H 2.128939 2.686448 2.445803 3.028726 3.680065 8 H 2.128933 3.408881 3.680073 3.680016 4.232263 9 H 2.128933 2.686418 3.028781 2.445702 3.680010 10 C 1.509417 2.464874 2.686403 3.408882 2.686460 11 H 2.128927 2.686434 3.028699 3.680059 2.445780 12 H 2.128920 3.408876 3.680021 4.232263 3.680053 13 H 2.128925 2.686433 2.445716 3.680025 3.028796 14 C 1.509413 2.464873 3.408878 2.686465 2.686402 15 H 2.128917 2.686370 3.680008 2.445716 3.028614 16 H 2.128909 3.408869 4.232251 3.680031 3.680038 17 H 2.128929 2.686495 3.680070 3.028884 2.445784 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090167 1.786517 0.000000 9 H 1.090165 1.786516 1.786517 0.000000 10 C 2.464875 2.686428 2.686448 3.408879 0.000000 11 H 3.408882 3.680037 3.680055 4.232266 1.090165 12 H 2.686437 3.028747 2.445768 3.680046 1.090165 13 H 2.686426 2.445734 3.028762 3.680027 1.090166 14 C 2.464870 3.408878 2.686418 2.686439 2.464869 15 H 2.686475 3.680074 3.028804 2.445805 3.408869 16 H 2.686363 3.679978 2.445660 3.028675 2.686464 17 H 3.408882 4.232272 3.680004 3.680074 2.686384 11 12 13 14 15 11 H 0.000000 12 H 1.786511 0.000000 13 H 1.786517 1.786524 0.000000 14 C 2.686438 2.686414 3.408873 0.000000 15 H 3.680011 3.680048 4.232251 1.090162 0.000000 16 H 3.028822 2.445767 3.680052 1.090163 1.786524 17 H 2.445705 3.028654 3.680009 1.090166 1.786512 16 17 16 H 0.000000 17 H 1.786514 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 7 0 0.000006 -0.000002 -0.000003 2 6 0 -1.007245 -1.123447 -0.040960 3 1 0 -1.384559 -1.296140 0.967142 4 1 0 -1.825740 -0.839710 -0.702792 5 1 0 -0.518028 -2.022610 -0.415963 6 6 0 -0.664219 1.252636 0.517753 7 1 0 -1.044226 1.061569 1.521519 8 1 0 0.070968 2.057190 0.543398 9 1 0 -1.485357 1.517896 -0.148453 10 6 0 1.140023 -0.379415 0.913641 11 1 0 1.612593 -1.284374 0.531298 12 1 0 1.861222 0.437788 0.936220 13 1 0 0.745994 -0.557823 1.914327 14 6 0 0.531437 0.250228 -1.390432 15 1 0 -0.298984 0.523167 -2.041862 16 1 0 1.257268 1.062623 -1.349955 17 1 0 1.008835 -0.659572 -1.754872 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174681 4.6174646 4.6174521 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 213.0905611562 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= 0.841359 -0.073803 -0.010412 -0.535313 Ang= -65.43 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274870 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -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 7 0.000013486 0.000007926 0.000003586 2 6 0.000000407 0.000000862 -0.000002763 3 1 0.000002864 0.000000809 -0.000002093 4 1 -0.000002724 -0.000002532 0.000002069 5 1 -0.000002592 -0.000002134 -0.000000669 6 6 -0.000000003 0.000002807 0.000003102 7 1 -0.000001672 -0.000001680 -0.000001289 8 1 0.000001483 0.000001922 -0.000001297 9 1 -0.000003708 -0.000002808 -0.000003042 10 6 -0.000015505 -0.000004017 0.000002276 11 1 0.000003567 0.000002085 0.000000770 12 1 0.000004229 0.000000863 -0.000002085 13 1 0.000001722 -0.000001602 -0.000001711 14 6 -0.000000840 -0.000000983 -0.000001039 15 1 0.000000340 -0.000000037 0.000003256 16 1 0.000000017 -0.000002528 0.000001696 17 1 -0.000001071 0.000001047 -0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015505 RMS 0.000003728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005987 RMS 0.000002118 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= -1.24D-06 DEPred=-7.78D-10 R= 1.60D+03 TightC=F SS= 1.41D+00 RLast= 2.10D-04 DXNew= 8.4090D-02 6.3043D-04 Trust test= 1.60D+03 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00351 0.00990 0.01383 0.01501 0.05162 Eigenvalues --- 0.05454 0.05786 0.06149 0.06221 0.06328 Eigenvalues --- 0.06508 0.06724 0.07611 0.08585 0.09811 Eigenvalues --- 0.11304 0.15425 0.15822 0.16406 0.16780 Eigenvalues --- 0.16875 0.18834 0.20049 0.21347 0.24568 Eigenvalues --- 0.25769 0.28598 0.32565 0.33947 0.35563 Eigenvalues --- 0.36764 0.37082 0.37214 0.37226 0.37284 Eigenvalues --- 0.37318 0.38218 0.39200 0.40802 0.44022 Eigenvalues --- 0.50550 0.58358 0.81422 1.06504 1.31110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: -0.03776 0.13664 0.35613 0.17146 0.37353 Iteration 1 RMS(Cart)= 0.00002735 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 2.85240 0.00000 0.00000 0.00002 0.00001 2.85241 R2 2.85240 0.00000 0.00000 -0.00001 0.00000 2.85240 R3 2.85238 0.00001 0.00000 0.00001 0.00001 2.85239 R4 2.85238 0.00000 0.00000 0.00000 0.00000 2.85237 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A2 1.91063 0.00000 0.00001 -0.00001 -0.00001 1.91063 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A5 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 A6 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A7 1.90051 0.00001 0.00000 0.00003 0.00003 1.90054 A8 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A9 1.90050 0.00000 0.00000 0.00000 0.00000 1.90049 A10 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A11 1.92065 0.00000 0.00000 -0.00002 -0.00001 1.92064 A12 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A13 1.90051 0.00000 -0.00001 0.00001 0.00001 1.90052 A14 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A15 1.90050 -0.00001 0.00000 -0.00002 -0.00002 1.90048 A16 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A17 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A18 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A19 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A20 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A21 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A22 1.92065 0.00000 0.00001 -0.00002 -0.00001 1.92063 A23 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A24 1.92066 0.00000 0.00001 0.00000 0.00001 1.92067 A25 1.90050 0.00000 -0.00001 0.00003 0.00002 1.90052 A26 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A27 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90051 A28 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92067 A29 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92064 A30 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92064 D1 -1.04727 0.00000 0.00001 0.00000 0.00001 -1.04726 D2 1.04714 0.00000 0.00002 0.00000 0.00002 1.04716 D3 3.14153 0.00000 0.00001 0.00000 0.00001 3.14154 D4 1.04712 0.00000 0.00002 0.00001 0.00002 1.04715 D5 3.14153 0.00000 0.00002 0.00001 0.00003 3.14156 D6 -1.04726 0.00000 0.00001 0.00001 0.00002 -1.04724 D7 3.14153 0.00000 0.00001 0.00001 0.00002 3.14155 D8 -1.04725 0.00000 0.00001 0.00002 0.00003 -1.04722 D9 1.04714 0.00000 0.00000 0.00001 0.00002 1.04716 D10 1.04722 0.00000 -0.00001 0.00006 0.00005 1.04727 D11 -3.14157 0.00000 -0.00001 0.00007 0.00006 -3.14151 D12 -1.04718 0.00000 -0.00001 0.00005 0.00004 -1.04713 D13 -1.04717 0.00000 -0.00002 0.00006 0.00005 -1.04712 D14 1.04723 0.00000 -0.00001 0.00007 0.00006 1.04728 D15 -3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14153 D16 -3.14157 0.00000 -0.00001 0.00006 0.00005 -3.14152 D17 -1.04717 0.00000 -0.00001 0.00006 0.00005 -1.04712 D18 1.04722 0.00000 -0.00001 0.00005 0.00004 1.04726 D19 1.04720 0.00000 -0.00001 0.00003 0.00003 1.04722 D20 3.14158 0.00000 -0.00001 0.00002 0.00002 -3.14159 D21 -1.04720 0.00000 -0.00001 0.00003 0.00003 -1.04717 D22 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D23 -1.04722 0.00000 0.00000 0.00003 0.00003 -1.04719 D24 1.04718 0.00000 0.00000 0.00004 0.00004 1.04723 D25 -1.04721 0.00000 0.00000 0.00003 0.00003 -1.04718 D26 1.04717 0.00000 0.00000 0.00002 0.00002 1.04720 D27 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D28 1.04708 0.00000 0.00001 0.00001 0.00002 1.04709 D29 3.14148 0.00000 0.00001 0.00002 0.00003 3.14151 D30 -1.04732 0.00000 0.00001 0.00000 0.00002 -1.04730 D31 -1.04731 0.00000 0.00001 0.00001 0.00002 -1.04729 D32 1.04710 0.00000 0.00001 0.00002 0.00003 1.04713 D33 3.14148 0.00000 0.00001 0.00000 0.00001 3.14150 D34 3.14148 0.00000 0.00001 0.00000 0.00001 3.14149 D35 -1.04730 0.00000 0.00001 0.00001 0.00002 -1.04728 D36 1.04709 0.00000 0.00001 -0.00001 0.00001 1.04709 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.613781D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195127 0.073172 0.000005 2 6 0 0.308055 0.784715 -1.232429 3 1 0 -0.060627 1.810601 -1.222992 4 1 0 1.398164 0.779309 -1.222768 5 1 0 -0.060379 0.263376 -2.116124 6 6 0 0.307875 0.784802 1.232454 7 1 0 -0.060825 1.810677 1.222880 8 1 0 -0.060651 0.263520 2.116147 9 1 0 1.397983 0.779404 1.222912 10 6 0 -1.704546 0.073057 -0.000118 11 1 0 -2.057399 -0.442747 -0.893368 12 1 0 -2.057536 -0.442655 0.893132 13 1 0 -2.057582 1.104475 -0.000213 14 6 0 0.308126 -1.349874 0.000106 15 1 0 1.398229 -1.338758 0.000086 16 1 0 -0.060412 -1.854518 0.893396 17 1 0 -0.060421 -1.854656 -0.893107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509431 0.000000 3 H 2.128961 1.090165 0.000000 4 H 2.128939 1.090165 1.786514 0.000000 5 H 2.128928 1.090162 1.786502 1.786510 0.000000 6 C 1.509424 2.464884 2.686499 2.686424 3.408881 7 H 2.128940 2.686488 2.445872 3.028789 3.680093 8 H 2.128937 3.408893 3.680124 3.680017 4.232270 9 H 2.128912 2.686387 3.028756 2.445680 3.679982 10 C 1.509419 2.464876 2.686439 3.408882 2.686446 11 H 2.128930 2.686447 3.028751 3.680060 2.445778 12 H 2.128924 3.408880 3.680053 4.232267 3.680045 13 H 2.128926 2.686418 2.445738 3.680020 3.028753 14 C 1.509412 2.464876 3.408894 2.686452 2.686411 15 H 2.128927 2.686394 3.680033 2.445727 3.028649 16 H 2.128916 3.408878 4.232281 3.680032 3.680038 17 H 2.128923 2.686483 3.680073 3.028847 2.445778 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 H 1.090165 1.786511 0.000000 9 H 1.090162 1.786518 1.786509 0.000000 10 C 2.464885 2.686422 2.686493 3.408873 0.000000 11 H 3.408889 3.680045 3.680081 4.232252 1.090163 12 H 2.686440 3.028711 2.445812 3.680053 1.090163 13 H 2.686456 2.445754 3.028848 3.680032 1.090164 14 C 2.464858 3.408869 2.686385 2.686423 2.464870 15 H 2.686468 3.680082 3.028752 2.445795 3.408876 16 H 2.686374 3.679975 2.445650 3.028703 2.686464 17 H 3.408869 4.232265 3.679983 3.680047 2.686384 11 12 13 14 15 11 H 0.000000 12 H 1.786500 0.000000 13 H 1.786510 1.786526 0.000000 14 C 2.686427 2.686429 3.408872 0.000000 15 H 3.680009 3.680060 4.232259 1.090159 0.000000 16 H 3.028792 2.445784 3.680063 1.090162 1.786517 17 H 2.445692 3.028674 3.679995 1.090166 1.786506 16 17 16 H 0.000000 17 H 1.786503 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 7 0 -0.000001 0.000005 0.000002 2 6 0 1.061065 -1.066709 -0.121000 3 1 0 1.508606 -1.232219 0.859190 4 1 0 0.598091 -1.985912 -0.480416 5 1 0 1.820868 -0.730312 -0.826684 6 6 0 -1.059718 -0.452729 0.974883 7 1 0 -0.595815 -0.622953 1.946618 8 1 0 -1.820589 0.323880 1.054959 9 1 0 -1.506166 -1.376717 0.606937 10 6 0 0.627411 1.279640 0.497230 11 1 0 1.390592 1.597856 -0.213226 12 1 0 -0.146499 2.042849 0.581074 13 1 0 1.078281 1.095901 1.472633 14 6 0 -0.628761 0.239793 -1.351104 15 1 0 -1.078532 -0.689553 -1.701060 16 1 0 -1.392980 1.011011 -1.252899 17 1 0 0.144161 0.566162 -2.047191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174802 4.6174558 4.6174184 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 213.0904216456 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= 0.708668 -0.021527 -0.177929 -0.682399 Ang= -89.75 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273069 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -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 7 -0.000001463 0.000001546 -0.000006014 2 6 0.000000181 -0.000001324 0.000001877 3 1 -0.000000390 -0.000001307 0.000007251 4 1 0.000002376 -0.000004275 0.000000264 5 1 0.000000669 -0.000001148 -0.000004261 6 6 0.000004344 -0.000000472 -0.000005785 7 1 -0.000000625 0.000003830 0.000001037 8 1 -0.000003371 0.000000905 0.000001523 9 1 0.000000452 0.000001143 0.000002413 10 6 -0.000000747 -0.000001120 0.000002440 11 1 0.000001872 0.000001862 -0.000001580 12 1 -0.000001378 0.000000090 -0.000000231 13 1 0.000000424 0.000000956 0.000003501 14 6 -0.000007268 -0.000003994 -0.000003086 15 1 0.000001449 0.000001432 -0.000000318 16 1 0.000001186 0.000000516 0.000002339 17 1 0.000002289 0.000001360 -0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007268 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 0.000009999 RMS 0.000002431 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= 1.80D-06 DEPred=-4.61D-10 R=-3.90D+03 Trust test=-3.90D+03 RLast= 2.04D-04 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00367 0.00972 0.01418 0.01601 0.05507 Eigenvalues --- 0.05601 0.05897 0.06243 0.06319 0.06466 Eigenvalues --- 0.06710 0.07006 0.08308 0.09393 0.09834 Eigenvalues --- 0.13325 0.14350 0.15723 0.16684 0.17029 Eigenvalues --- 0.17418 0.19841 0.20527 0.22787 0.24156 Eigenvalues --- 0.24871 0.27769 0.32233 0.34912 0.35913 Eigenvalues --- 0.36747 0.37018 0.37212 0.37231 0.37398 Eigenvalues --- 0.37534 0.37718 0.39126 0.39525 0.44608 Eigenvalues --- 0.48824 0.56099 0.61789 1.03697 1.19366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.16673 0.18963 0.07490 0.38759 0.18116 Iteration 1 RMS(Cart)= 0.00002238 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 2.85241 -0.00001 -0.00001 0.00000 -0.00001 2.85240 R2 2.85240 0.00000 0.00001 0.00000 0.00000 2.85240 R3 2.85239 0.00000 -0.00001 0.00001 0.00000 2.85239 R4 2.85237 0.00000 0.00000 0.00000 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 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91063 A2 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A5 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A6 1.91064 0.00000 -0.00001 0.00000 0.00000 1.91064 A7 1.90054 -0.00001 -0.00002 -0.00001 -0.00003 1.90051 A8 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A9 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A10 1.92065 0.00000 0.00000 0.00000 0.00001 1.92066 A11 1.92064 0.00000 0.00001 0.00000 0.00001 1.92064 A12 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A13 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A14 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A15 1.90048 0.00000 0.00002 0.00000 0.00002 1.90050 A16 1.92065 0.00000 0.00001 -0.00001 -0.00001 1.92064 A17 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92066 A18 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A19 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90051 A20 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90050 A21 1.90050 0.00000 0.00000 0.00001 0.00000 1.90051 A22 1.92063 0.00000 0.00001 0.00000 0.00001 1.92065 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92067 A25 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90050 A26 1.90050 0.00000 -0.00001 0.00001 -0.00001 1.90050 A27 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A28 1.92067 0.00000 0.00001 -0.00001 0.00000 1.92067 A29 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A30 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 D1 -1.04726 0.00000 0.00000 0.00004 0.00003 -1.04722 D2 1.04716 0.00000 -0.00001 0.00004 0.00003 1.04718 D3 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D4 1.04715 0.00000 -0.00001 0.00003 0.00002 1.04717 D5 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14158 D6 -1.04724 0.00000 -0.00001 0.00004 0.00003 -1.04722 D7 3.14155 0.00000 -0.00002 0.00004 0.00002 3.14157 D8 -1.04722 0.00000 -0.00002 0.00004 0.00002 -1.04721 D9 1.04716 0.00000 -0.00002 0.00004 0.00003 1.04719 D10 1.04727 0.00000 -0.00004 0.00001 -0.00003 1.04724 D11 -3.14151 0.00000 -0.00005 0.00001 -0.00004 -3.14155 D12 -1.04713 0.00000 -0.00004 0.00001 -0.00003 -1.04716 D13 -1.04712 0.00000 -0.00004 0.00001 -0.00003 -1.04715 D14 1.04728 0.00000 -0.00005 0.00001 -0.00004 1.04724 D15 -3.14153 0.00000 -0.00004 0.00001 -0.00003 -3.14155 D16 -3.14152 0.00000 -0.00004 0.00001 -0.00003 -3.14155 D17 -1.04712 0.00000 -0.00005 0.00001 -0.00004 -1.04716 D18 1.04726 0.00000 -0.00003 0.00001 -0.00003 1.04723 D19 1.04722 0.00000 -0.00003 0.00000 -0.00002 1.04720 D20 -3.14159 0.00000 -0.00002 0.00001 -0.00001 3.14158 D21 -1.04717 0.00000 -0.00003 0.00000 -0.00002 -1.04720 D22 -3.14157 0.00000 -0.00004 0.00000 -0.00003 3.14159 D23 -1.04719 0.00000 -0.00003 0.00001 -0.00002 -1.04722 D24 1.04723 0.00000 -0.00004 0.00000 -0.00003 1.04719 D25 -1.04718 0.00000 -0.00003 0.00000 -0.00003 -1.04720 D26 1.04720 0.00000 -0.00002 0.00000 -0.00002 1.04718 D27 -3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14159 D28 1.04709 0.00000 -0.00001 0.00002 0.00001 1.04710 D29 3.14151 0.00000 -0.00002 0.00001 -0.00001 3.14151 D30 -1.04730 0.00000 -0.00001 0.00002 0.00001 -1.04729 D31 -1.04729 0.00000 -0.00001 0.00002 0.00001 -1.04729 D32 1.04713 0.00000 -0.00002 0.00001 -0.00001 1.04712 D33 3.14150 0.00000 -0.00001 0.00002 0.00001 3.14151 D34 3.14149 0.00000 -0.00001 0.00002 0.00001 3.14150 D35 -1.04728 0.00000 -0.00001 0.00001 0.00000 -1.04728 D36 1.04709 0.00000 0.00000 0.00002 0.00002 1.04711 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-8.909763D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195125 0.073167 0.000000 2 6 0 0.308057 0.784708 -1.232429 3 1 0 -0.060616 1.810596 -1.222953 4 1 0 1.398167 0.779285 -1.222777 5 1 0 -0.060396 0.263394 -2.116130 6 6 0 0.307871 0.784811 1.232445 7 1 0 -0.060815 1.810693 1.222841 8 1 0 -0.060689 0.263555 2.116141 9 1 0 1.397980 0.779402 1.222937 10 6 0 -1.704543 0.073052 -0.000112 11 1 0 -2.057398 -0.442731 -0.893375 12 1 0 -2.057520 -0.442675 0.893134 13 1 0 -2.057582 1.104469 -0.000177 14 6 0 0.308126 -1.349883 0.000098 15 1 0 1.398230 -1.338755 0.000084 16 1 0 -0.060411 -1.854521 0.893392 17 1 0 -0.060409 -1.854667 -0.893119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509425 0.000000 3 H 2.128936 1.090163 0.000000 4 H 2.128935 1.090165 1.786519 0.000000 5 H 2.128931 1.090163 1.786506 1.786513 0.000000 6 C 1.509425 2.464874 2.686447 2.686427 3.408879 7 H 2.128938 2.686459 2.445794 3.028775 3.680063 8 H 2.128937 3.408885 3.680066 3.680029 4.232272 9 H 2.128926 2.686407 3.028736 2.445714 3.680013 10 C 1.509419 2.464877 2.686429 3.408883 2.686445 11 H 2.128927 2.686437 3.028736 3.680048 2.445764 12 H 2.128920 3.408877 3.680039 4.232261 3.680042 13 H 2.128927 2.686436 2.445745 3.680039 3.028765 14 C 1.509414 2.464873 3.408878 2.686441 2.686427 15 H 2.128921 2.686384 3.680009 2.445707 3.028668 16 H 2.128914 3.408872 4.232257 3.680020 3.680052 17 H 2.128933 2.686485 3.680074 3.028831 2.445800 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090167 1.786511 0.000000 9 H 1.090163 1.786517 1.786513 0.000000 10 C 2.464875 2.686420 2.686461 3.408875 0.000000 11 H 3.408881 3.680032 3.680064 4.232259 1.090164 12 H 2.686435 3.028731 2.445780 3.680044 1.090163 13 H 2.686430 2.445732 3.028782 3.680025 1.090164 14 C 2.464872 3.408880 2.686419 2.686442 2.464869 15 H 2.686471 3.680078 3.028786 2.445804 3.408871 16 H 2.686384 3.679991 2.445682 3.028705 2.686458 17 H 3.408885 4.232275 3.680015 3.680069 2.686399 11 12 13 14 15 11 H 0.000000 12 H 1.786509 0.000000 13 H 1.786513 1.786522 0.000000 14 C 2.686433 2.686414 3.408873 0.000000 15 H 3.680013 3.680042 4.232255 1.090161 0.000000 16 H 3.028802 2.445762 3.680052 1.090162 1.786518 17 H 2.445717 3.028675 3.680018 1.090166 1.786506 16 17 16 H 0.000000 17 H 1.786511 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 7 0 -0.000004 0.000002 -0.000001 2 6 0 1.271153 0.774948 0.248961 3 1 0 1.660993 0.507409 1.231257 4 1 0 1.997065 0.519822 -0.523323 5 1 0 1.047132 1.841259 0.213603 6 6 0 0.295488 -1.479499 0.046100 7 1 0 0.692868 -1.729582 1.029973 8 1 0 -0.628110 -2.029703 -0.134745 9 1 0 1.028992 -1.717105 -0.724595 10 6 0 -1.015150 0.343688 1.062874 11 1 0 -1.221437 1.413346 1.021219 12 1 0 -1.928591 -0.220645 0.874166 13 1 0 -0.607561 0.079470 2.038844 14 6 0 -0.551488 0.360860 -1.357933 15 1 0 0.188596 0.109046 -2.117746 16 1 0 -1.468478 -0.203681 -1.527867 17 1 0 -0.761462 1.430369 -1.380793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174642 4.6174582 4.6174474 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 213.0904949643 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= 0.733119 -0.291955 0.152820 -0.594933 Ang= -85.70 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273994 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -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 7 0.000001104 -0.000004820 0.000006153 2 6 -0.000001795 0.000004511 -0.000002607 3 1 0.000000299 -0.000001205 0.000001487 4 1 -0.000000534 0.000000249 -0.000001553 5 1 -0.000001004 0.000000784 -0.000002913 6 6 0.000000909 0.000000459 0.000001041 7 1 0.000000366 -0.000000322 0.000000202 8 1 -0.000002127 -0.000001233 -0.000002503 9 1 -0.000000559 0.000000066 0.000001507 10 6 0.000000231 -0.000000511 -0.000003230 11 1 0.000001578 -0.000001078 -0.000001047 12 1 -0.000001397 0.000001782 0.000001222 13 1 0.000000452 -0.000000682 0.000001164 14 6 -0.000000920 -0.000005822 -0.000001549 15 1 0.000002082 -0.000000806 0.000001597 16 1 0.000001039 0.000002910 0.000000745 17 1 0.000000278 0.000005718 0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006153 RMS 0.000002162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006048 RMS 0.000001853 Search for a local minimum. Step number 19 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 19 DE= -9.25D-07 DEPred=-8.91D-10 R= 1.04D+03 Trust test= 1.04D+03 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00264 0.00806 0.01204 0.01765 0.05296 Eigenvalues --- 0.05587 0.05882 0.06140 0.06308 0.06360 Eigenvalues --- 0.06660 0.07124 0.08257 0.09389 0.10004 Eigenvalues --- 0.14181 0.15557 0.16101 0.16541 0.18380 Eigenvalues --- 0.19118 0.20144 0.21070 0.23943 0.24642 Eigenvalues --- 0.26028 0.32226 0.33827 0.34446 0.35484 Eigenvalues --- 0.36902 0.37104 0.37227 0.37263 0.37336 Eigenvalues --- 0.37568 0.39020 0.41930 0.45203 0.48732 Eigenvalues --- 0.54005 0.59906 0.69422 0.96793 1.48930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: -0.34432 0.11326 0.23000 0.20899 0.79207 Iteration 1 RMS(Cart)= 0.00003995 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 2.85240 0.00001 0.00000 0.00000 0.00000 2.85240 R2 2.85240 0.00000 0.00001 -0.00002 -0.00001 2.85239 R3 2.85239 0.00000 -0.00001 0.00002 0.00000 2.85239 R4 2.85238 0.00000 0.00000 0.00001 0.00000 2.85238 R5 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R6 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R13 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 A2 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91062 A3 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A4 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A5 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A6 1.91064 0.00000 0.00000 0.00002 0.00001 1.91065 A7 1.90051 0.00000 0.00001 -0.00002 -0.00002 1.90049 A8 1.90051 0.00000 0.00001 0.00000 0.00001 1.90051 A9 1.90050 0.00000 -0.00001 0.00003 0.00002 1.90052 A10 1.92066 0.00000 0.00000 0.00001 0.00001 1.92066 A11 1.92064 0.00000 0.00001 -0.00002 -0.00001 1.92063 A12 1.92065 0.00000 -0.00001 0.00000 0.00000 1.92065 A13 1.90051 0.00000 0.00000 0.00002 0.00002 1.90053 A14 1.90051 0.00000 -0.00001 0.00002 0.00000 1.90051 A15 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A16 1.92064 0.00000 0.00001 -0.00003 -0.00002 1.92063 A17 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A18 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A19 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A20 1.90050 0.00000 0.00000 0.00002 0.00002 1.90051 A21 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A22 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A23 1.92065 0.00000 0.00001 0.00000 0.00000 1.92065 A24 1.92067 0.00000 0.00001 -0.00003 -0.00002 1.92065 A25 1.90050 0.00000 -0.00001 0.00004 0.00003 1.90053 A26 1.90050 0.00000 -0.00001 0.00003 0.00002 1.90051 A27 1.90052 -0.00001 0.00000 0.00001 0.00000 1.90052 A28 1.92067 0.00000 0.00002 -0.00004 -0.00003 1.92064 A29 1.92064 0.00000 0.00001 -0.00003 -0.00002 1.92062 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -1.04722 0.00000 -0.00005 0.00015 0.00009 -1.04713 D2 1.04718 0.00000 -0.00005 0.00014 0.00009 1.04728 D3 3.14158 0.00000 -0.00005 0.00016 0.00011 -3.14150 D4 1.04717 0.00000 -0.00005 0.00013 0.00008 1.04725 D5 3.14158 0.00000 -0.00004 0.00012 0.00008 -3.14153 D6 -1.04722 0.00000 -0.00005 0.00014 0.00009 -1.04712 D7 3.14157 0.00000 -0.00005 0.00014 0.00009 -3.14152 D8 -1.04721 0.00000 -0.00004 0.00014 0.00009 -1.04711 D9 1.04719 0.00000 -0.00005 0.00016 0.00011 1.04729 D10 1.04724 0.00000 -0.00002 0.00001 -0.00001 1.04723 D11 -3.14155 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D12 -1.04716 0.00000 -0.00001 -0.00002 -0.00003 -1.04719 D13 -1.04715 0.00000 -0.00002 0.00003 0.00001 -1.04714 D14 1.04724 0.00000 -0.00001 0.00001 0.00000 1.04724 D15 -3.14155 0.00000 -0.00001 0.00000 -0.00001 -3.14156 D16 -3.14155 0.00000 -0.00002 0.00002 0.00000 -3.14155 D17 -1.04716 0.00000 -0.00001 0.00000 -0.00001 -1.04716 D18 1.04723 0.00000 -0.00001 -0.00001 -0.00002 1.04722 D19 1.04720 0.00000 0.00000 0.00002 0.00002 1.04721 D20 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D21 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D22 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14159 D23 -1.04722 0.00000 -0.00001 0.00003 0.00002 -1.04720 D24 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D25 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D26 1.04718 0.00000 -0.00001 0.00002 0.00001 1.04720 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 1.04710 0.00000 -0.00002 0.00006 0.00004 1.04714 D29 3.14151 0.00000 -0.00002 0.00005 0.00003 3.14154 D30 -1.04729 0.00000 -0.00003 0.00007 0.00005 -1.04724 D31 -1.04729 0.00000 -0.00002 0.00005 0.00003 -1.04726 D32 1.04712 0.00000 -0.00001 0.00004 0.00002 1.04714 D33 3.14151 0.00000 -0.00002 0.00006 0.00004 3.14155 D34 3.14150 0.00000 -0.00002 0.00006 0.00004 3.14154 D35 -1.04728 0.00000 -0.00002 0.00005 0.00003 -1.04725 D36 1.04711 0.00000 -0.00003 0.00007 0.00004 1.04716 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-7.347409D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195120 0.073164 -0.000003 2 6 0 0.308048 0.784706 -1.232438 3 1 0 -0.060570 1.810611 -1.222903 4 1 0 1.398156 0.779219 -1.222846 5 1 0 -0.060481 0.263458 -2.116150 6 6 0 0.307862 0.784812 1.232441 7 1 0 -0.060821 1.810697 1.222853 8 1 0 -0.060705 0.263564 2.116138 9 1 0 1.397967 0.779396 1.222948 10 6 0 -1.704541 0.073054 -0.000117 11 1 0 -2.057399 -0.442742 -0.893370 12 1 0 -2.057536 -0.442646 0.893135 13 1 0 -2.057580 1.104467 -0.000194 14 6 0 0.308145 -1.349882 0.000109 15 1 0 1.398250 -1.338772 0.000134 16 1 0 -0.060404 -1.854538 0.893385 17 1 0 -0.060345 -1.854669 -0.893123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509426 0.000000 3 H 2.128922 1.090161 0.000000 4 H 2.128940 1.090164 1.786519 0.000000 5 H 2.128947 1.090165 1.786498 1.786512 0.000000 6 C 1.509422 2.464879 2.686395 2.686485 3.408892 7 H 2.128951 2.686480 2.445756 3.028861 3.680066 8 H 2.128937 3.408890 3.680021 3.680080 4.232288 9 H 2.128920 2.686423 3.028683 2.445793 3.680059 10 C 1.509421 2.464870 2.686439 3.408881 2.686407 11 H 2.128930 2.686436 3.028782 3.680028 2.445728 12 H 2.128931 3.408877 3.680035 4.232273 3.680028 13 H 2.128930 2.686423 2.445753 3.680051 3.028691 14 C 1.509415 2.464881 3.408874 2.686413 2.686503 15 H 2.128942 2.686435 3.680026 2.445724 3.028811 16 H 2.128926 3.408884 4.232256 3.680015 3.680109 17 H 2.128935 2.686475 3.680086 3.028747 2.445864 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090166 1.786499 0.000000 9 H 1.090160 1.786517 1.786504 0.000000 10 C 2.464867 2.686424 2.686453 3.408866 0.000000 11 H 3.408874 3.680042 3.680054 4.232254 1.090163 12 H 2.686428 3.028719 2.445773 3.680036 1.090161 13 H 2.686427 2.445741 3.028778 3.680021 1.090161 14 C 2.464865 3.408885 2.686417 2.686423 2.464884 15 H 2.686473 3.680093 3.028779 2.445794 3.408895 16 H 2.686400 3.680013 2.445706 3.028707 2.686474 17 H 3.408879 4.232287 3.680022 3.680044 2.686439 11 12 13 14 15 11 H 0.000000 12 H 1.786505 0.000000 13 H 1.786511 1.786504 0.000000 14 C 2.686448 2.686451 3.408883 0.000000 15 H 3.680044 3.680075 4.232279 1.090161 0.000000 16 H 3.028803 2.445808 3.680069 1.090160 1.786500 17 H 2.445764 3.028745 3.680048 1.090164 1.786493 16 17 16 H 0.000000 17 H 1.786508 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 7 0 -0.000004 0.000004 0.000004 2 6 0 0.844416 1.054601 -0.673158 3 1 0 1.706427 0.573991 -1.136194 4 1 0 0.243805 1.556227 -1.432168 5 1 0 1.175414 1.773400 0.076661 6 6 0 -0.465605 -1.003078 -1.027320 7 1 0 0.406593 -1.467750 -1.487547 8 1 0 -1.074041 -1.759644 -0.531462 9 1 0 -1.056023 -0.485543 -1.783635 10 6 0 0.819623 -0.703305 1.054480 11 1 0 1.150728 0.029163 1.790901 12 1 0 0.201260 -1.462217 1.534198 13 1 0 1.681865 -1.170246 0.578082 14 6 0 -1.198429 0.651780 0.645992 15 1 0 -1.783164 1.156523 -0.123275 16 1 0 -1.801180 -0.117640 1.128830 17 1 0 -0.851690 1.373716 1.385613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174749 4.6174512 4.6174146 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 213.0903419963 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= 0.710025 -0.348887 -0.611204 -0.023899 Ang= -89.53 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272773 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -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 7 -0.000014958 0.000010464 0.000006326 2 6 0.000006162 -0.000002904 0.000001004 3 1 0.000000789 0.000000795 -0.000004269 4 1 -0.000003315 -0.000000265 0.000006033 5 1 0.000000858 -0.000002238 -0.000001341 6 6 0.000000034 -0.000003487 -0.000001818 7 1 0.000000259 0.000000895 -0.000006416 8 1 -0.000003664 0.000001301 0.000001231 9 1 0.000003385 0.000006905 0.000000425 10 6 0.000000458 -0.000006212 0.000002827 11 1 0.000001982 0.000001909 -0.000003643 12 1 0.000009172 0.000002101 0.000001735 13 1 -0.000001118 -0.000000276 -0.000003433 14 6 -0.000002052 -0.000007863 -0.000010255 15 1 0.000007458 0.000002275 0.000000952 16 1 -0.000005841 -0.000004433 0.000006899 17 1 0.000000391 0.000001033 0.000003741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014958 RMS 0.000004749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013503 RMS 0.000003879 Search for a local minimum. Step number 20 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 19 20 DE= 1.22D-06 DEPred=-7.35D-10 R=-1.66D+03 Trust test=-1.66D+03 RLast= 3.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00281 0.00927 0.01457 0.01557 0.05546 Eigenvalues --- 0.05740 0.06037 0.06223 0.06298 0.06475 Eigenvalues --- 0.06620 0.07178 0.08063 0.09678 0.10352 Eigenvalues --- 0.13813 0.15923 0.16283 0.17005 0.18350 Eigenvalues --- 0.19259 0.20285 0.22716 0.24140 0.25077 Eigenvalues --- 0.27217 0.31586 0.33194 0.35331 0.36406 Eigenvalues --- 0.36933 0.37190 0.37270 0.37416 0.37689 Eigenvalues --- 0.38538 0.40222 0.42722 0.43205 0.49857 Eigenvalues --- 0.52602 0.60715 0.80232 0.99854 1.23779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.29205 0.40272 0.01464 0.01848 0.27212 Iteration 1 RMS(Cart)= 0.00002186 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 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R2 2.85239 0.00000 0.00001 0.00000 0.00000 2.85240 R3 2.85239 -0.00001 -0.00001 0.00000 -0.00001 2.85239 R4 2.85238 0.00001 -0.00001 0.00001 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 R7 2.06011 0.00000 -0.00001 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R10 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R14 2.06011 0.00001 0.00000 0.00001 0.00000 2.06011 R15 2.06010 0.00001 0.00000 0.00000 0.00001 2.06011 R16 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06011 A1 1.91063 -0.00001 -0.00001 0.00000 0.00000 1.91063 A2 1.91062 0.00001 0.00001 0.00000 0.00001 1.91063 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91063 A5 1.91063 0.00001 0.00000 0.00001 0.00001 1.91064 A6 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A7 1.90049 0.00001 0.00002 -0.00001 0.00001 1.90050 A8 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A9 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90052 A10 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A11 1.92063 0.00000 0.00001 0.00000 0.00001 1.92063 A12 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A13 1.90053 -0.00001 -0.00001 -0.00001 -0.00002 1.90052 A14 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A15 1.90050 0.00001 0.00001 0.00000 0.00001 1.90051 A16 1.92063 0.00000 0.00002 0.00000 0.00001 1.92064 A17 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A18 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A19 1.90051 0.00000 0.00000 0.00000 0.00000 1.90050 A20 1.90051 -0.00001 -0.00001 -0.00001 -0.00002 1.90049 A21 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A22 1.92064 0.00001 0.00000 0.00002 0.00002 1.92066 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92065 0.00000 0.00002 -0.00001 0.00001 1.92065 A25 1.90053 0.00000 -0.00002 0.00001 -0.00001 1.90052 A26 1.90051 0.00000 -0.00002 0.00001 -0.00001 1.90050 A27 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90051 A28 1.92064 0.00000 0.00003 -0.00001 0.00002 1.92066 A29 1.92062 0.00000 0.00001 0.00000 0.00001 1.92063 A30 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 D1 -1.04713 0.00000 -0.00008 0.00004 -0.00004 -1.04717 D2 1.04728 0.00000 -0.00007 0.00003 -0.00004 1.04724 D3 -3.14150 0.00000 -0.00009 0.00004 -0.00004 -3.14155 D4 1.04725 0.00000 -0.00007 0.00004 -0.00003 1.04722 D5 -3.14153 0.00000 -0.00006 0.00003 -0.00003 -3.14156 D6 -1.04712 0.00000 -0.00007 0.00004 -0.00004 -1.04716 D7 -3.14152 0.00000 -0.00007 0.00003 -0.00004 -3.14157 D8 -1.04711 0.00000 -0.00007 0.00002 -0.00005 -1.04716 D9 1.04729 0.00000 -0.00008 0.00003 -0.00005 1.04724 D10 1.04723 0.00000 0.00001 -0.00003 -0.00001 1.04722 D11 -3.14157 0.00000 0.00002 -0.00004 -0.00001 -3.14158 D12 -1.04719 0.00000 0.00003 -0.00003 0.00000 -1.04719 D13 -1.04714 0.00000 0.00000 -0.00003 -0.00003 -1.04717 D14 1.04724 0.00000 0.00001 -0.00004 -0.00003 1.04722 D15 -3.14156 0.00000 0.00001 -0.00002 -0.00001 -3.14158 D16 -3.14155 0.00000 0.00001 -0.00002 -0.00001 -3.14156 D17 -1.04716 0.00000 0.00002 -0.00003 -0.00002 -1.04718 D18 1.04722 0.00000 0.00002 -0.00002 0.00000 1.04721 D19 1.04721 0.00000 -0.00001 0.00000 0.00000 1.04721 D20 -3.14158 0.00000 -0.00002 0.00002 0.00000 -3.14158 D21 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -1.04720 0.00000 -0.00001 0.00002 0.00001 -1.04719 D24 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D25 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04719 D26 1.04720 0.00000 -0.00001 0.00002 0.00001 1.04721 D27 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D28 1.04714 0.00000 -0.00003 0.00003 0.00000 1.04714 D29 3.14154 0.00000 -0.00002 0.00003 0.00001 3.14155 D30 -1.04724 0.00000 -0.00003 0.00003 0.00000 -1.04724 D31 -1.04726 0.00000 -0.00002 0.00002 0.00000 -1.04726 D32 1.04714 0.00000 -0.00001 0.00002 0.00001 1.04715 D33 3.14155 0.00000 -0.00003 0.00002 0.00000 3.14154 D34 3.14154 0.00000 -0.00003 0.00003 0.00000 3.14154 D35 -1.04725 0.00000 -0.00002 0.00002 0.00001 -1.04724 D36 1.04716 0.00000 -0.00003 0.00003 0.00000 1.04715 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.057130D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195120 0.073167 -0.000001 2 6 0 0.308052 0.784709 -1.232436 3 1 0 -0.060587 1.810607 -1.222928 4 1 0 1.398159 0.779247 -1.222812 5 1 0 -0.060444 0.263430 -2.116143 6 6 0 0.307867 0.784816 1.232444 7 1 0 -0.060809 1.810703 1.222833 8 1 0 -0.060720 0.263571 2.116135 9 1 0 1.397974 0.779401 1.222960 10 6 0 -1.704538 0.073047 -0.000109 11 1 0 -2.057392 -0.442752 -0.893362 12 1 0 -2.057502 -0.442656 0.893153 13 1 0 -2.057585 1.104459 -0.000186 14 6 0 0.308134 -1.349886 0.000098 15 1 0 1.398241 -1.338775 0.000119 16 1 0 -0.060428 -1.854540 0.893374 17 1 0 -0.060373 -1.854649 -0.893139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509426 0.000000 3 H 2.128930 1.090161 0.000000 4 H 2.128932 1.090163 1.786516 0.000000 5 H 2.128942 1.090165 1.786501 1.786513 0.000000 6 C 1.509424 2.464880 2.686421 2.686456 3.408890 7 H 2.128941 2.686460 2.445761 3.028806 3.680056 8 H 2.128932 3.408886 3.680036 3.680056 4.232278 9 H 2.128931 2.686434 3.028721 2.445771 3.680057 10 C 1.509418 2.464876 2.686443 3.408878 2.686428 11 H 2.128925 2.686439 3.028774 3.680034 2.445749 12 H 2.128912 3.408871 3.680036 4.232251 3.680036 13 H 2.128929 2.686433 2.445761 3.680046 3.028725 14 C 1.509418 2.464880 3.408879 2.686423 2.686469 15 H 2.128939 2.686426 3.680031 2.445726 3.028760 16 H 2.128924 3.408882 4.232261 3.680020 3.680080 17 H 2.128926 2.686460 3.680062 3.028763 2.445813 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090166 1.786507 0.000000 9 H 1.090162 1.786514 1.786513 0.000000 10 C 2.464868 2.686424 2.686433 3.408872 0.000000 11 H 3.408874 3.680038 3.680036 4.232260 1.090163 12 H 2.686406 3.028712 2.445727 3.680015 1.090161 13 H 2.686431 2.445745 3.028759 3.680032 1.090162 14 C 2.464879 3.408888 2.686430 2.686448 2.464871 15 H 2.686481 3.680090 3.028796 2.445814 3.408883 16 H 2.686412 3.680020 2.445718 3.028730 2.686447 17 H 3.408882 4.232273 3.680025 3.680063 2.686410 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 H 1.786512 1.786511 0.000000 14 C 2.686425 2.686419 3.408876 0.000000 15 H 3.680023 3.680041 4.232272 1.090164 0.000000 16 H 3.028768 2.445755 3.680049 1.090163 1.786515 17 H 2.445719 3.028711 3.680020 1.090163 1.786502 16 17 16 H 0.000000 17 H 1.786513 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 7 0 0.000002 0.000003 -0.000001 2 6 0 1.216393 -0.855284 -0.259314 3 1 0 0.985788 -1.886930 0.007105 4 1 0 1.474131 -0.791071 -1.316623 5 1 0 2.042578 -0.487849 0.349677 6 6 0 -1.152926 -0.497850 -0.837415 7 1 0 -1.365161 -1.532260 -0.566475 8 1 0 -2.025603 0.125922 -0.642979 9 1 0 -0.876826 -0.436454 -1.890246 10 6 0 -0.368598 -0.079402 1.461564 11 1 0 0.469881 0.282058 2.057177 12 1 0 -1.247369 0.541106 1.638151 13 1 0 -0.586887 -1.117065 1.714659 14 6 0 0.305130 1.432531 -0.364836 15 1 0 0.569977 1.478977 -1.421319 16 1 0 -0.578879 2.041302 -0.174100 17 1 0 1.138357 1.782266 0.244979 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174627 4.6174560 4.6174312 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 213.0903866912 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= 0.751438 0.287824 0.178741 0.566172 Ang= 82.57 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273577 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -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 7 -0.000000974 0.000003206 -0.000003349 2 6 -0.000001914 -0.000000131 -0.000001255 3 1 -0.000001725 0.000002409 0.000001459 4 1 0.000000045 0.000001334 0.000000139 5 1 0.000000507 -0.000002693 0.000002522 6 6 -0.000000112 0.000000684 0.000003616 7 1 -0.000000958 0.000001667 -0.000002154 8 1 0.000000480 -0.000000449 -0.000001272 9 1 0.000001088 -0.000003148 -0.000001172 10 6 0.000002730 -0.000003764 -0.000001615 11 1 -0.000000250 -0.000001033 -0.000001159 12 1 -0.000001245 0.000000181 0.000002671 13 1 0.000000880 0.000001215 0.000001533 14 6 0.000002291 -0.000001036 0.000000820 15 1 0.000003083 0.000001916 0.000000975 16 1 -0.000000735 -0.000000398 -0.000001172 17 1 -0.000003190 0.000000040 -0.000000586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003764 RMS 0.000001795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004009 RMS 0.000001368 Search for a local minimum. Step number 21 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 19 20 21 DE= -8.04D-07 DEPred=-1.06D-09 R= 7.61D+02 Trust test= 7.61D+02 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00590 0.00817 0.01359 0.01568 0.05429 Eigenvalues --- 0.05618 0.05960 0.06063 0.06329 0.06594 Eigenvalues --- 0.06670 0.07187 0.08611 0.09999 0.10423 Eigenvalues --- 0.13626 0.15896 0.16385 0.17118 0.19189 Eigenvalues --- 0.19843 0.21184 0.22785 0.23641 0.24958 Eigenvalues --- 0.29549 0.32552 0.34592 0.35302 0.35979 Eigenvalues --- 0.36731 0.37216 0.37289 0.37423 0.37904 Eigenvalues --- 0.39431 0.41267 0.42648 0.45191 0.48676 Eigenvalues --- 0.59203 0.71935 1.03549 1.23553 1.27063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.50060 -0.06935 0.35268 0.08171 0.13437 Iteration 1 RMS(Cart)= 0.00003329 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 2.85240 0.00000 0.00000 0.00001 0.00000 2.85241 R2 2.85240 0.00000 0.00000 -0.00001 -0.00001 2.85239 R3 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R4 2.85239 0.00000 0.00000 0.00001 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06012 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R14 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A2 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A5 1.91064 0.00000 0.00000 0.00001 0.00001 1.91064 A6 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A7 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A8 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A9 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A10 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92066 A11 1.92063 0.00000 0.00000 0.00001 0.00001 1.92065 A12 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90052 0.00000 0.00000 0.00000 -0.00001 1.90051 A14 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90050 A15 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A16 1.92064 0.00000 0.00001 0.00000 0.00000 1.92064 A17 1.92065 0.00000 0.00000 0.00001 0.00001 1.92067 A18 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A19 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90050 A20 1.90049 0.00000 0.00000 -0.00001 0.00000 1.90049 A21 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A22 1.92066 0.00000 -0.00001 0.00003 0.00002 1.92068 A23 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A24 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A25 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A26 1.90050 0.00000 -0.00001 0.00000 0.00000 1.90050 A27 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A28 1.92066 0.00000 0.00001 0.00000 0.00001 1.92066 A29 1.92063 0.00000 0.00001 0.00002 0.00002 1.92066 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -1.04717 0.00000 -0.00004 0.00001 -0.00003 -1.04720 D2 1.04724 0.00000 -0.00004 0.00000 -0.00004 1.04720 D3 -3.14155 0.00000 -0.00005 0.00000 -0.00005 -3.14159 D4 1.04722 0.00000 -0.00004 0.00001 -0.00002 1.04720 D5 -3.14156 0.00000 -0.00004 0.00000 -0.00003 3.14159 D6 -1.04716 0.00000 -0.00004 0.00000 -0.00004 -1.04720 D7 -3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14158 D8 -1.04716 0.00000 -0.00004 -0.00001 -0.00005 -1.04721 D9 1.04724 0.00000 -0.00004 -0.00002 -0.00006 1.04718 D10 1.04722 0.00000 0.00001 -0.00007 -0.00006 1.04716 D11 -3.14158 0.00000 0.00002 -0.00009 -0.00007 3.14154 D12 -1.04719 0.00000 0.00002 -0.00008 -0.00007 -1.04726 D13 -1.04717 0.00000 0.00001 -0.00007 -0.00006 -1.04723 D14 1.04722 0.00000 0.00002 -0.00008 -0.00007 1.04715 D15 -3.14158 0.00000 0.00001 -0.00008 -0.00007 3.14154 D16 -3.14156 0.00000 0.00001 -0.00006 -0.00006 3.14156 D17 -1.04718 0.00000 0.00001 -0.00007 -0.00006 -1.04724 D18 1.04721 0.00000 0.00001 -0.00007 -0.00006 1.04715 D19 1.04721 0.00000 -0.00001 -0.00005 -0.00006 1.04715 D20 -3.14158 0.00000 -0.00001 -0.00003 -0.00004 3.14157 D21 -1.04719 0.00000 0.00000 -0.00005 -0.00006 -1.04724 D22 -3.14158 0.00000 -0.00001 -0.00004 -0.00005 3.14155 D23 -1.04719 0.00000 -0.00001 -0.00002 -0.00003 -1.04722 D24 1.04720 0.00000 0.00000 -0.00004 -0.00005 1.04716 D25 -1.04719 0.00000 -0.00001 -0.00004 -0.00005 -1.04723 D26 1.04721 0.00000 -0.00001 -0.00002 -0.00003 1.04718 D27 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14155 D28 1.04714 0.00000 -0.00003 0.00004 0.00001 1.04715 D29 3.14155 0.00000 -0.00003 0.00004 0.00001 3.14156 D30 -1.04724 0.00000 -0.00003 0.00003 0.00000 -1.04724 D31 -1.04726 0.00000 -0.00002 0.00002 0.00000 -1.04726 D32 1.04715 0.00000 -0.00002 0.00002 0.00000 1.04715 D33 3.14154 0.00000 -0.00002 0.00001 -0.00001 3.14153 D34 3.14154 0.00000 -0.00003 0.00002 0.00000 3.14154 D35 -1.04724 0.00000 -0.00002 0.00002 0.00000 -1.04724 D36 1.04715 0.00000 -0.00003 0.00001 -0.00001 1.04714 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-6.002793D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195115 0.073172 0.000004 2 6 0 0.308044 0.784711 -1.232441 3 1 0 -0.060624 1.810600 -1.222956 4 1 0 1.398148 0.779285 -1.222794 5 1 0 -0.060421 0.263393 -2.116139 6 6 0 0.307870 0.784820 1.232444 7 1 0 -0.060763 1.810722 1.222795 8 1 0 -0.060769 0.263608 2.116130 9 1 0 1.397977 0.779345 1.222982 10 6 0 -1.704534 0.073039 -0.000102 11 1 0 -2.057378 -0.442719 -0.893384 12 1 0 -2.057491 -0.442698 0.893144 13 1 0 -2.057576 1.104451 -0.000130 14 6 0 0.308136 -1.349885 0.000097 15 1 0 1.398248 -1.338772 0.000116 16 1 0 -0.060429 -1.854539 0.893372 17 1 0 -0.060393 -1.854632 -0.893139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509429 0.000000 3 H 2.128938 1.090163 0.000000 4 H 2.128924 1.090160 1.786512 0.000000 5 H 2.128940 1.090165 1.786512 1.786514 0.000000 6 C 1.509419 2.464885 2.686448 2.686434 3.408890 7 H 2.128932 2.686429 2.445751 3.028727 3.680041 8 H 2.128921 3.408885 3.680038 3.680051 4.232269 9 H 2.128920 2.686464 3.028798 2.445776 3.680062 10 C 1.509419 2.464874 2.686434 3.408869 2.686438 11 H 2.128921 2.686403 3.028711 3.680008 2.445723 12 H 2.128911 3.408870 3.680041 4.232242 3.680031 13 H 2.128919 2.686443 2.445765 3.680036 3.028778 14 C 1.509422 2.464883 3.408887 2.686438 2.686439 15 H 2.128941 2.686432 3.680048 2.445745 3.028726 16 H 2.128924 3.408884 4.232268 3.680031 3.680053 17 H 2.128916 2.686448 3.680041 3.028784 2.445763 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090164 1.786508 0.000000 9 H 1.090162 1.786522 1.786516 0.000000 10 C 2.464868 2.686448 2.686395 3.408868 0.000000 11 H 3.408870 3.680038 3.680016 4.232248 1.090163 12 H 2.686421 3.028777 2.445702 3.680005 1.090161 13 H 2.686399 2.445736 3.028665 3.680019 1.090160 14 C 2.464882 3.408887 2.686456 2.686414 2.464864 15 H 2.686484 3.680077 3.028839 2.445775 3.408880 16 H 2.686415 3.680035 2.445747 3.028685 2.686435 17 H 3.408875 4.232257 3.680033 3.680034 2.686378 11 12 13 14 15 11 H 0.000000 12 H 1.786528 0.000000 13 H 1.786515 1.786507 0.000000 14 C 2.686432 2.686394 3.408865 0.000000 15 H 3.680027 3.680023 4.232263 1.090168 0.000000 16 H 3.028785 2.445721 3.680022 1.090163 1.786522 17 H 2.445700 3.028657 3.679997 1.090163 1.786519 16 17 16 H 0.000000 17 H 1.786512 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 7 0 -0.000002 -0.000002 -0.000005 2 6 0 1.345926 -0.638830 -0.242389 3 1 0 1.355898 -1.626697 0.218560 4 1 0 1.506691 -0.726304 -1.317076 5 1 0 2.119365 -0.011630 0.201312 6 6 0 -1.081534 -0.858516 -0.609588 7 1 0 -1.052713 -1.844694 -0.145819 8 1 0 -2.048649 -0.388857 -0.429125 9 1 0 -0.901953 -0.944238 -1.681434 10 6 0 -0.236231 0.127527 1.485349 11 1 0 0.549509 0.748745 1.915647 12 1 0 -1.209895 0.589575 1.649485 13 1 0 -0.214031 -0.866293 1.932875 14 6 0 -0.028158 1.369820 -0.633370 15 1 0 0.143332 1.266789 -1.705024 16 1 0 -1.003462 1.822184 -0.452802 17 1 0 0.755909 1.981430 -0.186575 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174750 4.6174649 4.6174260 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 213.0904911601 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= 0.989680 0.090279 -0.046108 -0.101281 Ang= 16.48 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272719 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -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 7 -0.000000183 -0.000012822 -0.000002021 2 6 -0.000002595 -0.000001711 0.000006063 3 1 0.000002615 0.000004425 -0.000001102 4 1 0.000002787 0.000002835 -0.000001241 5 1 -0.000001836 0.000000856 0.000000471 6 6 -0.000004411 0.000001428 0.000001932 7 1 0.000001184 0.000000697 -0.000001773 8 1 0.000002707 -0.000001036 0.000000205 9 1 0.000001038 0.000000768 0.000000628 10 6 -0.000000268 0.000002639 0.000001380 11 1 -0.000001571 -0.000000989 0.000001490 12 1 -0.000000564 -0.000000786 -0.000000869 13 1 -0.000001577 -0.000001853 -0.000001041 14 6 0.000003958 0.000007350 -0.000004442 15 1 -0.000002516 0.000004519 -0.000002102 16 1 0.000001612 -0.000004686 0.000001758 17 1 -0.000000380 -0.000001634 0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012822 RMS 0.000003067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006893 RMS 0.000002042 Search for a local minimum. Step number 22 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 19 20 21 22 DE= 8.59D-07 DEPred=-6.00D-10 R=-1.43D+03 Trust test=-1.43D+03 RLast= 2.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00481 0.00615 0.01511 0.02236 0.05307 Eigenvalues --- 0.05773 0.05922 0.06253 0.06411 0.06691 Eigenvalues --- 0.06813 0.07452 0.08463 0.09865 0.10922 Eigenvalues --- 0.14401 0.15608 0.16220 0.17268 0.18923 Eigenvalues --- 0.19989 0.20869 0.23070 0.25145 0.26476 Eigenvalues --- 0.29566 0.32844 0.34989 0.35529 0.35692 Eigenvalues --- 0.36975 0.37210 0.37245 0.37494 0.38250 Eigenvalues --- 0.39655 0.43080 0.43575 0.45964 0.56208 Eigenvalues --- 0.65717 0.78559 1.02151 1.05678 1.43989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.50636 0.32184 0.02820 0.10673 0.03687 Iteration 1 RMS(Cart)= 0.00001310 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 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R2 2.85239 0.00000 0.00000 -0.00001 0.00000 2.85239 R3 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R4 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A7 1.90051 0.00001 0.00000 0.00001 0.00001 1.90052 A8 1.90049 0.00000 0.00001 0.00000 0.00000 1.90049 A9 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A10 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A11 1.92065 0.00000 -0.00001 0.00000 0.00000 1.92065 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A13 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A14 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A17 1.92067 0.00000 -0.00001 0.00000 0.00000 1.92067 A18 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A19 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A20 1.90049 0.00000 0.00000 0.00000 0.00001 1.90049 A21 1.90050 0.00000 0.00001 0.00000 0.00000 1.90050 A22 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A23 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A24 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A25 1.90052 -0.00001 0.00000 0.00000 0.00000 1.90052 A26 1.90050 0.00001 0.00000 0.00000 0.00000 1.90050 A27 1.90049 0.00000 0.00001 -0.00001 0.00001 1.90049 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92065 A30 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 D1 -1.04720 0.00000 0.00001 0.00002 0.00003 -1.04717 D2 1.04720 0.00000 0.00001 0.00001 0.00003 1.04722 D3 -3.14159 0.00000 0.00001 0.00001 0.00003 -3.14157 D4 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D5 3.14159 0.00000 0.00001 0.00001 0.00002 -3.14157 D6 -1.04720 0.00000 0.00001 0.00001 0.00002 -1.04718 D7 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14158 D8 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04718 D9 1.04718 0.00000 0.00002 0.00001 0.00003 1.04721 D10 1.04716 0.00000 0.00004 -0.00003 0.00000 1.04716 D11 3.14154 0.00000 0.00004 -0.00003 0.00001 3.14154 D12 -1.04726 0.00000 0.00004 -0.00003 0.00000 -1.04725 D13 -1.04723 0.00000 0.00004 -0.00003 0.00001 -1.04723 D14 1.04715 0.00000 0.00004 -0.00003 0.00001 1.04716 D15 3.14154 0.00000 0.00004 -0.00003 0.00001 3.14155 D16 3.14156 0.00000 0.00003 -0.00003 0.00000 3.14156 D17 -1.04724 0.00000 0.00004 -0.00003 0.00000 -1.04724 D18 1.04715 0.00000 0.00003 -0.00003 0.00000 1.04715 D19 1.04715 0.00000 0.00003 -0.00001 0.00002 1.04717 D20 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D21 -1.04724 0.00000 0.00003 -0.00001 0.00002 -1.04722 D22 3.14155 0.00000 0.00002 -0.00001 0.00001 3.14156 D23 -1.04722 0.00000 0.00001 0.00000 0.00001 -1.04721 D24 1.04716 0.00000 0.00002 -0.00001 0.00001 1.04717 D25 -1.04723 0.00000 0.00002 -0.00001 0.00001 -1.04722 D26 1.04718 0.00000 0.00001 0.00000 0.00001 1.04719 D27 3.14155 0.00000 0.00002 -0.00001 0.00002 3.14157 D28 1.04715 0.00000 -0.00001 -0.00001 -0.00002 1.04713 D29 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14154 D30 -1.04724 0.00000 -0.00001 -0.00002 -0.00002 -1.04727 D31 -1.04726 0.00000 0.00000 -0.00001 -0.00001 -1.04727 D32 1.04715 0.00000 -0.00001 0.00000 -0.00001 1.04714 D33 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D34 3.14154 0.00000 -0.00001 -0.00001 -0.00001 3.14152 D35 -1.04724 0.00000 -0.00001 -0.00001 -0.00001 -1.04725 D36 1.04714 0.00000 0.00000 -0.00002 -0.00002 1.04712 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.886331D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195119 0.073168 0.000004 2 6 0 0.308045 0.784713 -1.232436 3 1 0 -0.060597 1.810612 -1.222942 4 1 0 1.398150 0.779267 -1.222799 5 1 0 -0.060437 0.263414 -2.116138 6 6 0 0.307866 0.784818 1.232442 7 1 0 -0.060772 1.810720 1.222793 8 1 0 -0.060766 0.263605 2.116131 9 1 0 1.397973 0.779350 1.222982 10 6 0 -1.704537 0.073037 -0.000104 11 1 0 -2.057382 -0.442732 -0.893379 12 1 0 -2.057501 -0.442685 0.893147 13 1 0 -2.057579 1.104449 -0.000148 14 6 0 0.308141 -1.349885 0.000097 15 1 0 1.398251 -1.338770 0.000103 16 1 0 -0.060412 -1.854540 0.893378 17 1 0 -0.060397 -1.854643 -0.893131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509430 0.000000 3 H 2.128945 1.090163 0.000000 4 H 2.128926 1.090161 1.786510 0.000000 5 H 2.128940 1.090165 1.786511 1.786514 0.000000 6 C 1.509418 2.464878 2.686435 2.686440 3.408885 7 H 2.128931 2.686423 2.445736 3.028741 3.680029 8 H 2.128923 3.408882 3.680033 3.680054 4.232269 9 H 2.128922 2.686457 3.028775 2.445782 3.680064 10 C 1.509419 2.464876 2.686455 3.408872 2.686430 11 H 2.128923 2.686415 3.028749 3.680013 2.445724 12 H 2.128915 3.408874 3.680056 4.232247 3.680032 13 H 2.128919 2.686437 2.445778 3.680038 3.028750 14 C 1.509421 2.464883 3.408891 2.686425 2.686454 15 H 2.128943 2.686426 3.680039 2.445724 3.028736 16 H 2.128925 3.408886 4.232275 3.680020 3.680070 17 H 2.128919 2.686463 3.680065 3.028782 2.445795 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090164 1.786509 0.000000 9 H 1.090161 1.786521 1.786512 0.000000 10 C 2.464867 2.686445 2.686401 3.408869 0.000000 11 H 3.408870 3.680039 3.680019 4.232251 1.090164 12 H 2.686419 3.028767 2.445708 3.680008 1.090161 13 H 2.686405 2.445740 3.028682 3.680024 1.090160 14 C 2.464880 3.408886 2.686455 2.686415 2.464869 15 H 2.686490 3.680082 3.028847 2.445786 3.408885 16 H 2.686411 3.680033 2.445744 3.028680 2.686449 17 H 3.408876 4.232260 3.680032 3.680041 2.686382 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 H 1.786513 1.786505 0.000000 14 C 2.686434 2.686412 3.408868 0.000000 15 H 3.680027 3.680043 4.232267 1.090167 0.000000 16 H 3.028794 2.445751 3.680038 1.090164 1.786521 17 H 2.445699 3.028669 3.679997 1.090164 1.786518 16 17 16 H 0.000000 17 H 1.786509 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 7 0 -0.000003 0.000000 -0.000003 2 6 0 1.445049 0.412355 -0.142003 3 1 0 2.079655 -0.389067 0.236751 4 1 0 1.658914 0.591975 -1.195782 5 1 0 1.610298 1.323433 0.433402 6 6 0 -0.243452 -1.261455 -0.792346 7 1 0 0.404270 -2.049880 -0.408544 8 1 0 -1.288905 -1.550561 -0.683236 9 1 0 -0.016520 -1.068853 -1.841088 10 6 0 -0.310561 -0.252214 1.455430 11 1 0 -0.131671 0.664025 2.018423 12 1 0 -1.355504 -0.549118 1.547048 13 1 0 0.337641 -1.048492 1.821798 14 6 0 -0.891034 1.101315 -0.521079 15 1 0 -0.658996 1.275637 -1.571905 16 1 0 -1.931469 0.793873 -0.414160 17 1 0 -0.707710 2.007028 0.057309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174682 4.6174611 4.6174314 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 213.0904460250 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= 0.936182 -0.056782 0.038281 -0.344782 Ang= -41.16 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273049 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -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 7 -0.000004147 0.000007309 -0.000008110 2 6 -0.000003061 -0.000001890 0.000004257 3 1 -0.000000527 0.000001661 0.000001114 4 1 0.000001415 0.000001850 0.000000241 5 1 0.000002554 -0.000003568 -0.000000779 6 6 -0.000000153 -0.000002283 0.000002355 7 1 0.000001414 -0.000001323 -0.000003110 8 1 0.000003210 0.000001122 -0.000000186 9 1 0.000000993 -0.000000135 0.000000033 10 6 0.000002590 -0.000003326 0.000001858 11 1 0.000000646 0.000001008 0.000002332 12 1 -0.000004304 -0.000001670 0.000002097 13 1 -0.000000542 0.000003232 -0.000001361 14 6 0.000000679 -0.000003186 -0.000001019 15 1 -0.000001165 0.000001971 0.000000642 16 1 0.000000015 0.000000478 0.000000010 17 1 0.000000383 -0.000001249 -0.000000372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008110 RMS 0.000002504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005627 RMS 0.000001686 Search for a local minimum. Step number 23 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 19 20 21 22 23 DE= -3.30D-07 DEPred=-2.89D-10 R= 1.14D+03 Trust test= 1.14D+03 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00601 0.00837 0.01408 0.03151 0.04813 Eigenvalues --- 0.05595 0.05730 0.06369 0.06596 0.06774 Eigenvalues --- 0.06820 0.07399 0.09590 0.10279 0.11003 Eigenvalues --- 0.13015 0.15632 0.16104 0.17117 0.19886 Eigenvalues --- 0.20177 0.22933 0.23841 0.25342 0.26974 Eigenvalues --- 0.29983 0.32726 0.35101 0.35802 0.35994 Eigenvalues --- 0.36461 0.37171 0.37235 0.37756 0.39278 Eigenvalues --- 0.40216 0.41959 0.45834 0.56138 0.61928 Eigenvalues --- 0.68385 0.99326 1.06928 1.34611 1.40062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.59574 0.08281 -0.08025 -0.06550 0.46720 Iteration 1 RMS(Cart)= 0.00001154 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 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R2 2.85239 0.00000 0.00000 -0.00001 0.00000 2.85238 R3 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R4 2.85239 0.00000 0.00000 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 2.06012 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 -0.00001 1.91063 A2 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91064 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90052 0.00000 0.00000 0.00001 0.00001 1.90053 A8 1.90049 0.00000 0.00000 -0.00001 0.00000 1.90049 A9 1.90051 0.00000 0.00000 0.00000 0.00000 1.90050 A10 1.92065 0.00000 0.00000 -0.00002 -0.00001 1.92064 A11 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A12 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A13 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A14 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A15 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A16 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A17 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A18 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A19 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A20 1.90049 0.00001 0.00000 0.00001 0.00001 1.90051 A21 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A22 1.92068 0.00000 -0.00001 0.00001 0.00000 1.92068 A23 1.92066 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 A25 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A26 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A27 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A30 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 D1 -1.04717 0.00000 -0.00003 0.00002 -0.00001 -1.04718 D2 1.04722 0.00000 -0.00003 0.00000 -0.00002 1.04720 D3 -3.14157 0.00000 -0.00003 0.00000 -0.00003 3.14159 D4 1.04722 0.00000 -0.00003 0.00002 0.00000 1.04722 D5 -3.14157 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D6 -1.04718 0.00000 -0.00002 0.00000 -0.00002 -1.04720 D7 -3.14158 0.00000 -0.00002 0.00003 0.00000 -3.14157 D8 -1.04718 0.00000 -0.00002 0.00001 -0.00001 -1.04719 D9 1.04721 0.00000 -0.00002 0.00000 -0.00002 1.04719 D10 1.04716 0.00000 0.00003 -0.00003 0.00000 1.04716 D11 3.14154 0.00000 0.00003 -0.00003 0.00000 3.14155 D12 -1.04725 0.00000 0.00003 -0.00003 0.00000 -1.04725 D13 -1.04723 0.00000 0.00002 -0.00004 -0.00001 -1.04724 D14 1.04716 0.00000 0.00003 -0.00004 -0.00001 1.04715 D15 3.14155 0.00000 0.00003 -0.00004 -0.00001 3.14154 D16 3.14156 0.00000 0.00002 -0.00004 -0.00001 3.14155 D17 -1.04724 0.00000 0.00003 -0.00004 -0.00001 -1.04725 D18 1.04715 0.00000 0.00003 -0.00004 -0.00001 1.04714 D19 1.04717 0.00000 0.00000 0.00001 0.00001 1.04718 D20 3.14159 0.00000 -0.00001 0.00002 0.00002 -3.14158 D21 -1.04722 0.00000 0.00000 0.00002 0.00003 -1.04719 D22 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D23 -1.04721 0.00000 -0.00001 0.00002 0.00002 -1.04719 D24 1.04717 0.00000 0.00000 0.00002 0.00003 1.04720 D25 -1.04722 0.00000 0.00000 0.00000 0.00001 -1.04721 D26 1.04719 0.00000 -0.00001 0.00002 0.00001 1.04721 D27 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D28 1.04713 0.00000 -0.00001 0.00001 -0.00001 1.04713 D29 3.14154 0.00000 -0.00002 0.00000 -0.00002 3.14153 D30 -1.04727 0.00000 -0.00001 -0.00001 -0.00002 -1.04728 D31 -1.04727 0.00000 -0.00001 0.00001 0.00001 -1.04726 D32 1.04714 0.00000 -0.00001 0.00001 0.00000 1.04714 D33 3.14152 0.00000 -0.00001 0.00000 0.00000 3.14151 D34 3.14152 0.00000 -0.00001 0.00001 0.00000 3.14153 D35 -1.04725 0.00000 -0.00001 0.00001 -0.00001 -1.04726 D36 1.04712 0.00000 -0.00001 0.00000 -0.00001 1.04712 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.164660D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195126 0.073168 0.000003 2 6 0 0.308043 0.784718 -1.232432 3 1 0 -0.060595 1.810620 -1.222947 4 1 0 1.398149 0.779281 -1.222783 5 1 0 -0.060421 0.263407 -2.116135 6 6 0 0.307869 0.784811 1.232440 7 1 0 -0.060762 1.810715 1.222784 8 1 0 -0.060759 0.263600 2.116129 9 1 0 1.397976 0.779340 1.222982 10 6 0 -1.704545 0.073033 -0.000099 11 1 0 -2.057384 -0.442743 -0.893371 12 1 0 -2.057519 -0.442678 0.893158 13 1 0 -2.057579 1.104449 -0.000165 14 6 0 0.308140 -1.349884 0.000092 15 1 0 1.398250 -1.338755 0.000095 16 1 0 -0.060407 -1.854533 0.893380 17 1 0 -0.060403 -1.854651 -0.893130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509430 0.000000 3 H 2.128954 1.090165 0.000000 4 H 2.128925 1.090162 1.786504 0.000000 5 H 2.128938 1.090166 1.786520 1.786513 0.000000 6 C 1.509417 2.464872 2.686443 2.686421 3.408879 7 H 2.128924 2.686405 2.445731 3.028708 3.680020 8 H 2.128922 3.408877 3.680041 3.680037 4.232264 9 H 2.128927 2.686456 3.028786 2.445765 3.680056 10 C 1.509419 2.464884 2.686473 3.408878 2.686447 11 H 2.128917 2.686423 3.028767 3.680022 2.445744 12 H 2.128927 3.408888 3.680076 4.232260 3.680055 13 H 2.128913 2.686424 2.445775 3.680024 3.028749 14 C 1.509422 2.464882 3.408897 2.686426 2.686440 15 H 2.128937 2.686413 3.680031 2.445712 3.028708 16 H 2.128921 3.408883 4.232280 3.680014 3.680062 17 H 2.128925 2.686475 3.680080 3.028802 2.445794 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090163 1.786513 0.000000 9 H 1.090162 1.786519 1.786507 0.000000 10 C 2.464871 2.686448 2.686404 3.408876 0.000000 11 H 3.408868 3.680039 3.680016 4.232251 1.090163 12 H 2.686429 3.028774 2.445718 3.680021 1.090163 13 H 2.686415 2.445750 3.028698 3.680033 1.090161 14 C 2.464874 3.408878 2.686453 2.686410 2.464872 15 H 2.686473 3.680060 3.028837 2.445768 3.408883 16 H 2.686396 3.680020 2.445732 3.028664 2.686449 17 H 3.408875 4.232257 3.680031 3.680042 2.686386 11 12 13 14 15 11 H 0.000000 12 H 1.786529 0.000000 13 H 1.786510 1.786512 0.000000 14 C 2.686426 2.686435 3.408867 0.000000 15 H 3.680017 3.680062 4.232257 1.090167 0.000000 16 H 3.028787 2.445770 3.680039 1.090166 1.786523 17 H 2.445693 3.028690 3.679995 1.090165 1.786524 16 17 16 H 0.000000 17 H 1.786511 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 7 0 -0.000003 -0.000001 0.000001 2 6 0 1.381050 0.482970 0.371224 3 1 0 1.936846 -0.343648 0.814229 4 1 0 1.886383 0.833028 -0.529082 5 1 0 1.288754 1.298356 1.088923 6 6 0 0.112565 -1.130158 -0.994190 7 1 0 0.678216 -1.944249 -0.540587 8 1 0 -0.889271 -1.471474 -1.255499 9 1 0 0.627708 -0.767573 -1.883916 10 6 0 -0.712027 -0.488149 1.238177 11 1 0 -0.788066 0.334769 1.949148 12 1 0 -1.707464 -0.834421 0.959508 13 1 0 -0.140008 -1.307237 1.674457 14 6 0 -0.781589 1.135338 -0.615210 15 1 0 -0.259427 1.480387 -1.507820 16 1 0 -1.776467 0.776447 -0.879550 17 1 0 -0.857178 1.945618 0.110179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174726 4.6174478 4.6174383 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 213.0904190359 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= 0.984590 -0.074603 0.155170 -0.030654 Ang= -20.14 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273850 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -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 7 0.000024388 -0.000000551 -0.000001821 2 6 -0.000000968 -0.000002673 0.000001639 3 1 -0.000001376 0.000000863 0.000000977 4 1 -0.000002345 -0.000001094 0.000000039 5 1 -0.000000239 0.000000066 0.000001754 6 6 -0.000004517 0.000000726 0.000001339 7 1 0.000002027 -0.000003886 0.000001272 8 1 0.000003248 -0.000000164 0.000000592 9 1 0.000001699 0.000001397 -0.000002534 10 6 -0.000005448 0.000005807 -0.000005198 11 1 -0.000006431 -0.000000311 0.000001048 12 1 -0.000001126 -0.000004151 0.000000308 13 1 -0.000002906 0.000000138 0.000000559 14 6 -0.000001933 -0.000003226 0.000001224 15 1 -0.000003501 0.000001731 -0.000001512 16 1 0.000001846 0.000001432 -0.000000559 17 1 -0.000002418 0.000003896 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024388 RMS 0.000004223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015910 RMS 0.000002689 Search for a local minimum. Step number 24 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 19 20 21 22 23 24 DE= -8.01D-07 DEPred=-1.16D-10 R= 6.88D+03 Trust test= 6.88D+03 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00675 0.01242 0.01843 0.02707 0.04754 Eigenvalues --- 0.05621 0.06082 0.06416 0.06525 0.06695 Eigenvalues --- 0.07224 0.07361 0.09628 0.10846 0.11232 Eigenvalues --- 0.13196 0.15785 0.16179 0.18149 0.19590 Eigenvalues --- 0.21732 0.22470 0.24132 0.25086 0.28175 Eigenvalues --- 0.30125 0.33283 0.35267 0.35914 0.36644 Eigenvalues --- 0.37060 0.37281 0.37461 0.39130 0.39909 Eigenvalues --- 0.40791 0.43040 0.47594 0.49770 0.56969 Eigenvalues --- 0.72204 0.84594 1.07849 1.23413 2.30114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.53108 -0.03438 0.18796 0.29166 0.02368 Iteration 1 RMS(Cart)= 0.00000894 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 2.85241 -0.00001 0.00000 0.00000 0.00000 2.85241 R2 2.85238 0.00000 0.00000 0.00000 0.00000 2.85239 R3 2.85239 0.00002 0.00000 0.00000 0.00000 2.85239 R4 2.85239 -0.00001 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 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00001 0.00000 1.91064 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90053 0.00000 -0.00001 0.00001 0.00000 1.90053 A8 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A9 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A10 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A11 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A12 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A13 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A14 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A17 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A18 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A19 1.90049 0.00001 0.00001 0.00000 0.00001 1.90050 A20 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A21 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A22 1.92068 0.00000 -0.00001 0.00000 0.00000 1.92067 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A25 1.90051 0.00000 0.00000 -0.00001 0.00000 1.90051 A26 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A27 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92067 A30 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D2 1.04720 0.00000 0.00001 -0.00002 -0.00001 1.04720 D3 3.14159 0.00000 0.00002 -0.00002 0.00000 3.14158 D4 1.04722 0.00000 0.00000 -0.00001 -0.00001 1.04720 D5 -3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14159 D6 -1.04720 0.00000 0.00001 -0.00002 0.00000 -1.04721 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 -1.04719 0.00000 0.00001 -0.00001 -0.00001 -1.04720 D9 1.04719 0.00000 0.00001 -0.00002 -0.00001 1.04719 D10 1.04716 0.00000 0.00002 -0.00001 0.00001 1.04716 D11 3.14155 0.00000 0.00002 -0.00001 0.00001 3.14156 D12 -1.04725 0.00000 0.00002 -0.00001 0.00001 -1.04724 D13 -1.04724 0.00000 0.00002 -0.00001 0.00001 -1.04723 D14 1.04715 0.00000 0.00002 -0.00001 0.00002 1.04716 D15 3.14154 0.00000 0.00002 -0.00001 0.00002 3.14155 D16 3.14155 0.00000 0.00003 -0.00001 0.00001 3.14156 D17 -1.04725 0.00000 0.00002 -0.00001 0.00001 -1.04723 D18 1.04714 0.00000 0.00002 -0.00001 0.00002 1.04716 D19 1.04718 0.00000 0.00000 -0.00001 -0.00001 1.04718 D20 -3.14158 0.00000 -0.00001 -0.00001 -0.00001 3.14159 D21 -1.04719 0.00000 -0.00001 -0.00001 -0.00001 -1.04721 D22 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D23 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D24 1.04720 0.00000 -0.00001 -0.00001 -0.00002 1.04718 D25 -1.04721 0.00000 0.00000 -0.00001 0.00000 -1.04722 D26 1.04721 0.00000 -0.00001 -0.00001 -0.00001 1.04720 D27 -3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D28 1.04713 0.00000 0.00001 -0.00002 -0.00001 1.04711 D29 3.14153 0.00000 0.00001 -0.00003 -0.00001 3.14151 D30 -1.04728 0.00000 0.00002 -0.00003 -0.00001 -1.04730 D31 -1.04726 0.00000 0.00000 -0.00002 -0.00002 -1.04728 D32 1.04714 0.00000 0.00000 -0.00002 -0.00002 1.04712 D33 3.14151 0.00000 0.00001 -0.00003 -0.00002 3.14150 D34 3.14153 0.00000 0.00001 -0.00003 -0.00002 3.14151 D35 -1.04726 0.00000 0.00001 -0.00003 -0.00002 -1.04728 D36 1.04712 0.00000 0.00002 -0.00003 -0.00002 1.04710 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.508734D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195123 0.073167 0.000004 2 6 0 0.308046 0.784716 -1.232430 3 1 0 -0.060602 1.810615 -1.222949 4 1 0 1.398152 0.779285 -1.222778 5 1 0 -0.060414 0.263401 -2.116131 6 6 0 0.307870 0.784812 1.232441 7 1 0 -0.060768 1.810713 1.222788 8 1 0 -0.060750 0.263596 2.116132 9 1 0 1.397977 0.779352 1.222978 10 6 0 -1.704545 0.073036 -0.000105 11 1 0 -2.057387 -0.442734 -0.893381 12 1 0 -2.057517 -0.442686 0.893146 13 1 0 -2.057579 1.104451 -0.000159 14 6 0 0.308138 -1.349886 0.000093 15 1 0 1.398248 -1.338758 0.000081 16 1 0 -0.060398 -1.854528 0.893390 17 1 0 -0.060420 -1.854652 -0.893122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509428 0.000000 3 H 2.128951 1.090165 0.000000 4 H 2.128925 1.090162 1.786507 0.000000 5 H 2.128935 1.090166 1.786518 1.786514 0.000000 6 C 1.509418 2.464871 2.686445 2.686419 3.408877 7 H 2.128924 2.686408 2.445736 3.028710 3.680021 8 H 2.128924 3.408878 3.680045 3.680035 4.232264 9 H 2.128927 2.686448 3.028781 2.445756 3.680049 10 C 1.509422 2.464880 2.686461 3.408877 2.686443 11 H 2.128924 2.686422 3.028753 3.680025 2.445741 12 H 2.128925 3.408882 3.680067 4.232257 3.680045 13 H 2.128917 2.686430 2.445772 3.680028 3.028758 14 C 1.509421 2.464881 3.408895 2.686432 2.686435 15 H 2.128935 2.686404 3.680027 2.445709 3.028690 16 H 2.128920 3.408881 4.232276 3.680015 3.680060 17 H 2.128922 2.686478 3.680078 3.028817 2.445793 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090164 1.786515 0.000000 9 H 1.090162 1.786517 1.786509 0.000000 10 C 2.464875 2.686445 2.686416 3.408879 0.000000 11 H 3.408875 3.680038 3.680031 4.232258 1.090164 12 H 2.686434 3.028774 2.445732 3.680028 1.090163 13 H 2.686415 2.445743 3.028705 3.680030 1.090161 14 C 2.464876 3.408879 2.686451 2.686419 2.464872 15 H 2.686481 3.680069 3.028842 2.445785 3.408883 16 H 2.686390 3.680013 2.445721 3.028665 2.686457 17 H 3.408875 4.232254 3.680025 3.680051 2.686374 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 H 1.786512 1.786512 0.000000 14 C 2.686434 2.686425 3.408869 0.000000 15 H 3.680019 3.680057 4.232258 1.090167 0.000000 16 H 3.028808 2.445769 3.680044 1.090166 1.786523 17 H 2.445688 3.028663 3.679989 1.090164 1.786524 16 17 16 H 0.000000 17 H 1.786512 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 7 0 -0.000003 -0.000002 -0.000001 2 6 0 1.240908 0.856969 0.064126 3 1 0 1.906174 0.458056 0.830122 4 1 0 1.734839 0.836117 -0.907497 5 1 0 0.952229 1.877914 0.314718 6 6 0 0.385012 -1.417776 -0.346443 7 1 0 1.056929 -1.799031 0.422734 8 1 0 -0.517362 -2.027909 -0.390198 9 1 0 0.885558 -1.420977 -1.314894 10 6 0 -0.694783 0.019583 1.339869 11 1 0 -0.968418 1.047028 1.580574 12 1 0 -1.588786 -0.601688 1.282989 13 1 0 -0.014513 -0.372854 2.095962 14 6 0 -0.931139 0.541225 -1.057551 15 1 0 -0.420320 0.522917 -2.020459 16 1 0 -1.823268 -0.084152 -1.095868 17 1 0 -1.203038 1.564581 -0.798183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174692 4.6174458 4.6174425 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 213.0904072699 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= 0.965034 0.243143 0.011228 -0.097282 Ang= 30.39 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271862 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -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 7 0.000001824 0.000011010 -0.000015260 2 6 -0.000001159 -0.000008267 0.000002935 3 1 0.000000561 -0.000000779 0.000000030 4 1 0.000002653 0.000001361 -0.000000434 5 1 -0.000004834 -0.000000202 0.000004662 6 6 -0.000002789 0.000000072 0.000003223 7 1 0.000000902 0.000000071 0.000002854 8 1 0.000001901 0.000000963 0.000000252 9 1 0.000003523 0.000000241 -0.000001697 10 6 0.000009312 0.000002936 -0.000002691 11 1 -0.000004671 -0.000001586 0.000003753 12 1 -0.000005122 -0.000002219 -0.000000729 13 1 -0.000002729 -0.000001174 0.000001893 14 6 -0.000000577 -0.000000695 0.000006516 15 1 -0.000002473 0.000001569 -0.000003440 16 1 0.000001801 -0.000001611 -0.000000963 17 1 0.000001876 -0.000001691 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015260 RMS 0.000003962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010518 RMS 0.000002560 Search for a local minimum. Step number 25 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 19 20 21 22 23 24 25 DE= 1.99D-06 DEPred=-1.51D-10 R=-1.32D+04 Trust test=-1.32D+04 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 ITU= -1 1 1 1 0 Eigenvalues --- 0.00728 0.00877 0.01941 0.02169 0.04997 Eigenvalues --- 0.05828 0.06096 0.06265 0.06584 0.06654 Eigenvalues --- 0.07244 0.07922 0.10138 0.11278 0.11831 Eigenvalues --- 0.12306 0.16033 0.16234 0.17827 0.20191 Eigenvalues --- 0.21938 0.22848 0.24776 0.25716 0.29859 Eigenvalues --- 0.32027 0.33331 0.35672 0.36004 0.36840 Eigenvalues --- 0.36944 0.37426 0.37728 0.39566 0.41284 Eigenvalues --- 0.42457 0.46148 0.49408 0.59110 0.60141 Eigenvalues --- 0.81324 0.93100 1.16537 1.33781 2.79671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.30012 0.00696 0.12128 -0.03162 0.60326 Iteration 1 RMS(Cart)= 0.00001354 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 2.85241 -0.00001 0.00000 -0.00001 -0.00001 2.85240 R2 2.85239 0.00001 0.00001 -0.00001 0.00000 2.85239 R3 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R4 2.85239 0.00000 0.00000 0.00001 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 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 0.00001 0.00000 2.06012 R12 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91064 0.00000 -0.00001 0.00001 0.00001 1.91064 A5 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90053 0.00000 -0.00001 0.00001 0.00000 1.90052 A8 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A9 1.90050 -0.00001 0.00001 -0.00002 -0.00001 1.90049 A10 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92065 A11 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A12 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A13 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A14 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A15 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A16 1.92065 0.00000 -0.00001 0.00000 -0.00001 1.92065 A17 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A18 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A19 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A20 1.90050 0.00001 -0.00001 0.00001 0.00001 1.90050 A21 1.90049 0.00000 0.00001 -0.00001 0.00001 1.90050 A22 1.92067 -0.00001 -0.00001 0.00000 -0.00001 1.92066 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A25 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A26 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A27 1.90050 0.00000 0.00001 0.00000 0.00000 1.90050 A28 1.92066 0.00000 0.00000 0.00001 0.00000 1.92066 A29 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -1.04719 0.00000 0.00002 -0.00002 0.00000 -1.04719 D2 1.04720 0.00000 0.00003 -0.00002 0.00001 1.04721 D3 3.14158 0.00000 0.00004 -0.00002 0.00002 -3.14158 D4 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D5 3.14159 0.00000 0.00002 0.00000 0.00002 -3.14158 D6 -1.04721 0.00000 0.00003 0.00000 0.00003 -1.04718 D7 -3.14159 0.00000 0.00001 0.00000 0.00001 -3.14158 D8 -1.04720 0.00000 0.00003 -0.00001 0.00002 -1.04718 D9 1.04719 0.00000 0.00003 -0.00001 0.00003 1.04721 D10 1.04716 0.00000 0.00003 -0.00001 0.00002 1.04719 D11 3.14156 0.00000 0.00003 0.00000 0.00003 3.14158 D12 -1.04724 0.00000 0.00003 0.00000 0.00003 -1.04721 D13 -1.04723 0.00000 0.00004 -0.00001 0.00002 -1.04720 D14 1.04716 0.00000 0.00003 0.00000 0.00003 1.04719 D15 3.14155 0.00000 0.00003 0.00000 0.00003 3.14158 D16 3.14156 0.00000 0.00004 -0.00002 0.00002 3.14158 D17 -1.04723 0.00000 0.00003 -0.00001 0.00002 -1.04721 D18 1.04716 0.00000 0.00003 -0.00001 0.00002 1.04718 D19 1.04718 0.00000 0.00002 -0.00001 0.00001 1.04719 D20 3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D21 -1.04721 0.00000 0.00001 -0.00001 0.00000 -1.04721 D22 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D23 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D24 1.04718 0.00000 0.00001 -0.00001 0.00000 1.04719 D25 -1.04722 0.00000 0.00002 -0.00001 0.00001 -1.04721 D26 1.04720 0.00000 0.00001 0.00000 0.00000 1.04720 D27 3.14158 0.00000 0.00001 -0.00001 0.00000 3.14158 D28 1.04711 0.00000 0.00002 -0.00003 -0.00001 1.04710 D29 3.14151 0.00000 0.00002 -0.00003 -0.00001 3.14151 D30 -1.04730 0.00000 0.00003 -0.00004 0.00000 -1.04730 D31 -1.04728 0.00000 0.00001 -0.00002 -0.00001 -1.04729 D32 1.04712 0.00000 0.00002 -0.00002 0.00000 1.04712 D33 3.14150 0.00000 0.00003 -0.00003 0.00000 3.14149 D34 3.14151 0.00000 0.00002 -0.00003 -0.00001 3.14149 D35 -1.04728 0.00000 0.00002 -0.00003 -0.00001 -1.04729 D36 1.04710 0.00000 0.00004 -0.00004 -0.00001 1.04709 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.059166D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195123 0.073170 0.000003 2 6 0 0.308048 0.784715 -1.232427 3 1 0 -0.060595 1.810617 -1.222943 4 1 0 1.398156 0.779274 -1.222786 5 1 0 -0.060437 0.263408 -2.116123 6 6 0 0.307872 0.784809 1.232443 7 1 0 -0.060778 1.810708 1.222811 8 1 0 -0.060725 0.263582 2.116139 9 1 0 1.397981 0.779373 1.222972 10 6 0 -1.704544 0.073039 -0.000117 11 1 0 -2.057391 -0.442740 -0.893389 12 1 0 -2.057530 -0.442677 0.893135 13 1 0 -2.057584 1.104452 -0.000176 14 6 0 0.308140 -1.349885 0.000097 15 1 0 1.398251 -1.338764 0.000080 16 1 0 -0.060396 -1.854522 0.893397 17 1 0 -0.060416 -1.854659 -0.893116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509424 0.000000 3 H 2.128948 1.090166 0.000000 4 H 2.128928 1.090164 1.786511 0.000000 5 H 2.128924 1.090166 1.786513 1.786522 0.000000 6 C 1.509418 2.464870 2.686442 2.686428 3.408871 7 H 2.128931 2.686427 2.445754 3.028744 3.680030 8 H 2.128932 3.408881 3.680053 3.680040 4.232262 9 H 2.128933 2.686441 3.028763 2.445757 3.680048 10 C 1.509421 2.464873 2.686457 3.408876 2.686412 11 H 2.128932 2.686428 3.028766 3.680030 2.445721 12 H 2.128930 3.408880 3.680064 4.232263 3.680023 13 H 2.128921 2.686427 2.445771 3.680035 3.028727 14 C 1.509423 2.464880 3.408895 2.686428 2.686438 15 H 2.128943 2.686407 3.680030 2.445708 3.028702 16 H 2.128920 3.408878 4.232273 3.680011 3.680059 17 H 2.128928 2.686484 3.680087 3.028815 2.445803 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.090166 1.786515 0.000000 9 H 1.090164 1.786513 1.786509 0.000000 10 C 2.464881 2.686450 2.686445 3.408888 0.000000 11 H 3.408886 3.680053 3.680057 4.232273 1.090167 12 H 2.686444 3.028771 2.445766 3.680048 1.090165 13 H 2.686429 2.445757 3.028745 3.680040 1.090161 14 C 2.464872 3.408882 2.686442 2.686432 2.464875 15 H 2.686487 3.680084 3.028834 2.445807 3.408889 16 H 2.686381 3.680003 2.445703 3.028677 2.686463 17 H 3.408875 4.232265 3.680022 3.680064 2.686378 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 H 1.786514 1.786508 0.000000 14 C 2.686441 2.686436 3.408874 0.000000 15 H 3.680028 3.680074 4.232270 1.090168 0.000000 16 H 3.028815 2.445783 3.680049 1.090165 1.786525 17 H 2.445695 3.028671 3.679995 1.090165 1.786520 16 17 16 H 0.000000 17 H 1.786512 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 7 0 0.000000 -0.000002 0.000003 2 6 0 0.188055 1.187890 -0.912089 3 1 0 0.338835 2.079769 -0.303584 4 1 0 1.060085 1.014051 -1.542803 5 1 0 -0.702839 1.303169 -1.529730 6 6 0 1.227148 -0.171766 0.861948 7 1 0 1.369862 0.730657 1.456699 8 1 0 1.081334 -1.031395 1.516346 9 1 0 2.091124 -0.335057 0.217480 10 6 0 -1.205178 0.227118 0.879955 11 1 0 -2.085247 0.349862 0.248388 12 1 0 -1.332130 -0.635611 1.534204 13 1 0 -1.043594 1.126435 1.474573 14 6 0 -0.210025 -1.243242 -0.829818 15 1 0 0.665058 -1.398166 -1.461242 16 1 0 -0.344607 -2.094567 -0.162291 17 1 0 -1.097879 -1.109138 -1.448034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174608 4.6174568 4.6174306 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 213.0903088548 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= 0.762733 0.452125 0.125924 -0.444933 Ang= 80.59 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273569 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -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 7 0.000003451 0.000001967 -0.000009888 2 6 -0.000006149 0.000000065 0.000000872 3 1 -0.000000563 -0.000001096 -0.000001408 4 1 0.000000930 -0.000002083 0.000001579 5 1 0.000001549 0.000001286 0.000001470 6 6 -0.000001370 0.000002827 0.000005746 7 1 0.000001019 -0.000003514 -0.000002424 8 1 0.000000211 0.000001459 -0.000000867 9 1 0.000000345 -0.000000865 -0.000000541 10 6 0.000001363 -0.000006041 0.000004645 11 1 -0.000000299 0.000001785 0.000001726 12 1 -0.000002340 -0.000000754 -0.000000945 13 1 0.000000529 0.000004184 0.000000060 14 6 0.000003037 0.000000406 0.000001014 15 1 -0.000003175 0.000002349 0.000000446 16 1 -0.000001147 -0.000000016 -0.000001801 17 1 0.000002610 -0.000001959 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009888 RMS 0.000002687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004747 RMS 0.000001762 Search for a local minimum. Step number 26 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 19 20 21 22 23 24 25 26 DE= -1.71D-06 DEPred=-2.06D-10 R= 8.29D+03 TightC=F SS= 1.41D+00 RLast= 1.06D-04 DXNew= 8.4090D-02 3.1940D-04 Trust test= 8.29D+03 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.00472 0.01119 0.01948 0.02201 0.04912 Eigenvalues --- 0.05976 0.06441 0.06626 0.06714 0.06955 Eigenvalues --- 0.07772 0.08284 0.10170 0.11260 0.11555 Eigenvalues --- 0.13966 0.14822 0.17629 0.18722 0.20193 Eigenvalues --- 0.22481 0.23243 0.24320 0.27673 0.30188 Eigenvalues --- 0.30923 0.33759 0.35619 0.36519 0.36886 Eigenvalues --- 0.37276 0.38029 0.38897 0.40333 0.41102 Eigenvalues --- 0.43387 0.50748 0.51997 0.56152 0.71137 Eigenvalues --- 0.76898 1.10528 1.16675 1.41394 1.68884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.69566 0.21794 0.13118 0.01794 -0.06273 Iteration 1 RMS(Cart)= 0.00001366 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 2.85240 0.00000 0.00000 -0.00001 -0.00001 2.85239 R2 2.85239 0.00000 0.00000 0.00000 0.00000 2.85238 R3 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R4 2.85240 0.00000 0.00000 0.00001 0.00001 2.85241 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 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 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 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 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A2 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A5 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90052 0.00000 0.00000 0.00002 0.00002 1.90054 A8 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A9 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A10 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A13 1.90051 0.00000 0.00000 -0.00001 -0.00002 1.90049 A14 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A15 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A16 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A17 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A18 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A19 1.90051 0.00000 0.00000 0.00001 0.00000 1.90051 A20 1.90050 0.00000 0.00000 0.00002 0.00001 1.90052 A21 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90048 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A25 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A26 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A27 1.90050 0.00000 0.00000 0.00000 0.00000 1.90049 A28 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A29 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 D1 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D2 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D3 -3.14158 0.00000 -0.00001 0.00000 0.00000 -3.14158 D4 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D5 -3.14158 0.00000 0.00000 0.00001 0.00000 -3.14157 D6 -1.04718 0.00000 -0.00001 0.00001 0.00000 -1.04718 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 -1.04718 0.00000 0.00000 0.00001 0.00000 -1.04718 D9 1.04721 0.00000 -0.00001 0.00001 0.00000 1.04722 D10 1.04719 0.00000 -0.00001 -0.00002 -0.00003 1.04716 D11 3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14156 D12 -1.04721 0.00000 -0.00001 0.00000 -0.00001 -1.04722 D13 -1.04720 0.00000 -0.00001 -0.00002 -0.00003 -1.04723 D14 1.04719 0.00000 -0.00001 -0.00001 -0.00002 1.04717 D15 3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14157 D16 3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14155 D17 -1.04721 0.00000 -0.00001 -0.00002 -0.00003 -1.04723 D18 1.04718 0.00000 -0.00001 -0.00001 -0.00002 1.04717 D19 1.04719 0.00000 0.00000 -0.00002 -0.00002 1.04716 D20 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D21 -1.04721 0.00000 0.00000 -0.00002 -0.00001 -1.04722 D22 3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14155 D23 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D24 1.04719 0.00000 0.00000 -0.00002 -0.00002 1.04717 D25 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D26 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D27 3.14158 0.00000 0.00000 -0.00002 -0.00001 3.14157 D28 1.04710 0.00000 0.00000 -0.00001 0.00000 1.04710 D29 3.14151 0.00000 0.00000 -0.00001 0.00000 3.14150 D30 -1.04730 0.00000 0.00000 -0.00002 -0.00001 -1.04732 D31 -1.04729 0.00000 0.00000 0.00000 0.00000 -1.04728 D32 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D33 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14149 D34 3.14149 0.00000 0.00000 -0.00001 -0.00001 3.14149 D35 -1.04729 0.00000 0.00000 -0.00001 -0.00001 -1.04729 D36 1.04709 0.00000 0.00000 -0.00002 -0.00002 1.04707 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.720672D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195125 0.073169 0.000005 2 6 0 0.308041 0.784718 -1.232421 3 1 0 -0.060590 1.810626 -1.222948 4 1 0 1.398148 0.779273 -1.222773 5 1 0 -0.060447 0.263405 -2.116112 6 6 0 0.307876 0.784805 1.232441 7 1 0 -0.060759 1.810708 1.222784 8 1 0 -0.060731 0.263596 2.116143 9 1 0 1.397985 0.779364 1.222980 10 6 0 -1.704549 0.073032 -0.000119 11 1 0 -2.057394 -0.442724 -0.893404 12 1 0 -2.057551 -0.442694 0.893123 13 1 0 -2.057579 1.104449 -0.000160 14 6 0 0.308148 -1.349888 0.000096 15 1 0 1.398260 -1.338757 0.000075 16 1 0 -0.060385 -1.854519 0.893400 17 1 0 -0.060420 -1.854663 -0.893110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509421 0.000000 3 H 2.128960 1.090167 0.000000 4 H 2.128917 1.090163 1.786507 0.000000 5 H 2.128914 1.090165 1.786515 1.786526 0.000000 6 C 1.509416 2.464862 2.686449 2.686411 3.408860 7 H 2.128917 2.686392 2.445731 3.028699 3.679996 8 H 2.128935 3.408877 3.680058 3.680029 4.232254 9 H 2.128938 2.686448 3.028779 2.445754 3.680050 10 C 1.509424 2.464871 2.686474 3.408870 2.686399 11 H 2.128937 2.686416 3.028764 3.680018 2.445696 12 H 2.128945 3.408886 3.680089 4.232266 3.680012 13 H 2.128914 2.686420 2.445784 3.680024 3.028719 14 C 1.509428 2.464882 3.408908 2.686417 2.686431 15 H 2.128945 2.686405 3.680033 2.445692 3.028696 16 H 2.128918 3.408876 4.232283 3.679997 3.680050 17 H 2.128928 2.686490 3.680099 3.028814 2.445801 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090164 1.786518 0.000000 9 H 1.090164 1.786506 1.786507 0.000000 10 C 2.464889 2.686457 2.686450 3.408899 0.000000 11 H 3.408893 3.680049 3.680071 4.232284 1.090167 12 H 2.686473 3.028808 2.445795 3.680076 1.090167 13 H 2.686420 2.445749 3.028725 3.680037 1.090161 14 C 2.464871 3.408874 2.686457 2.686429 2.464884 15 H 2.686481 3.680066 3.028849 2.445799 3.408896 16 H 2.686373 3.679998 2.445713 3.028664 2.686467 17 H 3.408871 4.232251 3.680030 3.680065 2.686374 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 H 1.786513 1.786506 0.000000 14 C 2.686462 2.686453 3.408876 0.000000 15 H 3.680044 3.680094 4.232266 1.090169 0.000000 16 H 3.028841 2.445797 3.680044 1.090166 1.786529 17 H 2.445706 3.028666 3.679992 1.090164 1.786529 16 17 16 H 0.000000 17 H 1.786511 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 7 0 0.000000 -0.000001 0.000005 2 6 0 -0.036394 1.049788 -1.083956 3 1 0 -0.256854 2.016838 -0.631545 4 1 0 0.935007 1.081041 -1.577777 5 1 0 -0.812859 0.787915 -1.802972 6 6 0 1.071671 0.350059 1.003655 7 1 0 0.842606 1.322536 1.439864 8 1 0 1.089731 -0.413503 1.781540 9 1 0 2.034483 0.386741 0.493651 10 6 0 -1.339874 -0.054389 0.692929 11 1 0 -2.106213 -0.307651 -0.039906 12 1 0 -1.303126 -0.814845 1.473199 13 1 0 -1.550214 0.921202 1.131595 14 6 0 0.304597 -1.345463 -0.612634 15 1 0 1.273311 -1.295582 -1.110201 16 1 0 0.328695 -2.095864 0.177795 17 1 0 -0.474565 -1.588790 -1.335238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174735 4.6174562 4.6174102 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 213.0902562850 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= 0.981930 0.079944 0.066732 -0.158017 Ang= 21.82 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273242 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -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 7 0.000009462 0.000000885 -0.000017001 2 6 -0.000000692 0.000001758 0.000001422 3 1 0.000001541 -0.000002337 0.000003106 4 1 -0.000002439 -0.000001579 0.000001391 5 1 -0.000001024 -0.000001111 0.000001166 6 6 -0.000002969 0.000000844 0.000005463 7 1 -0.000002184 -0.000001281 0.000000356 8 1 -0.000000872 0.000001938 0.000002260 9 1 0.000002458 -0.000000427 0.000002550 10 6 -0.000003864 -0.000001504 0.000006794 11 1 0.000003710 -0.000000045 0.000000395 12 1 0.000001747 -0.000000408 -0.000002399 13 1 -0.000000762 0.000002254 -0.000002050 14 6 -0.000003286 0.000000420 -0.000002387 15 1 -0.000004077 -0.000000864 0.000001018 16 1 0.000001083 0.000000582 -0.000000402 17 1 0.000002168 0.000000876 -0.000001683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017001 RMS 0.000003503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008198 RMS 0.000002188 Search for a local minimum. Step number 27 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 19 20 21 22 23 24 25 26 27 DE= 3.27D-07 DEPred=-1.72D-10 R=-1.90D+03 Trust test=-1.90D+03 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 ITU= -1 0 -1 1 1 1 0 Eigenvalues --- 0.00180 0.00848 0.01931 0.02429 0.04600 Eigenvalues --- 0.05535 0.06563 0.06697 0.06838 0.06945 Eigenvalues --- 0.07765 0.08408 0.09530 0.11345 0.11979 Eigenvalues --- 0.14288 0.17344 0.17700 0.20289 0.21774 Eigenvalues --- 0.22915 0.24979 0.26680 0.29163 0.31029 Eigenvalues --- 0.32823 0.34398 0.35301 0.36451 0.37258 Eigenvalues --- 0.38268 0.38541 0.40226 0.40967 0.42552 Eigenvalues --- 0.48074 0.48724 0.50034 0.56551 0.62948 Eigenvalues --- 0.79434 1.11132 1.24264 1.30636 1.81328 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-3.47795475D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.48213 0.19369 0.01128 0.23413 0.07876 Iteration 1 RMS(Cart)= 0.00000666 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 2.85239 -0.00001 0.00001 -0.00001 -0.00001 2.85239 R2 2.85238 0.00001 0.00000 0.00000 0.00000 2.85238 R3 2.85240 0.00000 0.00000 0.00001 0.00000 2.85240 R4 2.85241 0.00000 -0.00001 0.00001 0.00000 2.85241 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 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 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91065 0.00000 -0.00001 0.00000 0.00000 1.91065 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90054 0.00000 -0.00001 0.00001 0.00000 1.90054 A8 1.90049 0.00000 0.00000 -0.00001 0.00000 1.90049 A9 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A10 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A13 1.90049 0.00000 0.00001 -0.00001 -0.00001 1.90049 A14 1.90052 0.00000 -0.00001 0.00001 0.00001 1.90053 A15 1.90052 0.00000 -0.00001 0.00002 0.00001 1.90053 A16 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A17 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92063 A18 1.92064 0.00000 0.00000 -0.00001 0.00000 1.92064 A19 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90050 A20 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A21 1.90048 0.00000 0.00000 -0.00001 0.00000 1.90048 A22 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92064 0.00000 0.00000 -0.00001 0.00000 1.92064 A25 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A26 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A27 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A28 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A29 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 A30 1.92064 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04717 D2 1.04721 0.00000 0.00000 0.00001 0.00001 1.04721 D3 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 1.04722 0.00000 0.00000 0.00001 0.00001 1.04723 D5 -3.14157 0.00000 0.00000 0.00001 0.00000 -3.14157 D6 -1.04718 0.00000 -0.00001 0.00001 0.00000 -1.04717 D7 -3.14157 0.00000 0.00000 0.00001 0.00000 -3.14156 D8 -1.04718 0.00000 0.00000 0.00001 0.00000 -1.04718 D9 1.04722 0.00000 -0.00001 0.00001 0.00000 1.04722 D10 1.04716 0.00000 0.00000 -0.00002 -0.00001 1.04715 D11 3.14156 0.00000 0.00000 -0.00001 -0.00002 3.14155 D12 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D13 -1.04723 0.00000 0.00000 -0.00002 -0.00001 -1.04724 D14 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D15 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D16 3.14155 0.00000 0.00001 -0.00002 -0.00001 3.14154 D17 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D18 1.04717 0.00000 0.00000 0.00000 0.00000 1.04716 D19 1.04716 0.00000 0.00001 -0.00001 0.00000 1.04716 D20 3.14159 0.00000 0.00001 0.00000 0.00000 3.14159 D21 -1.04722 0.00000 0.00001 -0.00001 0.00000 -1.04722 D22 3.14155 0.00000 0.00001 -0.00001 0.00000 3.14155 D23 -1.04721 0.00000 0.00001 0.00000 0.00000 -1.04721 D24 1.04717 0.00000 0.00001 -0.00001 0.00000 1.04717 D25 -1.04723 0.00000 0.00001 -0.00001 0.00000 -1.04723 D26 1.04719 0.00000 0.00001 0.00000 0.00000 1.04719 D27 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D28 1.04710 0.00000 0.00001 0.00000 0.00001 1.04711 D29 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D30 -1.04732 0.00000 0.00001 0.00000 0.00001 -1.04731 D31 -1.04728 0.00000 0.00001 0.00000 0.00001 -1.04728 D32 1.04712 0.00000 0.00001 0.00000 0.00000 1.04712 D33 3.14149 0.00000 0.00001 -0.00001 0.00001 3.14149 D34 3.14149 0.00000 0.00001 0.00000 0.00001 3.14150 D35 -1.04729 0.00000 0.00001 0.00000 0.00001 -1.04729 D36 1.04707 0.00000 0.00002 -0.00001 0.00001 1.04708 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.581087D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195121 0.073168 0.000002 2 6 0 0.308039 0.784719 -1.232422 3 1 0 -0.060588 1.810627 -1.222941 4 1 0 1.398145 0.779270 -1.222776 5 1 0 -0.060455 0.263406 -2.116110 6 6 0 0.307876 0.784806 1.232440 7 1 0 -0.060755 1.810709 1.222770 8 1 0 -0.060737 0.263607 2.116145 9 1 0 1.397985 0.779364 1.222992 10 6 0 -1.704547 0.073031 -0.000116 11 1 0 -2.057390 -0.442726 -0.893402 12 1 0 -2.057549 -0.442692 0.893127 13 1 0 -2.057577 1.104446 -0.000159 14 6 0 0.308149 -1.349891 0.000092 15 1 0 1.398260 -1.338762 0.000081 16 1 0 -0.060391 -1.854522 0.893393 17 1 0 -0.060414 -1.854660 -0.893118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509419 0.000000 3 H 2.128956 1.090166 0.000000 4 H 2.128912 1.090162 1.786504 0.000000 5 H 2.128909 1.090165 1.786517 1.786526 0.000000 6 C 1.509417 2.464862 2.686442 2.686411 3.408858 7 H 2.128912 2.686379 2.445711 3.028688 3.679982 8 H 2.128940 3.408878 3.680049 3.680032 4.232254 9 H 2.128945 2.686460 3.028783 2.445768 3.680062 10 C 1.509426 2.464870 2.686474 3.408867 2.686394 11 H 2.128935 2.686413 3.028764 3.680012 2.445687 12 H 2.128948 3.408886 3.680087 4.232264 3.680008 13 H 2.128914 2.686417 2.445782 3.680020 3.028711 14 C 1.509429 2.464883 3.408907 2.686415 2.686430 15 H 2.128946 2.686414 3.680037 2.445699 3.028706 16 H 2.128917 3.408874 4.232279 3.679995 3.680044 17 H 2.128927 2.686486 3.680097 3.028805 2.445795 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090164 1.786517 0.000000 9 H 1.090163 1.786503 1.786504 0.000000 10 C 2.464887 2.686453 2.686446 3.408901 0.000000 11 H 3.408889 3.680042 3.680068 4.232286 1.090166 12 H 2.686470 3.028806 2.445790 3.680074 1.090166 13 H 2.686418 2.445743 3.028716 3.680039 1.090160 14 C 2.464876 3.408874 2.686472 2.686439 2.464884 15 H 2.686482 3.680063 3.028858 2.445807 3.408896 16 H 2.686377 3.680001 2.445729 3.028671 2.686460 17 H 3.408873 4.232247 3.680043 3.680072 2.686377 11 12 13 14 15 11 H 0.000000 12 H 1.786529 0.000000 13 H 1.786512 1.786504 0.000000 14 C 2.686458 2.686456 3.408875 0.000000 15 H 3.680043 3.680094 4.232267 1.090168 0.000000 16 H 3.028830 2.445793 3.680038 1.090165 1.786527 17 H 2.445705 3.028675 3.679993 1.090163 1.786529 16 17 16 H 0.000000 17 H 1.786511 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 7 0 0.000001 -0.000001 0.000002 2 6 0 0.079237 0.928893 -1.187104 3 1 0 0.037700 1.958999 -0.832675 4 1 0 1.018313 0.751834 -1.711737 5 1 0 -0.762713 0.727462 -1.849679 6 6 0 1.160776 0.267969 0.926896 7 1 0 1.110830 1.303207 1.264903 8 1 0 1.094339 -0.407319 1.780143 9 1 0 2.091477 0.096037 0.385888 10 6 0 -1.296520 0.234312 0.736547 11 1 0 -2.127771 0.038307 0.059003 12 1 0 -1.343916 -0.440752 1.591243 13 1 0 -1.327385 1.269787 1.076089 14 6 0 0.056505 -1.431182 -0.476345 15 1 0 0.995726 -1.589891 -1.006573 16 1 0 -0.001282 -2.093302 0.387783 17 1 0 -0.785313 -1.614320 -1.144370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174686 4.6174597 4.6174117 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 213.0902795508 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= 0.995178 0.051446 -0.019975 0.081084 Ang= 11.26 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273723 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -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 7 -0.000009771 -0.000012549 -0.000007656 2 6 0.000008184 0.000003270 0.000000589 3 1 0.000000246 -0.000001158 0.000003114 4 1 -0.000000710 -0.000000226 -0.000000700 5 1 0.000000035 0.000000099 -0.000001863 6 6 -0.000004236 0.000005112 0.000005571 7 1 0.000000348 0.000002352 0.000003083 8 1 -0.000003146 0.000001967 0.000001275 9 1 0.000003409 -0.000005435 -0.000000470 10 6 -0.000000900 0.000000581 0.000000504 11 1 0.000000784 0.000002872 0.000001728 12 1 0.000006459 -0.000000884 -0.000001926 13 1 0.000002602 0.000000488 -0.000002262 14 6 -0.000002153 0.000005116 0.000000066 15 1 -0.000004046 0.000000199 0.000001148 16 1 0.000000782 -0.000001526 -0.000002250 17 1 0.000002111 -0.000000277 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012549 RMS 0.000003665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009674 RMS 0.000002672 Search for a local minimum. Step number 28 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 19 20 21 22 23 24 25 26 27 28 DE= -4.81D-07 DEPred=-1.58D-10 R= 3.04D+03 Trust test= 3.04D+03 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 ITU= 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00289 0.00561 0.01620 0.02430 0.05792 Eigenvalues --- 0.06179 0.06557 0.06664 0.06822 0.07171 Eigenvalues --- 0.07816 0.09001 0.10524 0.11707 0.11791 Eigenvalues --- 0.14201 0.16869 0.18204 0.20615 0.21341 Eigenvalues --- 0.22842 0.25339 0.25954 0.29521 0.31553 Eigenvalues --- 0.32736 0.34651 0.36581 0.37103 0.37700 Eigenvalues --- 0.38131 0.39130 0.40111 0.42306 0.46400 Eigenvalues --- 0.47933 0.49733 0.52208 0.58363 0.70290 Eigenvalues --- 0.87428 1.16954 1.29932 1.62237 2.95167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.31185 -0.00130 0.22350 0.36271 0.10324 Iteration 1 RMS(Cart)= 0.00001362 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 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85239 R2 2.85238 0.00001 0.00000 0.00000 0.00001 2.85239 R3 2.85240 -0.00001 -0.00001 0.00000 -0.00001 2.85240 R4 2.85241 0.00000 -0.00001 0.00000 -0.00001 2.85240 R5 2.06012 0.00000 0.00000 0.00000 -0.00001 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 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 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R12 2.06012 0.00000 0.00000 0.00000 -0.00001 2.06011 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R14 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R15 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91065 0.00000 -0.00001 -0.00001 -0.00001 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90054 0.00000 -0.00001 -0.00001 -0.00002 1.90052 A8 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A9 1.90048 0.00000 0.00001 0.00000 0.00002 1.90050 A10 1.92064 0.00000 0.00000 0.00000 0.00001 1.92064 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A13 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A14 1.90053 0.00000 -0.00001 0.00001 -0.00001 1.90052 A15 1.90053 -0.00001 -0.00001 0.00000 -0.00002 1.90051 A16 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A17 1.92063 0.00000 0.00001 0.00000 0.00001 1.92065 A18 1.92064 0.00000 0.00001 0.00000 0.00001 1.92064 A19 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A20 1.90052 -0.00001 -0.00001 0.00000 -0.00002 1.90051 A21 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A22 1.92067 0.00000 0.00000 -0.00001 0.00000 1.92066 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92064 0.00001 0.00001 0.00000 0.00001 1.92065 A25 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90051 A26 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A27 1.90049 0.00000 0.00000 0.00000 0.00001 1.90050 A28 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92066 A29 1.92067 0.00000 -0.00001 -0.00001 -0.00001 1.92066 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -1.04717 0.00000 -0.00001 -0.00001 -0.00002 -1.04719 D2 1.04721 0.00000 -0.00001 -0.00001 -0.00002 1.04720 D3 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D4 1.04723 0.00000 -0.00001 -0.00002 -0.00003 1.04720 D5 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D6 -1.04717 0.00000 -0.00002 -0.00001 -0.00002 -1.04720 D7 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D8 -1.04718 0.00000 -0.00001 -0.00001 -0.00002 -1.04720 D9 1.04722 0.00000 -0.00001 0.00000 -0.00002 1.04720 D10 1.04715 0.00000 0.00002 0.00000 0.00002 1.04717 D11 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D12 -1.04723 0.00000 0.00000 0.00000 0.00001 -1.04723 D13 -1.04724 0.00000 0.00001 0.00001 0.00002 -1.04722 D14 1.04716 0.00000 0.00001 0.00000 0.00001 1.04717 D15 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D16 3.14154 0.00000 0.00002 0.00001 0.00002 3.14156 D17 -1.04724 0.00000 0.00001 0.00000 0.00002 -1.04723 D18 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D19 1.04716 0.00000 0.00001 0.00000 0.00001 1.04717 D20 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D21 -1.04722 0.00000 0.00001 -0.00001 0.00000 -1.04721 D22 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D23 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D24 1.04717 0.00000 0.00001 -0.00001 0.00000 1.04717 D25 -1.04723 0.00000 0.00001 -0.00001 0.00001 -1.04723 D26 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04719 D27 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D28 1.04711 0.00000 0.00000 0.00001 0.00000 1.04712 D29 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D30 -1.04731 0.00000 0.00001 0.00001 0.00002 -1.04729 D31 -1.04728 0.00000 0.00000 0.00000 0.00000 -1.04728 D32 1.04712 0.00000 0.00000 0.00000 0.00000 1.04712 D33 3.14149 0.00000 0.00001 0.00001 0.00001 3.14151 D34 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D35 -1.04729 0.00000 0.00001 0.00000 0.00001 -1.04728 D36 1.04708 0.00000 0.00001 0.00002 0.00003 1.04711 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.945142D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195121 0.073166 0.000000 2 6 0 0.308045 0.784713 -1.232428 3 1 0 -0.060607 1.810609 -1.222942 4 1 0 1.398150 0.779284 -1.222779 5 1 0 -0.060429 0.263401 -2.116124 6 6 0 0.307872 0.784808 1.232441 7 1 0 -0.060770 1.810706 1.222786 8 1 0 -0.060738 0.263600 2.116141 9 1 0 1.397980 0.779362 1.222977 10 6 0 -1.704544 0.073040 -0.000111 11 1 0 -2.057393 -0.442722 -0.893387 12 1 0 -2.057528 -0.442685 0.893133 13 1 0 -2.057577 1.104455 -0.000156 14 6 0 0.308140 -1.349889 0.000094 15 1 0 1.398247 -1.338760 0.000089 16 1 0 -0.060397 -1.854528 0.893388 17 1 0 -0.060404 -1.854659 -0.893122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509421 0.000000 3 H 2.128941 1.090163 0.000000 4 H 2.128920 1.090161 1.786505 0.000000 5 H 2.128922 1.090164 1.786512 1.786520 0.000000 6 C 1.509420 2.464868 2.686438 2.686418 3.408870 7 H 2.128920 2.686403 2.445728 3.028706 3.680009 8 H 2.128938 3.408881 3.680043 3.680036 4.232265 9 H 2.128933 2.686447 3.028773 2.445756 3.680050 10 C 1.509423 2.464872 2.686445 3.408871 2.686422 11 H 2.128928 2.686418 3.028739 3.680023 2.445723 12 H 2.128931 3.408878 3.680054 4.232257 3.680026 13 H 2.128920 2.686428 2.445761 3.680025 3.028744 14 C 1.509423 2.464880 3.408891 2.686432 2.686433 15 H 2.128933 2.686406 3.680025 2.445714 3.028698 16 H 2.128919 3.408876 4.232267 3.680012 3.680052 17 H 2.128925 2.686478 3.680077 3.028813 2.445794 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 H 1.090164 1.786511 0.000000 9 H 1.090162 1.786510 1.786507 0.000000 10 C 2.464876 2.686438 2.686435 3.408883 0.000000 11 H 3.408878 3.680031 3.680052 4.232267 1.090163 12 H 2.686444 3.028776 2.445763 3.680044 1.090163 13 H 2.686413 2.445734 3.028715 3.680028 1.090160 14 C 2.464875 3.408875 2.686461 2.686429 2.464878 15 H 2.686475 3.680061 3.028839 2.445791 3.408884 16 H 2.686386 3.680005 2.445729 3.028674 2.686462 17 H 3.408875 4.232253 3.680039 3.680058 2.686390 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 H 1.786510 1.786507 0.000000 14 C 2.686449 2.686433 3.408874 0.000000 15 H 3.680032 3.680062 4.232259 1.090164 0.000000 16 H 3.028820 2.445778 3.680044 1.090163 1.786517 17 H 2.445717 3.028677 3.680006 1.090162 1.786517 16 17 16 H 0.000000 17 H 1.786511 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 7 0 -0.000003 0.000000 -0.000001 2 6 0 0.955453 0.023770 -1.168286 3 1 0 1.976172 0.072752 -0.788562 4 1 0 0.818239 -0.884740 -1.754998 5 1 0 0.742209 0.899973 -1.780865 6 6 0 0.283983 -1.209156 0.857695 7 1 0 1.309918 -1.150608 1.221682 8 1 0 -0.410692 -1.217002 1.697826 9 1 0 0.151959 -2.108104 0.255269 10 6 0 0.179086 1.253228 0.822011 11 1 0 -0.028104 2.119887 0.193973 12 1 0 -0.514810 1.226286 1.662390 13 1 0 1.205816 1.292653 1.186316 14 6 0 -1.418525 -0.067842 -0.511421 15 1 0 -1.537300 -0.975598 -1.103307 16 1 0 -2.100002 -0.084623 0.339320 17 1 0 -1.613372 0.809114 -1.129027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174646 4.6174576 4.6174416 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 213.0904891463 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= 0.717217 -0.030152 -0.014713 0.696042 Ang= -88.35 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271981 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -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 7 0.000011124 0.000005393 0.000001442 2 6 -0.000009009 -0.000005553 0.000008006 3 1 -0.000003771 -0.000000648 0.000002132 4 1 0.000004950 -0.000000400 -0.000004375 5 1 0.000001918 0.000001494 -0.000006748 6 6 -0.000000819 0.000003234 -0.000006394 7 1 -0.000000475 0.000000764 -0.000000169 8 1 -0.000000700 -0.000000513 0.000004174 9 1 0.000000536 -0.000003332 -0.000002328 10 6 0.000006884 -0.000004762 0.000000751 11 1 -0.000002507 0.000001173 0.000000282 12 1 -0.000004565 -0.000000403 0.000002046 13 1 -0.000003286 0.000002841 0.000000557 14 6 -0.000001701 0.000000898 0.000003382 15 1 0.000000222 0.000001547 -0.000001152 16 1 0.000000946 -0.000001504 -0.000001474 17 1 0.000000252 -0.000000228 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011124 RMS 0.000003653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009511 RMS 0.000002411 Search for a local minimum. Step number 29 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 19 20 21 22 23 24 25 26 27 28 29 DE= 1.74D-06 DEPred=-3.95D-10 R=-4.41D+03 Trust test=-4.41D+03 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 ITU= -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00302 0.00438 0.01123 0.02213 0.03285 Eigenvalues --- 0.05423 0.06068 0.06590 0.06714 0.07233 Eigenvalues --- 0.07575 0.08298 0.09402 0.11226 0.11662 Eigenvalues --- 0.12630 0.15642 0.17385 0.18251 0.20565 Eigenvalues --- 0.22380 0.23638 0.26084 0.28429 0.29969 Eigenvalues --- 0.32268 0.34075 0.35620 0.36211 0.36963 Eigenvalues --- 0.37380 0.37624 0.39562 0.42288 0.45561 Eigenvalues --- 0.47229 0.48398 0.56086 0.58133 0.61049 Eigenvalues --- 0.81610 1.12790 1.15107 1.33773 4.15736 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: -0.59552 0.31756 -0.10455 0.63166 0.75085 Iteration 1 RMS(Cart)= 0.00002032 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 2.85239 0.00000 0.00001 -0.00003 -0.00002 2.85237 R2 2.85239 0.00000 -0.00001 0.00001 0.00000 2.85239 R3 2.85240 0.00000 0.00000 0.00001 0.00001 2.85240 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06011 0.00000 0.00001 -0.00001 -0.00001 2.06011 R6 2.06011 0.00001 0.00000 -0.00001 -0.00001 2.06010 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 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 0.00001 -0.00001 0.00000 2.06011 R12 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R13 2.06010 0.00000 0.00000 -0.00001 -0.00001 2.06010 R14 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 R15 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 R16 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A3 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A4 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91064 A7 1.90052 -0.00001 0.00001 -0.00003 -0.00002 1.90050 A8 1.90050 0.00000 0.00000 0.00001 0.00001 1.90050 A9 1.90050 0.00001 0.00000 0.00000 0.00000 1.90050 A10 1.92064 0.00000 0.00000 -0.00001 -0.00001 1.92064 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.92066 -0.00001 -0.00001 0.00003 0.00002 1.92068 A13 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90048 A14 1.90052 0.00000 -0.00002 0.00004 0.00002 1.90054 A15 1.90051 -0.00001 0.00000 0.00000 0.00000 1.90051 A16 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A17 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A18 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A19 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A20 1.90051 0.00001 0.00000 0.00000 0.00000 1.90051 A21 1.90049 0.00000 0.00000 0.00001 0.00001 1.90051 A22 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A25 1.90051 0.00000 0.00001 -0.00002 -0.00001 1.90050 A26 1.90049 0.00000 0.00000 0.00002 0.00002 1.90051 A27 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A28 1.92066 0.00000 0.00001 -0.00002 -0.00002 1.92064 A29 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A30 1.92065 0.00000 -0.00001 0.00002 0.00001 1.92067 D1 -1.04719 0.00000 0.00001 0.00000 0.00001 -1.04718 D2 1.04720 0.00000 0.00001 -0.00002 -0.00001 1.04719 D3 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D4 1.04720 0.00000 0.00002 -0.00003 -0.00001 1.04719 D5 3.14159 0.00000 0.00002 -0.00004 -0.00002 3.14157 D6 -1.04720 0.00000 0.00001 0.00000 0.00001 -1.04719 D7 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D8 -1.04720 0.00000 0.00001 -0.00003 -0.00002 -1.04722 D9 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D10 1.04717 0.00000 0.00001 -0.00005 -0.00004 1.04713 D11 3.14156 0.00000 0.00001 -0.00005 -0.00004 3.14152 D12 -1.04723 0.00000 0.00000 -0.00003 -0.00003 -1.04726 D13 -1.04722 0.00000 0.00000 -0.00003 -0.00003 -1.04725 D14 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04714 D15 3.14157 0.00000 -0.00001 -0.00001 -0.00002 3.14155 D16 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D17 -1.04723 0.00000 0.00000 -0.00004 -0.00003 -1.04726 D18 1.04717 0.00000 -0.00001 -0.00001 -0.00002 1.04715 D19 1.04717 0.00000 0.00001 -0.00003 -0.00002 1.04716 D20 3.14159 0.00000 0.00001 -0.00003 -0.00002 3.14157 D21 -1.04721 0.00000 0.00001 -0.00004 -0.00003 -1.04725 D22 3.14156 0.00000 0.00001 -0.00004 -0.00003 3.14154 D23 -1.04721 0.00000 0.00002 -0.00004 -0.00002 -1.04723 D24 1.04717 0.00000 0.00001 -0.00005 -0.00004 1.04713 D25 -1.04723 0.00000 0.00002 -0.00004 -0.00002 -1.04725 D26 1.04719 0.00000 0.00002 -0.00004 -0.00002 1.04716 D27 3.14157 0.00000 0.00002 -0.00006 -0.00004 3.14153 D28 1.04712 0.00000 -0.00001 0.00001 0.00000 1.04712 D29 3.14151 0.00000 0.00000 -0.00001 -0.00002 3.14150 D30 -1.04729 0.00000 -0.00002 0.00003 0.00001 -1.04728 D31 -1.04728 0.00000 -0.00001 0.00000 -0.00001 -1.04728 D32 1.04712 0.00000 0.00000 -0.00002 -0.00002 1.04710 D33 3.14151 0.00000 -0.00002 0.00002 0.00000 3.14151 D34 3.14151 0.00000 -0.00002 0.00002 0.00000 3.14151 D35 -1.04728 0.00000 -0.00001 -0.00001 -0.00002 -1.04729 D36 1.04711 0.00000 -0.00002 0.00003 0.00001 1.04711 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.589141D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195115 0.073160 -0.000006 2 6 0 0.308045 0.784703 -1.232424 3 1 0 -0.060618 1.810592 -1.222916 4 1 0 1.398147 0.779294 -1.222775 5 1 0 -0.060439 0.263401 -2.116122 6 6 0 0.307870 0.784807 1.232437 7 1 0 -0.060751 1.810710 1.222748 8 1 0 -0.060762 0.263639 2.116151 9 1 0 1.397978 0.779340 1.222988 10 6 0 -1.704543 0.073045 -0.000117 11 1 0 -2.057404 -0.442694 -0.893400 12 1 0 -2.057528 -0.442693 0.893116 13 1 0 -2.057579 1.104454 -0.000127 14 6 0 0.308144 -1.349898 0.000093 15 1 0 1.398248 -1.338757 0.000088 16 1 0 -0.060370 -1.854542 0.893389 17 1 0 -0.060396 -1.854661 -0.893123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509410 0.000000 3 H 2.128913 1.090161 0.000000 4 H 2.128914 1.090158 1.786497 0.000000 5 H 2.128914 1.090164 1.786510 1.786530 0.000000 6 C 1.509420 2.464861 2.686406 2.686410 3.408865 7 H 2.128911 2.686368 2.445665 3.028661 3.679976 8 H 2.128955 3.408883 3.680004 3.680046 4.232272 9 H 2.128931 2.686453 3.028767 2.445763 3.680058 10 C 1.509427 2.464863 2.686410 3.408865 2.686408 11 H 2.128939 2.686409 3.028702 3.680024 2.445708 12 H 2.128932 3.408865 3.680019 4.232249 3.680006 13 H 2.128929 2.686443 2.445751 3.680032 3.028757 14 C 1.509425 2.464878 3.408876 2.686442 2.686438 15 H 2.128924 2.686394 3.680004 2.445717 3.028699 16 H 2.128930 3.408875 4.232252 3.680015 3.680059 17 H 2.128920 2.686469 3.680060 3.028817 2.445794 6 7 8 9 10 6 C 0.000000 7 H 1.090162 0.000000 8 H 1.090163 1.786504 0.000000 9 H 1.090163 1.786509 1.786508 0.000000 10 C 2.464873 2.686435 2.686434 3.408882 0.000000 11 H 3.408880 3.680019 3.680065 4.232273 1.090162 12 H 2.686448 3.028796 2.445771 3.680041 1.090160 13 H 2.686398 2.445719 3.028676 3.680025 1.090156 14 C 2.464880 3.408872 2.686502 2.686422 2.464888 15 H 2.686472 3.680043 3.028878 2.445776 3.408884 16 H 2.686394 3.680020 2.445778 3.028654 2.686493 17 H 3.408872 4.232240 3.680070 3.680046 2.686396 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 H 1.786507 1.786490 0.000000 14 C 2.686479 2.686432 3.408884 0.000000 15 H 3.680052 3.680057 4.232259 1.090161 0.000000 16 H 3.028873 2.445804 3.680064 1.090159 1.786502 17 H 2.445750 3.028670 3.680019 1.090157 1.786512 16 17 16 H 0.000000 17 H 1.786512 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 7 0 -0.000008 0.000002 -0.000004 2 6 0 0.359719 -0.046614 -1.465181 3 1 0 1.380962 -0.414415 -1.566353 4 1 0 -0.331193 -0.716703 -1.977103 5 1 0 0.281768 0.958564 -1.879907 6 6 0 0.103724 -1.386346 0.587896 7 1 0 1.126947 -1.743747 0.470711 8 1 0 -0.157727 -1.341835 1.645307 9 1 0 -0.585251 -2.046026 0.060079 10 6 0 0.949439 0.925013 0.721991 11 1 0 0.866942 1.922637 0.290259 12 1 0 0.681340 0.951648 1.778335 13 1 0 1.966095 0.549644 0.603879 14 6 0 -1.412888 0.507954 0.155294 15 1 0 -2.090048 -0.166382 -0.369277 16 1 0 -1.662679 0.537706 1.216032 17 1 0 -1.477074 1.508852 -0.271937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174882 4.6174602 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 213.0906737905 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= 0.956423 -0.067341 -0.214743 0.186028 Ang= -33.95 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271783 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -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 7 -0.000001913 -0.000015267 -0.000008473 2 6 -0.000004076 0.000005343 0.000005218 3 1 0.000000048 -0.000001172 -0.000002299 4 1 0.000004904 -0.000002831 -0.000002662 5 1 0.000002397 0.000000566 -0.000001924 6 6 -0.000001959 0.000002052 -0.000002213 7 1 -0.000000571 0.000004381 0.000004903 8 1 -0.000001638 0.000004439 0.000002487 9 1 0.000001816 -0.000000018 -0.000001203 10 6 0.000002536 -0.000002505 -0.000000505 11 1 0.000000324 -0.000002916 0.000000191 12 1 -0.000000159 -0.000001510 0.000001919 13 1 -0.000000813 0.000005354 -0.000000739 14 6 0.000002172 0.000010597 0.000004234 15 1 0.000001587 0.000000430 -0.000000744 16 1 -0.000001960 -0.000000168 0.000001565 17 1 -0.000002695 -0.000006775 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015267 RMS 0.000003915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008197 RMS 0.000002386 Search for a local minimum. Step number 30 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 19 20 21 22 23 24 25 26 27 28 29 30 DE= 1.99D-07 DEPred=-4.59D-10 R=-4.33D+02 Trust test=-4.33D+02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 ITU= -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00361 0.00637 0.01731 0.02412 0.03064 Eigenvalues --- 0.04524 0.05516 0.06472 0.06697 0.07263 Eigenvalues --- 0.07578 0.08101 0.09023 0.11112 0.12043 Eigenvalues --- 0.14569 0.16614 0.17438 0.19584 0.22208 Eigenvalues --- 0.22436 0.23547 0.27547 0.28884 0.31568 Eigenvalues --- 0.33369 0.34330 0.35001 0.35987 0.36569 Eigenvalues --- 0.38385 0.38684 0.40190 0.41853 0.44830 Eigenvalues --- 0.47121 0.49249 0.56268 0.63725 0.72333 Eigenvalues --- 0.84346 0.95226 1.15361 1.30248 1.81891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.39677 0.05568 0.05513 0.01613 0.47630 Iteration 1 RMS(Cart)= 0.00001494 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 2.85237 0.00000 0.00001 -0.00001 0.00001 2.85238 R2 2.85239 0.00001 0.00000 0.00000 0.00000 2.85239 R3 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85240 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R6 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 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 0.00001 0.00000 0.00000 2.06011 R12 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R13 2.06010 0.00001 0.00001 0.00000 0.00001 2.06010 R14 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06011 R15 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R16 2.06010 0.00000 0.00001 0.00000 0.00001 2.06010 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A3 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A4 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A7 1.90050 0.00000 0.00002 0.00001 0.00003 1.90053 A8 1.90050 0.00000 0.00000 0.00001 0.00000 1.90051 A9 1.90050 0.00000 0.00000 0.00001 0.00000 1.90050 A10 1.92064 0.00000 0.00000 -0.00001 0.00000 1.92063 A11 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A12 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A13 1.90048 0.00001 0.00001 0.00000 0.00001 1.90050 A14 1.90054 0.00000 -0.00002 0.00003 0.00001 1.90055 A15 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A16 1.92064 -0.00001 0.00000 -0.00002 -0.00001 1.92063 A17 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A18 1.92064 0.00000 0.00000 -0.00001 -0.00001 1.92064 A19 1.90051 0.00000 0.00000 0.00000 -0.00001 1.90051 A20 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A21 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A22 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92066 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A25 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A26 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A27 1.90049 0.00001 0.00000 0.00001 0.00001 1.90050 A28 1.92064 0.00000 0.00001 0.00000 0.00001 1.92066 A29 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92066 A30 1.92067 0.00000 -0.00001 -0.00001 -0.00002 1.92065 D1 -1.04718 0.00000 0.00000 0.00002 0.00002 -1.04717 D2 1.04719 0.00000 0.00001 0.00002 0.00003 1.04722 D3 -3.14157 0.00000 -0.00001 0.00002 0.00001 -3.14156 D4 1.04719 0.00000 0.00001 0.00001 0.00002 1.04721 D5 3.14157 0.00000 0.00003 0.00001 0.00003 -3.14159 D6 -1.04719 0.00000 0.00001 0.00001 0.00001 -1.04718 D7 -3.14159 0.00000 0.00001 0.00001 0.00001 -3.14157 D8 -1.04722 0.00000 0.00002 0.00001 0.00003 -1.04719 D9 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D10 1.04713 0.00000 0.00003 -0.00003 0.00000 1.04712 D11 3.14152 0.00000 0.00004 -0.00004 0.00000 3.14151 D12 -1.04726 0.00000 0.00003 -0.00003 -0.00001 -1.04726 D13 -1.04725 0.00000 0.00002 -0.00003 0.00000 -1.04725 D14 1.04714 0.00000 0.00003 -0.00003 -0.00001 1.04714 D15 3.14155 0.00000 0.00002 -0.00002 -0.00001 3.14154 D16 3.14153 0.00000 0.00003 -0.00001 0.00001 3.14154 D17 -1.04726 0.00000 0.00003 -0.00002 0.00001 -1.04725 D18 1.04715 0.00000 0.00002 -0.00001 0.00001 1.04716 D19 1.04716 0.00000 0.00002 -0.00001 0.00001 1.04716 D20 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D21 -1.04725 0.00000 0.00002 0.00000 0.00002 -1.04723 D22 3.14154 0.00000 0.00002 -0.00001 0.00001 3.14155 D23 -1.04723 0.00000 0.00002 -0.00002 0.00000 -1.04723 D24 1.04713 0.00000 0.00003 -0.00001 0.00002 1.04716 D25 -1.04725 0.00000 0.00002 -0.00002 0.00000 -1.04725 D26 1.04716 0.00000 0.00002 -0.00003 -0.00001 1.04716 D27 3.14153 0.00000 0.00003 -0.00001 0.00001 3.14155 D28 1.04712 0.00000 -0.00001 0.00001 0.00000 1.04712 D29 3.14150 0.00000 0.00001 0.00001 0.00002 3.14152 D30 -1.04728 0.00000 -0.00001 0.00001 0.00000 -1.04728 D31 -1.04728 0.00000 0.00000 0.00000 0.00000 -1.04729 D32 1.04710 0.00000 0.00001 0.00000 0.00001 1.04711 D33 3.14151 0.00000 -0.00001 0.00000 -0.00001 3.14150 D34 3.14151 0.00000 -0.00001 0.00001 0.00000 3.14151 D35 -1.04729 0.00000 0.00000 0.00002 0.00002 -1.04727 D36 1.04711 0.00000 -0.00001 0.00001 0.00000 1.04711 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.078955D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195114 0.073162 -0.000005 2 6 0 0.308041 0.784715 -1.232426 3 1 0 -0.060600 1.810614 -1.222932 4 1 0 1.398147 0.779286 -1.222799 5 1 0 -0.060450 0.263421 -2.116129 6 6 0 0.307870 0.784807 1.232440 7 1 0 -0.060750 1.810712 1.222768 8 1 0 -0.060755 0.263640 2.116158 9 1 0 1.397979 0.779343 1.222994 10 6 0 -1.704539 0.073035 -0.000114 11 1 0 -2.057391 -0.442714 -0.893396 12 1 0 -2.057531 -0.442708 0.893119 13 1 0 -2.057575 1.104448 -0.000142 14 6 0 0.308142 -1.349894 0.000097 15 1 0 1.398246 -1.338765 0.000093 16 1 0 -0.060395 -1.854534 0.893391 17 1 0 -0.060399 -1.854669 -0.893116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509415 0.000000 3 H 2.128939 1.090163 0.000000 4 H 2.128923 1.090162 1.786500 0.000000 5 H 2.128923 1.090167 1.786507 1.786522 0.000000 6 C 1.509421 2.464866 2.686429 2.686435 3.408874 7 H 2.128921 2.686384 2.445700 3.028699 3.679993 8 H 2.128963 3.408893 3.680034 3.680071 4.232288 9 H 2.128934 2.686463 3.028783 2.445793 3.680072 10 C 1.509426 2.464865 2.686448 3.408873 2.686410 11 H 2.128932 2.686408 3.028738 3.680018 2.445706 12 H 2.128941 3.408876 3.680062 4.232267 3.680017 13 H 2.128923 2.686428 2.445770 3.680032 3.028736 14 C 1.509422 2.464888 3.408898 2.686447 2.686459 15 H 2.128928 2.686414 3.680029 2.445732 3.028728 16 H 2.128924 3.408882 4.232272 3.680029 3.680074 17 H 2.128926 2.686489 3.680092 3.028822 2.445826 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 H 1.090164 1.786498 0.000000 9 H 1.090164 1.786508 1.786505 0.000000 10 C 2.464873 2.686449 2.686441 3.408883 0.000000 11 H 3.408878 3.680035 3.680069 4.232270 1.090163 12 H 2.686457 3.028812 2.445785 3.680051 1.090164 13 H 2.686403 2.445737 3.028692 3.680029 1.090160 14 C 2.464877 3.408876 2.686502 2.686423 2.464876 15 H 2.686477 3.680056 3.028881 2.445786 3.408879 16 H 2.686390 3.680016 2.445776 3.028663 2.686463 17 H 3.408877 4.232254 3.680076 3.680054 2.686390 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 H 1.786510 1.786507 0.000000 14 C 2.686457 2.686426 3.408873 0.000000 15 H 3.680035 3.680056 4.232256 1.090161 0.000000 16 H 3.028834 2.445773 3.680042 1.090162 1.786514 17 H 2.445729 3.028664 3.680012 1.090160 1.786511 16 17 16 H 0.000000 17 H 1.786506 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 7 0 -0.000003 0.000000 -0.000009 2 6 0 1.034704 0.387445 -1.028406 3 1 0 2.019852 0.369933 -0.561896 4 1 0 0.998445 -0.326135 -1.851779 5 1 0 0.811693 1.390344 -1.392993 6 6 0 0.296637 -1.387837 0.514059 7 1 0 1.287530 -1.391560 0.968561 8 1 0 -0.455542 -1.657903 1.255510 9 1 0 0.266056 -2.087672 -0.321257 10 6 0 0.038952 0.980405 1.147011 11 1 0 -0.176306 1.978695 0.765519 12 1 0 -0.711307 0.692011 1.883487 13 1 0 1.031808 0.958272 1.596673 14 6 0 -1.370298 0.019990 -0.632661 15 1 0 -1.387881 -0.690687 -1.459147 16 1 0 -2.109584 -0.261058 0.117620 17 1 0 -1.574704 1.025745 -1.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174739 4.6174528 4.6174262 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 213.0904174703 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= 0.941703 -0.065329 0.279002 -0.176310 Ang= -39.32 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273570 A.U. after 4 cycles NFock= 4 Conv=0.26D-08 -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 7 -0.000013162 -0.000006700 0.000016515 2 6 0.000005611 -0.000000475 -0.000008985 3 1 -0.000000956 0.000001713 0.000004236 4 1 0.000001930 -0.000003254 -0.000002712 5 1 0.000000685 -0.000001498 0.000000866 6 6 0.000006560 0.000006934 -0.000001436 7 1 -0.000002887 0.000002390 -0.000000739 8 1 -0.000001972 -0.000005126 -0.000003703 9 1 -0.000000536 -0.000001321 0.000001132 10 6 0.000001650 0.000004596 -0.000002555 11 1 0.000003391 -0.000001986 -0.000001043 12 1 0.000003211 -0.000002443 0.000000638 13 1 -0.000001545 0.000001912 0.000001041 14 6 -0.000003983 0.000003436 0.000001103 15 1 0.000003884 0.000003063 -0.000002331 16 1 -0.000002194 -0.000000541 0.000001926 17 1 0.000000312 -0.000000699 -0.000003954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016515 RMS 0.000004338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010027 RMS 0.000002685 Search for a local minimum. Step number 31 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 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.79D-06 DEPred=-3.08D-10 R= 5.81D+03 TightC=F SS= 1.41D+00 RLast= 1.03D-04 DXNew= 8.4090D-02 3.0940D-04 Trust test= 5.81D+03 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 ITU= -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00462 0.00692 0.01877 0.02265 0.03486 Eigenvalues --- 0.05009 0.06269 0.06633 0.06768 0.07460 Eigenvalues --- 0.07694 0.08712 0.10861 0.11980 0.14102 Eigenvalues --- 0.16260 0.16581 0.17957 0.19990 0.22778 Eigenvalues --- 0.24467 0.26440 0.29030 0.31305 0.32156 Eigenvalues --- 0.34079 0.34747 0.36089 0.37254 0.38041 Eigenvalues --- 0.38833 0.40807 0.41557 0.42693 0.46971 Eigenvalues --- 0.48807 0.49556 0.62177 0.67704 0.76845 Eigenvalues --- 0.98669 1.13016 1.19434 1.38929 1.86470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.42661 0.06844 0.36788 0.14466 -0.00760 Iteration 1 RMS(Cart)= 0.00002120 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 2.85238 0.00001 0.00000 0.00000 0.00001 2.85239 R2 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R3 2.85240 -0.00001 0.00000 -0.00001 -0.00001 2.85239 R4 2.85240 -0.00001 0.00000 -0.00001 -0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06010 0.00000 0.00000 0.00001 0.00001 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 A1 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A2 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91065 A4 1.91063 0.00000 0.00001 -0.00001 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A6 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A7 1.90053 -0.00001 0.00000 0.00000 0.00000 1.90053 A8 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A9 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90052 A10 1.92063 0.00000 0.00000 0.00000 0.00001 1.92064 A11 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A12 1.92066 0.00000 0.00000 -0.00003 -0.00003 1.92064 A13 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A14 1.90055 -0.00001 -0.00002 0.00000 -0.00002 1.90053 A15 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90051 A16 1.92063 0.00000 0.00001 -0.00001 0.00000 1.92063 A17 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A18 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A19 1.90051 -0.00001 0.00000 -0.00001 -0.00002 1.90049 A20 1.90052 -0.00001 0.00000 0.00000 0.00000 1.90051 A21 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A22 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92065 A23 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 A24 1.92065 0.00000 0.00000 0.00002 0.00002 1.92066 A25 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A26 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A27 1.90050 0.00000 0.00000 0.00001 0.00000 1.90051 A28 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A29 1.92066 0.00000 0.00000 -0.00002 -0.00001 1.92064 A30 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 D1 -1.04717 0.00000 -0.00001 0.00002 0.00001 -1.04716 D2 1.04722 0.00000 -0.00001 0.00003 0.00002 1.04724 D3 -3.14156 0.00000 -0.00001 0.00002 0.00000 -3.14156 D4 1.04721 0.00000 0.00000 0.00002 0.00002 1.04723 D5 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D6 -1.04718 0.00000 -0.00001 0.00002 0.00001 -1.04717 D7 -3.14157 0.00000 0.00000 0.00001 0.00000 -3.14157 D8 -1.04719 0.00000 0.00000 0.00002 0.00001 -1.04717 D9 1.04722 0.00000 -0.00001 0.00000 -0.00001 1.04721 D10 1.04712 0.00000 0.00002 0.00000 0.00001 1.04714 D11 3.14151 0.00000 0.00002 -0.00001 0.00001 3.14153 D12 -1.04726 0.00000 0.00002 -0.00002 0.00000 -1.04726 D13 -1.04725 0.00000 0.00001 -0.00001 0.00000 -1.04725 D14 1.04714 0.00000 0.00002 -0.00001 0.00000 1.04714 D15 3.14154 0.00000 0.00001 -0.00002 -0.00001 3.14153 D16 3.14154 0.00000 0.00001 0.00001 0.00002 3.14156 D17 -1.04725 0.00000 0.00001 0.00000 0.00001 -1.04724 D18 1.04716 0.00000 0.00001 -0.00001 0.00000 1.04716 D19 1.04716 0.00000 0.00000 0.00001 0.00002 1.04718 D20 3.14157 0.00000 0.00001 -0.00001 0.00000 3.14157 D21 -1.04723 0.00000 0.00000 0.00002 0.00003 -1.04720 D22 3.14155 0.00000 0.00001 0.00003 0.00003 3.14158 D23 -1.04723 0.00000 0.00001 0.00001 0.00002 -1.04721 D24 1.04716 0.00000 0.00001 0.00004 0.00004 1.04720 D25 -1.04725 0.00000 0.00001 0.00002 0.00003 -1.04722 D26 1.04716 0.00000 0.00001 0.00000 0.00002 1.04717 D27 3.14155 0.00000 0.00001 0.00003 0.00004 3.14159 D28 1.04712 0.00000 0.00000 0.00004 0.00003 1.04715 D29 3.14152 0.00000 0.00000 0.00006 0.00005 3.14157 D30 -1.04728 0.00000 -0.00001 0.00005 0.00004 -1.04724 D31 -1.04729 0.00000 0.00001 0.00002 0.00002 -1.04726 D32 1.04711 0.00000 0.00000 0.00004 0.00004 1.04715 D33 3.14150 0.00000 0.00000 0.00003 0.00003 3.14153 D34 3.14151 0.00000 0.00000 0.00003 0.00003 3.14154 D35 -1.04727 0.00000 0.00000 0.00005 0.00004 -1.04723 D36 1.04711 0.00000 -0.00001 0.00004 0.00003 1.04715 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.153338D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195112 0.073171 0.000000 2 6 0 0.308038 0.784716 -1.232432 3 1 0 -0.060594 1.810620 -1.222940 4 1 0 1.398148 0.779268 -1.222825 5 1 0 -0.060452 0.263426 -2.116140 6 6 0 0.307871 0.784814 1.232447 7 1 0 -0.060755 1.810719 1.222792 8 1 0 -0.060756 0.263626 2.116156 9 1 0 1.397981 0.779345 1.222997 10 6 0 -1.704531 0.073033 -0.000101 11 1 0 -2.057368 -0.442746 -0.893373 12 1 0 -2.057514 -0.442701 0.893141 13 1 0 -2.057587 1.104447 -0.000167 14 6 0 0.308136 -1.349882 0.000097 15 1 0 1.398243 -1.338769 0.000115 16 1 0 -0.060436 -1.854540 0.893370 17 1 0 -0.060383 -1.854648 -0.893136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509419 0.000000 3 H 2.128945 1.090165 0.000000 4 H 2.128932 1.090167 1.786510 0.000000 5 H 2.128938 1.090168 1.786509 1.786511 0.000000 6 C 1.509421 2.464879 2.686442 2.686465 3.408891 7 H 2.128930 2.686413 2.445732 3.028752 3.680025 8 H 2.128952 3.408898 3.680048 3.680093 4.232295 9 H 2.128931 2.686473 3.028792 2.445823 3.680087 10 C 1.509420 2.464866 2.686461 3.408877 2.686422 11 H 2.128917 2.686404 3.028759 3.680007 2.445712 12 H 2.128936 3.408878 3.680075 4.232272 3.680033 13 H 2.128930 2.686426 2.445779 3.680046 3.028730 14 C 1.509417 2.464881 3.408894 2.686437 2.686462 15 H 2.128932 2.686430 3.680043 2.445743 3.028754 16 H 2.128925 3.408883 4.232278 3.680041 3.680073 17 H 2.128927 2.686465 3.680076 3.028782 2.445807 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090167 1.786504 0.000000 9 H 1.090165 1.786518 1.786509 0.000000 10 C 2.464867 2.686451 2.686422 3.408875 0.000000 11 H 3.408867 3.680044 3.680038 4.232254 1.090164 12 H 2.686442 3.028798 2.445752 3.680034 1.090166 13 H 2.686427 2.445769 3.028718 3.680051 1.090167 14 C 2.464877 3.408880 2.686483 2.686421 2.464857 15 H 2.686477 3.680067 3.028857 2.445782 3.408870 16 H 2.686414 3.680034 2.445778 3.028694 2.686425 17 H 3.408882 4.232265 3.680071 3.680050 2.686390 11 12 13 14 15 11 H 0.000000 12 H 1.786515 0.000000 13 H 1.786512 1.786524 0.000000 14 C 2.686409 2.686412 3.408868 0.000000 15 H 3.680004 3.680040 4.232265 1.090164 0.000000 16 H 3.028754 2.445733 3.680031 1.090167 1.786525 17 H 2.445694 3.028682 3.680009 1.090165 1.786510 16 17 16 H 0.000000 17 H 1.786507 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 7 0 0.000002 -0.000002 -0.000008 2 6 0 1.470441 -0.137635 -0.311797 3 1 0 1.899799 -0.898590 0.340168 4 1 0 1.583936 -0.432276 -1.355237 5 1 0 1.959163 0.821417 -0.139065 6 6 0 -0.690018 -1.321755 -0.234943 7 1 0 -0.243877 -2.073515 0.416421 8 1 0 -1.750418 -1.211785 -0.007077 9 1 0 -0.559830 -1.607224 -1.278982 10 6 0 -0.172311 0.408040 1.442960 11 1 0 0.329159 1.362859 1.602037 12 1 0 -1.236731 0.504652 1.657757 13 1 0 0.269779 -0.357130 2.081343 14 6 0 -0.608118 1.051350 -0.896216 15 1 0 -0.478474 0.747497 -1.935120 16 1 0 -1.669165 1.142917 -0.663284 17 1 0 -0.103322 2.001198 -0.718933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174771 4.6174697 4.6174229 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 213.0904324712 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= 0.898298 -0.214108 0.235613 0.302830 Ang= -52.13 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274051 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -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 7 -0.000000163 0.000002382 0.000003501 2 6 0.000006676 0.000000908 -0.000008853 3 1 -0.000001880 -0.000000695 0.000003643 4 1 -0.000006065 -0.000001995 0.000002884 5 1 0.000000295 -0.000002937 0.000003303 6 6 -0.000001094 0.000002738 0.000004094 7 1 0.000000815 0.000000304 -0.000002712 8 1 0.000003793 -0.000002360 -0.000004612 9 1 0.000001613 0.000000116 -0.000001758 10 6 -0.000007841 -0.000001021 -0.000004999 11 1 -0.000002479 0.000001637 0.000000363 12 1 0.000003987 0.000001931 0.000003404 13 1 0.000000570 -0.000001423 0.000002167 14 6 -0.000001016 -0.000004389 0.000001145 15 1 0.000000754 0.000000359 -0.000000067 16 1 0.000001856 0.000001538 -0.000001041 17 1 0.000000179 0.000002906 -0.000000465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008853 RMS 0.000003071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006240 RMS 0.000002162 Search for a local minimum. Step number 32 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -4.80D-07 DEPred=-3.15D-10 R= 1.52D+03 Trust test= 1.52D+03 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 ITU= 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00676 0.01116 0.02012 0.02155 0.05091 Eigenvalues --- 0.06201 0.06320 0.06894 0.07168 0.07665 Eigenvalues --- 0.08034 0.09674 0.12168 0.14344 0.15309 Eigenvalues --- 0.16227 0.18373 0.19038 0.23415 0.23955 Eigenvalues --- 0.25264 0.28074 0.30555 0.30981 0.32583 Eigenvalues --- 0.33969 0.36418 0.36930 0.38003 0.38853 Eigenvalues --- 0.40235 0.40574 0.43335 0.46512 0.50246 Eigenvalues --- 0.50302 0.55258 0.63748 0.72433 0.78924 Eigenvalues --- 0.88014 0.99248 1.18614 1.29339 1.59884 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.38309 -0.02182 0.28211 0.23142 0.12521 Iteration 1 RMS(Cart)= 0.00001849 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 2.85239 0.00000 0.00000 0.00000 0.00000 2.85238 R2 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R3 2.85239 0.00001 0.00001 0.00000 0.00001 2.85240 R4 2.85238 0.00000 0.00001 0.00000 0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 -0.00001 -0.00001 0.00000 -0.00001 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R16 2.06011 0.00000 -0.00001 0.00000 0.00000 2.06011 A1 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91065 0.00000 0.00000 0.00000 -0.00001 1.91064 A4 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A7 1.90053 0.00000 -0.00001 -0.00001 -0.00002 1.90051 A8 1.90051 -0.00001 -0.00001 0.00000 -0.00001 1.90050 A9 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90051 A10 1.92064 0.00000 0.00000 0.00001 0.00000 1.92065 A11 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A12 1.92064 0.00000 0.00002 -0.00001 0.00002 1.92066 A13 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90050 A14 1.90053 0.00000 0.00000 -0.00001 -0.00001 1.90053 A15 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90050 A16 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A17 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A18 1.92064 0.00000 0.00000 0.00000 0.00001 1.92064 A19 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A20 1.90051 -0.00001 0.00000 0.00000 -0.00001 1.90051 A21 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90050 A22 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A23 1.92065 0.00000 0.00000 0.00000 0.00001 1.92065 A24 1.92066 0.00000 -0.00002 0.00000 -0.00002 1.92064 A25 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90051 A26 1.90050 0.00000 0.00000 0.00001 0.00000 1.90050 A27 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90050 A28 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A29 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92065 A30 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 D1 -1.04716 0.00000 -0.00002 0.00000 -0.00002 -1.04718 D2 1.04724 0.00000 -0.00003 0.00000 -0.00003 1.04721 D3 -3.14156 0.00000 -0.00001 0.00000 -0.00002 -3.14157 D4 1.04723 0.00000 -0.00002 -0.00001 -0.00002 1.04721 D5 -3.14156 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D6 -1.04717 0.00000 -0.00001 -0.00001 -0.00002 -1.04719 D7 -3.14157 0.00000 -0.00001 0.00000 -0.00001 -3.14158 D8 -1.04717 0.00000 -0.00002 0.00000 -0.00002 -1.04719 D9 1.04721 0.00000 0.00000 0.00000 -0.00001 1.04721 D10 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D11 3.14153 0.00000 0.00001 0.00002 0.00002 3.14155 D12 -1.04726 0.00000 0.00001 0.00001 0.00002 -1.04724 D13 -1.04725 0.00000 0.00001 0.00001 0.00002 -1.04723 D14 1.04714 0.00000 0.00001 0.00001 0.00003 1.04716 D15 3.14153 0.00000 0.00002 0.00001 0.00003 3.14156 D16 3.14156 0.00000 -0.00001 0.00001 0.00000 3.14156 D17 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D18 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D19 1.04718 0.00000 -0.00001 0.00001 0.00000 1.04718 D20 3.14157 0.00000 0.00000 0.00001 0.00002 3.14159 D21 -1.04720 0.00000 -0.00002 0.00001 -0.00001 -1.04721 D22 3.14158 0.00000 -0.00002 0.00001 -0.00001 3.14157 D23 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04721 D24 1.04720 0.00000 -0.00003 0.00000 -0.00002 1.04718 D25 -1.04722 0.00000 -0.00001 0.00001 0.00000 -1.04722 D26 1.04717 0.00000 0.00000 0.00001 0.00001 1.04719 D27 3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14157 D28 1.04715 0.00000 -0.00002 0.00000 -0.00003 1.04713 D29 3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14153 D30 -1.04724 0.00000 -0.00003 0.00000 -0.00003 -1.04727 D31 -1.04726 0.00000 -0.00001 0.00000 -0.00001 -1.04727 D32 1.04715 0.00000 -0.00002 0.00000 -0.00003 1.04713 D33 3.14153 0.00000 -0.00001 0.00001 -0.00001 3.14152 D34 3.14154 0.00000 -0.00002 0.00000 -0.00002 3.14152 D35 -1.04723 0.00000 -0.00004 0.00000 -0.00003 -1.04726 D36 1.04715 0.00000 -0.00003 0.00001 -0.00002 1.04713 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.061169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195118 0.073165 -0.000003 2 6 0 0.308046 0.784709 -1.232428 3 1 0 -0.060606 1.810604 -1.222928 4 1 0 1.398153 0.779276 -1.222788 5 1 0 -0.060428 0.263413 -2.116137 6 6 0 0.307868 0.784813 1.232440 7 1 0 -0.060770 1.810714 1.222784 8 1 0 -0.060747 0.263613 2.116146 9 1 0 1.397978 0.779355 1.222977 10 6 0 -1.704541 0.073041 -0.000107 11 1 0 -2.057393 -0.442731 -0.893378 12 1 0 -2.057522 -0.442680 0.893142 13 1 0 -2.057583 1.104456 -0.000156 14 6 0 0.308138 -1.349889 0.000094 15 1 0 1.398245 -1.338761 0.000096 16 1 0 -0.060403 -1.854541 0.893379 17 1 0 -0.060391 -1.854656 -0.893132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509417 0.000000 3 H 2.128928 1.090163 0.000000 4 H 2.128922 1.090164 1.786509 0.000000 5 H 2.128934 1.090167 1.786512 1.786518 0.000000 6 C 1.509422 2.464869 2.686420 2.686428 3.408881 7 H 2.128928 2.686406 2.445712 3.028719 3.680018 8 H 2.128946 3.408885 3.680027 3.680051 4.232283 9 H 2.128929 2.686447 3.028761 2.445765 3.680058 10 C 1.509423 2.464871 2.686437 3.408875 2.686435 11 H 2.128929 2.686422 3.028743 3.680029 2.445741 12 H 2.128932 3.408877 3.680043 4.232260 3.680042 13 H 2.128929 2.686435 2.445759 3.680039 3.028756 14 C 1.509420 2.464877 3.408881 2.686431 2.686450 15 H 2.128930 2.686406 3.680019 2.445716 3.028718 16 H 2.128927 3.408878 4.232263 3.680019 3.680070 17 H 2.128926 2.686469 3.680068 3.028799 2.445804 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090166 1.786510 0.000000 9 H 1.090165 1.786518 1.786511 0.000000 10 C 2.464870 2.686439 2.686429 3.408877 0.000000 11 H 3.408875 3.680035 3.680047 4.232262 1.090164 12 H 2.686435 3.028773 2.445751 3.680033 1.090164 13 H 2.686415 2.445740 3.028713 3.680034 1.090164 14 C 2.464879 3.408881 2.686474 2.686424 2.464874 15 H 2.686477 3.680066 3.028849 2.445783 3.408881 16 H 2.686405 3.680027 2.445758 3.028682 2.686462 17 H 3.408881 4.232262 3.680057 3.680051 2.686399 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 H 1.786514 1.786508 0.000000 14 C 2.686441 2.686430 3.408878 0.000000 15 H 3.680028 3.680057 4.232264 1.090164 0.000000 16 H 3.028808 2.445779 3.680054 1.090163 1.786516 17 H 2.445722 3.028693 3.680018 1.090164 1.786512 16 17 16 H 0.000000 17 H 1.786512 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 7 0 -0.000005 0.000003 -0.000002 2 6 0 0.333042 1.454948 0.224840 3 1 0 1.358664 1.530453 0.586579 4 1 0 0.229286 1.990710 -0.718903 5 1 0 -0.355179 1.864356 0.964570 6 6 0 0.946001 -0.580426 -1.023003 7 1 0 1.966863 -0.489096 -0.651575 8 1 0 0.697318 -1.630469 -1.178014 9 1 0 0.837470 -0.028895 -1.957077 10 6 0 0.139582 -0.754774 1.299684 11 1 0 -0.547136 -0.328218 2.031071 12 1 0 -0.102892 -1.803450 1.126641 13 1 0 1.166707 -0.662139 1.653083 14 6 0 -1.418626 -0.119750 -0.501519 15 1 0 -1.508812 0.428291 -1.439589 16 1 0 -1.648979 -1.173349 -0.660653 17 1 0 -2.093273 0.301801 0.243869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174679 4.6174520 4.6174473 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 213.0904584526 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= 0.722419 -0.298847 -0.003323 -0.623531 Ang= -87.49 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272829 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -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 7 -0.000000502 -0.000000447 0.000001509 2 6 0.000001578 -0.000000293 -0.000000755 3 1 -0.000000663 0.000004330 -0.000000165 4 1 -0.000001318 -0.000000404 -0.000003949 5 1 -0.000000962 -0.000000088 0.000004082 6 6 -0.000000242 0.000001444 0.000003405 7 1 -0.000000086 0.000000006 -0.000002126 8 1 0.000001127 -0.000003288 -0.000001450 9 1 -0.000000496 -0.000000247 -0.000000875 10 6 -0.000000110 0.000001251 -0.000000359 11 1 -0.000003460 -0.000000125 -0.000000142 12 1 0.000003218 -0.000005413 0.000000262 13 1 0.000000342 -0.000000672 0.000000728 14 6 -0.000003982 0.000004666 -0.000001900 15 1 0.000002567 -0.000001059 0.000000578 16 1 0.000001659 0.000001098 0.000001446 17 1 0.000001329 -0.000000760 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005413 RMS 0.000002010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005422 RMS 0.000001817 Search for a local minimum. Step number 33 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= 1.22D-06 DEPred=-8.06D-11 R=-1.52D+04 Trust test=-1.52D+04 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 ITU= 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00636 0.00941 0.01188 0.02860 0.03179 Eigenvalues --- 0.05321 0.06107 0.06614 0.07031 0.07542 Eigenvalues --- 0.08094 0.09697 0.10372 0.12801 0.13905 Eigenvalues --- 0.17262 0.17748 0.20156 0.22695 0.24708 Eigenvalues --- 0.26054 0.29997 0.30834 0.32174 0.33199 Eigenvalues --- 0.34807 0.35870 0.36471 0.37642 0.38115 Eigenvalues --- 0.40120 0.41494 0.44237 0.45818 0.52020 Eigenvalues --- 0.54066 0.58195 0.66107 0.77133 0.84708 Eigenvalues --- 1.00366 1.08988 1.23672 1.51510 1.85301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.54299 0.22130 -0.04327 0.13492 0.14406 Iteration 1 RMS(Cart)= 0.00000611 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 2.85238 0.00000 0.00000 0.00000 0.00000 2.85238 R2 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R3 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R4 2.85239 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 2.06011 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R9 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A7 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90051 -0.00001 0.00000 0.00001 0.00000 1.90052 A10 1.92065 0.00000 0.00000 0.00001 0.00000 1.92065 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A13 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A14 1.90053 0.00000 0.00000 0.00000 0.00000 1.90052 A15 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A16 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A17 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A18 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A19 1.90050 0.00000 0.00000 0.00001 0.00000 1.90051 A20 1.90051 -0.00001 0.00000 0.00000 0.00000 1.90051 A21 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A25 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A26 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A28 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A29 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A30 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 D1 -1.04718 0.00000 0.00000 0.00001 0.00001 -1.04717 D2 1.04721 0.00000 0.00000 0.00001 0.00002 1.04723 D3 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 D4 1.04721 0.00000 0.00000 0.00001 0.00001 1.04721 D5 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D6 -1.04719 0.00000 0.00000 0.00000 0.00001 -1.04718 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D9 1.04721 0.00000 0.00000 0.00001 0.00001 1.04721 D10 1.04716 0.00000 -0.00001 0.00001 0.00000 1.04716 D11 3.14155 0.00000 -0.00001 0.00001 0.00001 3.14156 D12 -1.04724 0.00000 0.00000 0.00001 0.00000 -1.04724 D13 -1.04723 0.00000 -0.00001 0.00001 0.00000 -1.04723 D14 1.04716 0.00000 -0.00001 0.00001 0.00001 1.04717 D15 3.14156 0.00000 0.00000 0.00001 0.00000 3.14156 D16 3.14156 0.00000 0.00000 0.00001 0.00000 3.14157 D17 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04722 D18 1.04717 0.00000 0.00000 0.00001 0.00000 1.04717 D19 1.04718 0.00000 0.00000 0.00000 -0.00001 1.04718 D20 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D21 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D22 3.14157 0.00000 0.00000 0.00000 -0.00001 3.14156 D23 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D24 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D25 -1.04722 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D26 1.04719 0.00000 0.00000 0.00000 0.00000 1.04718 D27 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 D28 1.04713 0.00000 0.00000 0.00000 0.00001 1.04713 D29 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D30 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 D31 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04727 D32 1.04713 0.00000 0.00000 0.00001 0.00001 1.04714 D33 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D34 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D35 -1.04726 0.00000 0.00000 0.00001 0.00001 -1.04725 D36 1.04713 0.00000 0.00000 0.00001 0.00001 1.04714 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.239171D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195117 0.073166 -0.000005 2 6 0 0.308045 0.784710 -1.232429 3 1 0 -0.060600 1.810609 -1.222925 4 1 0 1.398154 0.779266 -1.222796 5 1 0 -0.060432 0.263418 -2.116139 6 6 0 0.307866 0.784814 1.232440 7 1 0 -0.060775 1.810715 1.222784 8 1 0 -0.060744 0.263607 2.116145 9 1 0 1.397978 0.779359 1.222972 10 6 0 -1.704541 0.073039 -0.000107 11 1 0 -2.057398 -0.442728 -0.893380 12 1 0 -2.057519 -0.442684 0.893144 13 1 0 -2.057585 1.104456 -0.000151 14 6 0 0.308140 -1.349887 0.000096 15 1 0 1.398249 -1.338766 0.000108 16 1 0 -0.060412 -1.854539 0.893378 17 1 0 -0.060381 -1.854656 -0.893134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509417 0.000000 3 H 2.128929 1.090164 0.000000 4 H 2.128922 1.090165 1.786514 0.000000 5 H 2.128935 1.090167 1.786513 1.786515 0.000000 6 C 1.509422 2.464869 2.686418 2.686436 3.408882 7 H 2.128929 2.686408 2.445709 3.028732 3.680018 8 H 2.128947 3.408886 3.680028 3.680056 4.232285 9 H 2.128927 2.686444 3.028752 2.445768 3.680057 10 C 1.509424 2.464873 2.686443 3.408877 2.686435 11 H 2.128933 2.686426 3.028751 3.680031 2.445743 12 H 2.128933 3.408878 3.680050 4.232262 3.680044 13 H 2.128931 2.686438 2.445767 3.680046 3.028757 14 C 1.509420 2.464878 3.408884 2.686426 2.686457 15 H 2.128936 2.686418 3.680029 2.445721 3.028736 16 H 2.128925 3.408879 4.232263 3.680018 3.680073 17 H 2.128928 2.686469 3.680073 3.028786 2.445809 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090168 1.786516 0.000000 9 H 1.090166 1.786521 1.786512 0.000000 10 C 2.464869 2.686437 2.686430 3.408875 0.000000 11 H 3.408878 3.680035 3.680052 4.232265 1.090165 12 H 2.686433 3.028772 2.445750 3.680032 1.090165 13 H 2.686412 2.445735 3.028715 3.680032 1.090166 14 C 2.464878 3.408881 2.686467 2.686422 2.464873 15 H 2.686479 3.680071 3.028841 2.445782 3.408885 16 H 2.686406 3.680026 2.445752 3.028688 2.686453 17 H 3.408882 4.232264 3.680055 3.680048 2.686404 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 H 1.786515 1.786510 0.000000 14 C 2.686449 2.686428 3.408879 0.000000 15 H 3.680041 3.680056 4.232271 1.090166 0.000000 16 H 3.028806 2.445765 3.680047 1.090164 1.786518 17 H 2.445735 3.028699 3.680026 1.090165 1.786512 16 17 16 H 0.000000 17 H 1.786513 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 7 0 -0.000004 0.000005 -0.000001 2 6 0 0.544635 1.385926 0.246837 3 1 0 1.606037 1.310985 0.484045 4 1 0 0.404205 1.985712 -0.652605 5 1 0 0.005739 1.833339 1.082227 6 6 0 0.737722 -0.632128 -1.155216 7 1 0 1.797626 -0.691381 -0.907111 8 1 0 0.337288 -1.631747 -1.325155 9 1 0 0.595785 -0.016705 -2.043794 10 6 0 0.187898 -0.842363 1.238332 11 1 0 -0.348229 -0.377658 2.066026 12 1 0 -0.208313 -1.840332 1.049820 13 1 0 1.252067 -0.900034 1.467852 14 6 0 -1.470255 0.088561 -0.329950 15 1 0 -1.595054 0.698463 -1.224885 16 1 0 -1.853572 -0.916630 -0.506350 17 1 0 -1.993549 0.545976 0.509927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174654 4.6174525 4.6174435 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 213.0903823478 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= 0.995818 -0.026069 -0.059423 0.064304 Ang= -10.48 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274529 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -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 7 0.000004529 0.000004468 0.000003383 2 6 -0.000001053 0.000002441 -0.000007742 3 1 -0.000001663 -0.000003278 0.000001299 4 1 -0.000001264 -0.000000421 0.000003482 5 1 0.000000189 -0.000002400 0.000004614 6 6 0.000001146 0.000000133 0.000003241 7 1 0.000002389 -0.000000864 0.000000442 8 1 -0.000000548 -0.000001869 -0.000005759 9 1 0.000000194 0.000002000 0.000000953 10 6 -0.000005187 0.000000783 0.000001687 11 1 0.000000841 0.000001007 0.000001271 12 1 0.000002591 -0.000001850 -0.000000197 13 1 0.000000757 0.000001479 -0.000005004 14 6 0.000001966 -0.000003488 -0.000002086 15 1 -0.000001406 0.000000425 0.000001262 16 1 -0.000003354 0.000001916 0.000001577 17 1 -0.000000125 -0.000000482 -0.000002423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007742 RMS 0.000002638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008052 RMS 0.000002116 Search for a local minimum. Step number 34 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.70D-06 DEPred=-1.24D-10 R= 1.37D+04 TightC=F SS= 1.41D+00 RLast= 5.08D-05 DXNew= 8.4090D-02 1.5239D-04 Trust test= 1.37D+04 RLast= 5.08D-05 DXMaxT set to 5.00D-02 ITU= 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 ITU= -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00166 0.01147 0.01570 0.02918 0.03384 Eigenvalues --- 0.04922 0.05974 0.06862 0.07028 0.07454 Eigenvalues --- 0.08889 0.10066 0.11018 0.12705 0.13937 Eigenvalues --- 0.15962 0.18573 0.19089 0.22071 0.25337 Eigenvalues --- 0.27978 0.28810 0.31201 0.31953 0.34451 Eigenvalues --- 0.34747 0.35562 0.37522 0.37757 0.38507 Eigenvalues --- 0.40042 0.43013 0.45431 0.46550 0.50792 Eigenvalues --- 0.55303 0.67607 0.76107 0.80954 0.93321 Eigenvalues --- 1.06460 1.15896 1.35799 1.63369 2.30897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-4.74624718D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.58097 0.17203 0.18307 -0.66477 0.72870 Iteration 1 RMS(Cart)= 0.00004595 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 2.85238 0.00000 -0.00001 -0.00002 -0.00002 2.85236 R2 2.85239 0.00000 0.00000 0.00001 0.00001 2.85241 R3 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R4 2.85239 0.00000 0.00000 -0.00002 -0.00001 2.85238 R5 2.06011 0.00000 0.00000 0.00002 0.00001 2.06013 R6 2.06011 0.00000 -0.00001 0.00004 0.00003 2.06014 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.06012 0.00000 0.00000 0.00003 0.00003 2.06014 R9 2.06012 0.00000 0.00000 0.00002 0.00002 2.06014 R10 2.06012 0.00000 0.00000 0.00002 0.00002 2.06013 R11 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R12 2.06011 0.00000 -0.00001 0.00003 0.00002 2.06013 R13 2.06011 0.00000 -0.00001 0.00004 0.00004 2.06015 R14 2.06012 0.00000 0.00000 0.00003 0.00003 2.06015 R15 2.06011 0.00000 0.00000 0.00003 0.00002 2.06014 R16 2.06011 0.00000 -0.00001 0.00003 0.00003 2.06014 A1 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A2 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A3 1.91064 0.00000 -0.00001 0.00002 0.00001 1.91065 A4 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91063 0.00000 0.00001 -0.00002 -0.00002 1.91061 A7 1.90051 0.00000 -0.00002 0.00000 -0.00001 1.90050 A8 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A9 1.90052 -0.00001 0.00000 0.00001 0.00001 1.90052 A10 1.92065 0.00000 0.00000 0.00004 0.00004 1.92069 A11 1.92065 0.00000 0.00000 0.00002 0.00003 1.92067 A12 1.92065 0.00000 0.00002 -0.00007 -0.00005 1.92060 A13 1.90050 0.00000 -0.00001 0.00003 0.00002 1.90052 A14 1.90052 -0.00001 0.00000 -0.00005 -0.00005 1.90047 A15 1.90050 0.00000 0.00000 -0.00004 -0.00003 1.90047 A16 1.92065 0.00000 0.00000 0.00006 0.00006 1.92071 A17 1.92066 0.00000 0.00000 0.00000 0.00001 1.92066 A18 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A19 1.90051 0.00000 0.00000 0.00004 0.00004 1.90055 A20 1.90051 0.00000 -0.00001 -0.00001 -0.00001 1.90050 A21 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A22 1.92066 0.00000 0.00000 0.00002 0.00002 1.92069 A23 1.92065 0.00000 0.00000 -0.00004 -0.00004 1.92061 A24 1.92064 0.00000 -0.00001 0.00000 -0.00001 1.92063 A25 1.90051 0.00000 -0.00001 0.00003 0.00002 1.90053 A26 1.90050 0.00000 0.00001 -0.00001 -0.00001 1.90049 A27 1.90050 0.00000 -0.00001 0.00002 0.00002 1.90052 A28 1.92066 0.00000 -0.00001 0.00001 0.00001 1.92066 A29 1.92065 0.00000 0.00001 -0.00003 -0.00003 1.92062 A30 1.92065 0.00000 0.00001 -0.00002 0.00000 1.92064 D1 -1.04717 0.00000 -0.00001 0.00000 -0.00002 -1.04718 D2 1.04723 0.00000 -0.00002 0.00004 0.00002 1.04724 D3 -3.14157 0.00000 -0.00001 -0.00004 -0.00005 3.14157 D4 1.04721 0.00000 -0.00001 -0.00001 -0.00002 1.04719 D5 -3.14158 0.00000 -0.00002 0.00004 0.00001 -3.14157 D6 -1.04718 0.00000 -0.00001 -0.00004 -0.00005 -1.04723 D7 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D8 -1.04718 0.00000 -0.00002 0.00004 0.00001 -1.04717 D9 1.04721 0.00000 -0.00001 -0.00004 -0.00005 1.04716 D10 1.04716 0.00000 -0.00001 0.00004 0.00004 1.04720 D11 3.14156 0.00000 -0.00001 0.00010 0.00009 -3.14154 D12 -1.04724 0.00000 0.00000 0.00004 0.00004 -1.04720 D13 -1.04723 0.00000 0.00000 0.00002 0.00001 -1.04721 D14 1.04717 0.00000 -0.00001 0.00007 0.00007 1.04724 D15 3.14156 0.00000 0.00000 0.00002 0.00001 3.14158 D16 3.14157 0.00000 -0.00001 0.00005 0.00004 -3.14157 D17 -1.04722 0.00000 -0.00001 0.00011 0.00010 -1.04712 D18 1.04717 0.00000 -0.00001 0.00005 0.00004 1.04721 D19 1.04718 0.00000 -0.00001 0.00000 -0.00001 1.04717 D20 3.14159 0.00000 0.00000 0.00004 0.00004 -3.14156 D21 -1.04721 0.00000 -0.00001 0.00003 0.00002 -1.04720 D22 3.14156 0.00000 -0.00001 0.00000 -0.00001 3.14156 D23 -1.04721 0.00000 0.00000 0.00004 0.00004 -1.04717 D24 1.04717 0.00000 -0.00001 0.00003 0.00002 1.04719 D25 -1.04723 0.00000 0.00000 -0.00002 -0.00002 -1.04725 D26 1.04718 0.00000 0.00000 0.00002 0.00002 1.04720 D27 3.14157 0.00000 -0.00001 0.00001 0.00000 3.14157 D28 1.04713 0.00000 0.00000 0.00006 0.00006 1.04719 D29 3.14154 0.00000 -0.00001 0.00008 0.00007 -3.14158 D30 -1.04726 0.00000 0.00000 0.00007 0.00007 -1.04719 D31 -1.04727 0.00000 0.00000 0.00006 0.00006 -1.04720 D32 1.04714 0.00000 -0.00001 0.00009 0.00008 1.04721 D33 3.14153 0.00000 0.00000 0.00007 0.00008 -3.14158 D34 3.14153 0.00000 0.00000 0.00009 0.00009 -3.14156 D35 -1.04725 0.00000 -0.00002 0.00012 0.00010 -1.04715 D36 1.04714 0.00000 0.00000 0.00010 0.00010 1.04724 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.298511D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195116 0.073175 -0.000018 2 6 0 0.308052 0.784714 -1.232429 3 1 0 -0.060618 1.810612 -1.222923 4 1 0 1.398176 0.779250 -1.222784 5 1 0 -0.060374 0.263402 -2.116147 6 6 0 0.307864 0.784835 1.232429 7 1 0 -0.060802 1.810741 1.222804 8 1 0 -0.060706 0.263535 2.116111 9 1 0 1.397983 0.779394 1.222914 10 6 0 -1.704542 0.073029 -0.000093 11 1 0 -2.057454 -0.442734 -0.893360 12 1 0 -2.057490 -0.442674 0.893195 13 1 0 -2.057605 1.104460 -0.000146 14 6 0 0.308130 -1.349875 0.000095 15 1 0 1.398256 -1.338779 0.000180 16 1 0 -0.060504 -1.854539 0.893352 17 1 0 -0.060321 -1.854647 -0.893180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509405 0.000000 3 H 2.128914 1.090172 0.000000 4 H 2.128915 1.090180 1.786557 0.000000 5 H 2.128931 1.090166 1.786536 1.786495 0.000000 6 C 1.509429 2.464858 2.686401 2.686425 3.408879 7 H 2.128961 2.686439 2.445727 3.028778 3.680062 8 H 2.128921 3.408861 3.680026 3.680016 4.232259 9 H 2.128914 2.686390 3.028704 2.445699 3.679998 10 C 1.509426 2.464890 2.686447 3.408898 2.686488 11 H 2.128972 2.686488 3.028785 3.680101 2.445847 12 H 2.128935 3.408892 3.680048 4.232268 3.680103 13 H 2.128947 2.686464 2.445770 3.680085 3.028824 14 C 1.509412 2.464870 3.408874 2.686412 2.686436 15 H 2.128955 2.686465 3.680076 2.445750 3.028767 16 H 2.128922 3.408876 4.232251 3.680031 3.680049 17 H 2.128945 2.686451 3.680062 3.028741 2.445768 6 7 8 9 10 6 C 0.000000 7 H 1.090180 0.000000 8 H 1.090180 1.786573 0.000000 9 H 1.090174 1.786542 1.786528 0.000000 10 C 2.464864 2.686448 2.686412 3.408865 0.000000 11 H 3.408905 3.680071 3.680046 4.232288 1.090176 12 H 2.686402 3.028743 2.445691 3.680008 1.090176 13 H 2.686419 2.445744 3.028747 3.680032 1.090185 14 C 2.464879 3.408903 2.686383 2.686420 2.464853 15 H 2.686471 3.680101 3.028720 2.445760 3.408894 16 H 2.686440 3.680057 2.445685 3.028762 2.686377 17 H 3.408906 4.232312 3.680018 3.680039 2.686449 11 12 13 14 15 11 H 0.000000 12 H 1.786555 0.000000 13 H 1.786516 1.786528 0.000000 14 C 2.686476 2.686410 3.408879 0.000000 15 H 3.680115 3.680036 4.232304 1.090183 0.000000 16 H 3.028753 2.445673 3.680004 1.090177 1.786546 17 H 2.445822 3.028777 3.680078 1.090180 1.786521 16 17 16 H 0.000000 17 H 1.786533 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 7 0 0.000011 0.000008 0.000010 2 6 0 1.225465 0.083576 0.877269 3 1 0 1.440437 -0.906968 1.278620 4 1 0 2.065620 0.434202 0.277524 5 1 0 1.030038 0.782169 1.691049 6 6 0 0.256578 -0.964733 -1.132166 7 1 0 0.479076 -1.947149 -0.715218 8 1 0 -0.633623 -1.017761 -1.759241 9 1 0 1.104271 -0.605982 -1.716283 10 6 0 -1.172315 -0.484604 0.818038 11 1 0 -1.349208 0.218336 1.632329 12 1 0 -2.051403 -0.541434 0.175809 13 1 0 -0.938741 -1.470753 1.219855 14 6 0 -0.309735 1.365746 -0.563144 15 1 0 0.542332 1.706426 -1.151717 16 1 0 -1.195559 1.294550 -1.194596 17 1 0 -0.493282 2.054399 0.261816 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174993 4.6174660 4.6174061 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 213.0900801627 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= 0.816846 -0.111650 0.198240 0.530092 Ang= -70.46 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271785 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -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 7 0.000004020 0.000013654 0.000030270 2 6 0.000011575 -0.000001217 -0.000004753 3 1 0.000003081 -0.000004063 -0.000005048 4 1 -0.000012442 0.000004239 0.000000458 5 1 -0.000002403 0.000004610 -0.000002167 6 6 -0.000001143 -0.000008311 -0.000004656 7 1 0.000002466 -0.000013669 -0.000004491 8 1 0.000000331 0.000008631 -0.000008868 9 1 -0.000005502 0.000003567 0.000001933 10 6 -0.000009892 0.000008965 -0.000004714 11 1 0.000001217 -0.000000993 0.000007118 12 1 0.000000114 0.000001758 -0.000006721 13 1 0.000003712 -0.000010792 -0.000000508 14 6 0.000010444 -0.000015682 -0.000005052 15 1 -0.000010545 0.000002143 0.000003392 16 1 0.000004403 0.000002127 -0.000006719 17 1 0.000000564 0.000005034 0.000010525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030270 RMS 0.000007901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019026 RMS 0.000004878 Search for a local minimum. Step number 35 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= 2.74D-06 DEPred=-6.30D-10 R=-4.36D+03 Trust test=-4.36D+03 RLast= 3.58D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 ITU= -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00231 0.01124 0.01404 0.02402 0.04344 Eigenvalues --- 0.04819 0.05941 0.06833 0.07197 0.07370 Eigenvalues --- 0.08123 0.10000 0.11281 0.11632 0.13333 Eigenvalues --- 0.15010 0.16011 0.19303 0.20750 0.24107 Eigenvalues --- 0.25385 0.27389 0.28157 0.31512 0.31979 Eigenvalues --- 0.34656 0.36272 0.37116 0.37728 0.38418 Eigenvalues --- 0.39327 0.40075 0.41819 0.45133 0.47377 Eigenvalues --- 0.53019 0.55915 0.63444 0.71037 0.75993 Eigenvalues --- 0.81159 0.95754 1.10514 1.30893 1.51692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.95462067D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.14326 0.30931 0.52447 -0.07760 0.10055 Iteration 1 RMS(Cart)= 0.00004347 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 2.85236 0.00001 0.00002 0.00001 0.00003 2.85239 R2 2.85241 -0.00002 -0.00001 0.00000 -0.00001 2.85240 R3 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R4 2.85238 0.00001 0.00001 0.00000 0.00001 2.85239 R5 2.06013 0.00000 -0.00001 -0.00001 -0.00002 2.06011 R6 2.06014 -0.00001 -0.00003 -0.00001 -0.00003 2.06011 R7 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06010 R8 2.06014 -0.00001 -0.00002 -0.00001 -0.00003 2.06011 R9 2.06014 -0.00001 -0.00002 -0.00001 -0.00003 2.06011 R10 2.06013 -0.00001 -0.00001 -0.00001 -0.00003 2.06010 R11 2.06013 -0.00001 -0.00002 -0.00001 -0.00003 2.06011 R12 2.06013 -0.00001 -0.00002 -0.00001 -0.00003 2.06011 R13 2.06015 -0.00001 -0.00003 -0.00001 -0.00004 2.06011 R14 2.06015 -0.00001 -0.00003 0.00000 -0.00003 2.06011 R15 2.06014 -0.00001 -0.00002 0.00000 -0.00003 2.06011 R16 2.06014 -0.00001 -0.00003 -0.00001 -0.00003 2.06011 A1 1.91062 0.00000 0.00001 0.00000 0.00001 1.91063 A2 1.91066 0.00000 -0.00003 0.00000 -0.00002 1.91064 A3 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A4 1.91061 0.00000 0.00001 0.00000 0.00001 1.91063 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91061 0.00000 0.00002 0.00000 0.00002 1.91063 A7 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A8 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A9 1.90052 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A10 1.92069 0.00000 -0.00004 0.00000 -0.00003 1.92066 A11 1.92067 -0.00001 -0.00002 0.00001 -0.00001 1.92066 A12 1.92060 0.00000 0.00005 -0.00001 0.00004 1.92064 A13 1.90052 -0.00001 -0.00002 0.00000 -0.00002 1.90050 A14 1.90047 0.00000 0.00005 -0.00003 0.00002 1.90049 A15 1.90047 0.00001 0.00003 -0.00001 0.00003 1.90049 A16 1.92071 0.00000 -0.00005 0.00002 -0.00004 1.92067 A17 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A18 1.92064 0.00000 0.00000 0.00001 0.00001 1.92066 A19 1.90055 0.00000 -0.00004 0.00000 -0.00004 1.90051 A20 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A21 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A22 1.92069 0.00000 -0.00002 0.00000 -0.00002 1.92067 A23 1.92061 0.00000 0.00003 0.00000 0.00003 1.92064 A24 1.92063 0.00000 0.00001 0.00001 0.00002 1.92065 A25 1.90053 0.00000 -0.00002 -0.00001 -0.00003 1.90050 A26 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A27 1.90052 0.00000 -0.00002 0.00000 -0.00002 1.90050 A28 1.92066 0.00000 -0.00001 0.00000 0.00000 1.92066 A29 1.92062 0.00000 0.00003 0.00001 0.00004 1.92066 A30 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 D1 -1.04718 0.00000 0.00001 -0.00002 -0.00001 -1.04719 D2 1.04724 0.00000 -0.00002 -0.00001 -0.00003 1.04721 D3 3.14157 0.00000 0.00004 -0.00002 0.00001 3.14159 D4 1.04719 0.00000 0.00001 -0.00001 0.00000 1.04719 D5 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 -3.14159 D6 -1.04723 0.00000 0.00004 -0.00002 0.00002 -1.04721 D7 -3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D8 -1.04717 0.00000 -0.00002 -0.00001 -0.00003 -1.04720 D9 1.04716 0.00000 0.00004 -0.00002 0.00002 1.04718 D10 1.04720 0.00000 -0.00003 0.00000 -0.00003 1.04716 D11 -3.14154 0.00000 -0.00008 0.00000 -0.00008 3.14157 D12 -1.04720 0.00000 -0.00003 0.00000 -0.00003 -1.04723 D13 -1.04721 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D14 1.04724 0.00000 -0.00006 0.00000 -0.00006 1.04718 D15 3.14158 0.00000 -0.00001 0.00000 -0.00002 3.14156 D16 -3.14157 0.00000 -0.00004 0.00000 -0.00004 3.14157 D17 -1.04712 0.00000 -0.00009 0.00000 -0.00009 -1.04721 D18 1.04721 0.00000 -0.00004 0.00000 -0.00004 1.04717 D19 1.04717 0.00000 0.00001 -0.00003 -0.00003 1.04714 D20 -3.14156 0.00000 -0.00003 -0.00004 -0.00007 3.14156 D21 -1.04720 0.00000 -0.00001 -0.00003 -0.00004 -1.04724 D22 3.14156 0.00000 0.00001 -0.00003 -0.00003 3.14153 D23 -1.04717 0.00000 -0.00003 -0.00003 -0.00007 -1.04724 D24 1.04719 0.00000 -0.00002 -0.00002 -0.00004 1.04715 D25 -1.04725 0.00000 0.00002 -0.00003 -0.00001 -1.04726 D26 1.04720 0.00000 -0.00002 -0.00003 -0.00005 1.04715 D27 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D28 1.04719 0.00000 -0.00006 0.00001 -0.00005 1.04714 D29 -3.14158 0.00000 -0.00007 0.00000 -0.00007 3.14154 D30 -1.04719 0.00000 -0.00007 0.00000 -0.00007 -1.04725 D31 -1.04720 0.00000 -0.00006 0.00001 -0.00005 -1.04726 D32 1.04721 0.00000 -0.00007 0.00000 -0.00007 1.04714 D33 -3.14158 0.00000 -0.00007 0.00000 -0.00007 3.14153 D34 -3.14156 0.00000 -0.00009 0.00001 -0.00008 3.14155 D35 -1.04715 0.00000 -0.00010 0.00000 -0.00010 -1.04724 D36 1.04724 0.00000 -0.00010 0.00000 -0.00009 1.04715 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.724798D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195118 0.073168 -0.000004 2 6 0 0.308048 0.784710 -1.232433 3 1 0 -0.060614 1.810600 -1.222940 4 1 0 1.398155 0.779278 -1.222792 5 1 0 -0.060407 0.263394 -2.116130 6 6 0 0.307871 0.784819 1.232439 7 1 0 -0.060769 1.810716 1.222784 8 1 0 -0.060747 0.263588 2.116121 9 1 0 1.397976 0.779357 1.222960 10 6 0 -1.704544 0.073040 -0.000102 11 1 0 -2.057406 -0.442697 -0.893386 12 1 0 -2.057509 -0.442709 0.893134 13 1 0 -2.057585 1.104455 -0.000122 14 6 0 0.308136 -1.349885 0.000100 15 1 0 1.398243 -1.338750 0.000122 16 1 0 -0.060421 -1.854533 0.893381 17 1 0 -0.060381 -1.854652 -0.893131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509421 0.000000 3 H 2.128928 1.090162 0.000000 4 H 2.128925 1.090163 1.786514 0.000000 5 H 2.128926 1.090161 1.786515 1.786503 0.000000 6 C 1.509423 2.464872 2.686428 2.686431 3.408875 7 H 2.128927 2.686412 2.445724 3.028724 3.680021 8 H 2.128919 3.408870 3.680024 3.680037 4.232251 9 H 2.128918 2.686434 3.028758 2.445753 3.680031 10 C 1.509426 2.464882 2.686439 3.408883 2.686447 11 H 2.128935 2.686420 3.028718 3.680031 2.445746 12 H 2.128926 3.408879 3.680050 4.232259 3.680037 13 H 2.128928 2.686456 2.445776 3.680054 3.028794 14 C 1.509419 2.464880 3.408881 2.686437 2.686433 15 H 2.128923 2.686411 3.680021 2.445723 3.028705 16 H 2.128922 3.408879 4.232259 3.680026 3.680051 17 H 2.128925 2.686465 3.680060 3.028793 2.445781 6 7 8 9 10 6 C 0.000000 7 H 1.090162 0.000000 8 H 1.090162 1.786520 0.000000 9 H 1.090160 1.786516 1.786512 0.000000 10 C 2.464873 2.686441 2.686406 3.408870 0.000000 11 H 3.408879 3.680028 3.680030 4.232257 1.090161 12 H 2.686443 3.028789 2.445734 3.680029 1.090162 13 H 2.686401 2.445726 3.028680 3.680016 1.090163 14 C 2.464878 3.408878 2.686432 2.686413 2.464872 15 H 2.686459 3.680048 3.028794 2.445754 3.408877 16 H 2.686406 3.680021 2.445716 3.028683 2.686445 17 H 3.408880 4.232259 3.680019 3.680034 2.686404 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 H 1.786505 1.786512 0.000000 14 C 2.686465 2.686402 3.408874 0.000000 15 H 3.680052 3.680026 4.232257 1.090164 0.000000 16 H 3.028823 2.445733 3.680030 1.090163 1.786518 17 H 2.445757 3.028671 3.680028 1.090163 1.786516 16 17 16 H 0.000000 17 H 1.786512 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 7 0 0.000002 0.000005 0.000001 2 6 0 1.338845 0.205753 0.665973 3 1 0 1.819000 -0.763726 0.800187 4 1 0 1.954652 0.843036 0.031065 5 1 0 1.182094 0.682301 1.633848 6 6 0 0.201948 -0.659691 -1.342526 7 1 0 0.690953 -1.622441 -1.192722 8 1 0 -0.770002 -0.803716 -1.814778 9 1 0 0.826553 -0.015676 -1.961850 10 6 0 -0.863979 -0.881467 0.868857 11 1 0 -1.003600 -0.396529 1.835187 12 1 0 -1.827661 -1.023715 0.379435 13 1 0 -0.366749 -1.842527 1.001453 14 6 0 -0.676816 1.335400 -0.192306 15 1 0 -0.045340 1.963934 -0.820511 16 1 0 -1.641917 1.175904 -0.673552 17 1 0 -0.817985 1.803147 0.782240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174700 4.6174540 4.6174416 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 213.0905187681 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= 0.984636 -0.101371 -0.092574 -0.107920 Ang= -20.11 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275821 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -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 7 0.000001193 0.000001814 0.000000126 2 6 0.000001724 -0.000000163 -0.000008301 3 1 -0.000000150 0.000001679 0.000006307 4 1 0.000000820 0.000000562 0.000001286 5 1 -0.000002974 -0.000008267 0.000001602 6 6 -0.000000271 0.000003180 0.000003722 7 1 -0.000001398 0.000001064 -0.000007281 8 1 0.000000393 -0.000004500 -0.000000842 9 1 0.000002583 0.000000684 0.000000970 10 6 0.000001718 0.000003609 0.000000157 11 1 -0.000000605 -0.000002899 -0.000001062 12 1 -0.000001869 -0.000001401 0.000001109 13 1 -0.000001567 0.000001534 -0.000000397 14 6 0.000000450 -0.000008050 0.000002755 15 1 -0.000000884 -0.000000581 -0.000000374 16 1 -0.000000507 0.000006561 0.000004927 17 1 0.000001345 0.000005174 -0.000004704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008301 RMS 0.000003256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008778 RMS 0.000002884 Search for a local minimum. Step number 36 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -4.04D-06 DEPred=-2.72D-09 R= 1.48D+03 TightC=F SS= 1.41D+00 RLast= 3.45D-04 DXNew= 8.4090D-02 1.0344D-03 Trust test= 1.48D+03 RLast= 3.45D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 ITU= 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00009 0.00041 0.00361 0.00442 0.01336 Eigenvalues --- 0.03001 0.03950 0.04419 0.06013 0.06217 Eigenvalues --- 0.07049 0.07271 0.07744 0.08997 0.10337 Eigenvalues --- 0.11712 0.14799 0.16527 0.17281 0.20104 Eigenvalues --- 0.23245 0.24386 0.27007 0.28732 0.30489 Eigenvalues --- 0.31953 0.32493 0.33724 0.36467 0.36789 Eigenvalues --- 0.37297 0.38718 0.39226 0.40999 0.42218 Eigenvalues --- 0.49852 0.53570 0.63036 0.65465 0.85418 Eigenvalues --- 1.12749 1.19404 1.41454 1.69012 2.81811 Eigenvalue 1 is 9.40D-05 Eigenvector: D21 D20 D7 D1 D24 1 -0.33047 -0.26798 -0.24471 -0.24216 -0.23704 D19 D8 D2 D23 A20 1 -0.23503 -0.23464 -0.23209 -0.17455 -0.16301 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.16616540D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.38973 0.03137 0.14552 0.66007 -1.22670 Iteration 1 RMS(Cart)= 0.00007172 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 2.85239 0.00000 0.00000 0.00002 0.00002 2.85241 R2 2.85240 0.00000 0.00000 -0.00001 0.00000 2.85239 R3 2.85240 0.00000 0.00001 0.00002 0.00003 2.85244 R4 2.85239 0.00000 0.00001 0.00000 0.00000 2.85239 R5 2.06011 0.00000 0.00000 -0.00003 -0.00004 2.06007 R6 2.06011 0.00000 -0.00001 -0.00003 -0.00003 2.06008 R7 2.06010 0.00000 -0.00001 -0.00006 -0.00007 2.06004 R8 2.06011 0.00000 0.00000 -0.00005 -0.00005 2.06006 R9 2.06011 0.00000 0.00000 -0.00006 -0.00006 2.06005 R10 2.06010 0.00000 0.00000 -0.00006 -0.00006 2.06004 R11 2.06011 0.00000 0.00000 -0.00005 -0.00005 2.06006 R12 2.06011 0.00000 0.00000 -0.00004 -0.00004 2.06006 R13 2.06011 0.00000 -0.00001 -0.00003 -0.00003 2.06008 R14 2.06011 0.00000 0.00000 -0.00003 -0.00002 2.06009 R15 2.06011 0.00000 -0.00001 -0.00001 -0.00002 2.06009 R16 2.06011 0.00000 0.00000 -0.00003 -0.00003 2.06008 A1 1.91063 0.00000 -0.00001 0.00001 0.00000 1.91062 A2 1.91064 0.00000 0.00001 0.00002 0.00003 1.91067 A3 1.91064 0.00000 -0.00001 -0.00003 -0.00003 1.91061 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91062 A5 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91062 A6 1.91063 0.00000 0.00002 0.00001 0.00003 1.91066 A7 1.90051 -0.00001 -0.00003 -0.00005 -0.00007 1.90043 A8 1.90050 0.00000 -0.00001 0.00004 0.00003 1.90053 A9 1.90050 -0.00001 -0.00001 -0.00004 -0.00004 1.90046 A10 1.92066 0.00000 0.00001 0.00001 0.00002 1.92068 A11 1.92066 0.00001 0.00002 0.00008 0.00010 1.92076 A12 1.92064 0.00000 0.00001 -0.00005 -0.00004 1.92060 A13 1.90050 -0.00001 0.00000 -0.00004 -0.00004 1.90046 A14 1.90049 0.00000 -0.00002 -0.00017 -0.00020 1.90029 A15 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90049 A16 1.92067 0.00001 0.00003 0.00013 0.00016 1.92082 A17 1.92066 0.00000 0.00000 0.00002 0.00002 1.92068 A18 1.92066 0.00000 0.00001 0.00005 0.00006 1.92072 A19 1.90051 0.00000 0.00002 -0.00002 0.00000 1.90051 A20 1.90050 0.00000 -0.00001 -0.00001 -0.00002 1.90047 A21 1.90050 0.00000 -0.00001 0.00005 0.00004 1.90054 A22 1.92067 0.00000 0.00002 -0.00001 0.00001 1.92068 A23 1.92064 0.00000 0.00000 -0.00006 -0.00006 1.92058 A24 1.92065 0.00000 -0.00002 0.00005 0.00003 1.92069 A25 1.90050 0.00000 -0.00001 -0.00007 -0.00008 1.90042 A26 1.90050 -0.00001 0.00000 0.00000 0.00000 1.90050 A27 1.90050 -0.00001 0.00000 0.00001 0.00000 1.90051 A28 1.92066 0.00000 -0.00001 -0.00001 -0.00003 1.92063 A29 1.92066 0.00000 0.00001 0.00005 0.00005 1.92071 A30 1.92065 0.00001 0.00002 0.00003 0.00005 1.92070 D1 -1.04719 0.00000 -0.00003 0.00003 0.00000 -1.04719 D2 1.04721 0.00000 -0.00004 0.00004 0.00001 1.04721 D3 3.14159 0.00000 -0.00003 -0.00002 -0.00005 3.14154 D4 1.04719 0.00000 -0.00003 0.00005 0.00001 1.04721 D5 -3.14159 0.00000 -0.00004 0.00006 0.00002 -3.14158 D6 -1.04721 0.00000 -0.00004 0.00000 -0.00004 -1.04725 D7 3.14159 0.00000 -0.00001 0.00006 0.00004 -3.14155 D8 -1.04720 0.00000 -0.00002 0.00007 0.00005 -1.04715 D9 1.04718 0.00000 -0.00002 0.00001 -0.00001 1.04718 D10 1.04716 0.00000 0.00003 0.00003 0.00006 1.04722 D11 3.14157 0.00000 0.00004 0.00006 0.00010 -3.14151 D12 -1.04723 0.00000 0.00003 0.00003 0.00006 -1.04717 D13 -1.04723 0.00000 0.00003 0.00000 0.00003 -1.04720 D14 1.04718 0.00000 0.00004 0.00003 0.00007 1.04725 D15 3.14156 0.00000 0.00003 0.00000 0.00003 3.14159 D16 3.14157 0.00000 0.00001 0.00000 0.00001 3.14158 D17 -1.04721 0.00000 0.00002 0.00003 0.00005 -1.04716 D18 1.04717 0.00000 0.00002 0.00000 0.00001 1.04718 D19 1.04714 0.00000 -0.00001 -0.00008 -0.00009 1.04705 D20 3.14156 0.00000 0.00001 -0.00010 -0.00010 3.14146 D21 -1.04724 0.00000 -0.00003 -0.00002 -0.00005 -1.04729 D22 3.14153 0.00000 -0.00003 -0.00006 -0.00008 3.14145 D23 -1.04724 0.00000 0.00000 -0.00008 -0.00009 -1.04733 D24 1.04715 0.00000 -0.00004 0.00000 -0.00004 1.04711 D25 -1.04726 0.00000 -0.00002 -0.00007 -0.00009 -1.04735 D26 1.04715 0.00000 0.00000 -0.00009 -0.00009 1.04706 D27 3.14154 0.00000 -0.00003 -0.00001 -0.00004 3.14150 D28 1.04714 0.00000 -0.00002 0.00005 0.00003 1.04717 D29 3.14154 0.00000 -0.00004 -0.00001 -0.00005 3.14149 D30 -1.04725 0.00000 -0.00002 0.00003 0.00001 -1.04724 D31 -1.04726 0.00000 0.00000 0.00007 0.00006 -1.04719 D32 1.04714 0.00000 -0.00002 0.00000 -0.00002 1.04713 D33 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D34 3.14155 0.00000 -0.00001 0.00007 0.00006 -3.14158 D35 -1.04724 0.00000 -0.00003 0.00001 -0.00002 -1.04726 D36 1.04715 0.00000 -0.00001 0.00005 0.00004 1.04719 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.210329D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195132 0.073178 0.000000 2 6 0 0.308073 0.784689 -1.232445 3 1 0 -0.060578 1.810562 -1.222897 4 1 0 1.398163 0.779228 -1.222830 5 1 0 -0.060367 0.263333 -2.116081 6 6 0 0.307880 0.784829 1.232431 7 1 0 -0.060782 1.810688 1.222749 8 1 0 -0.060763 0.263437 2.115969 9 1 0 1.397952 0.779380 1.222921 10 6 0 -1.704576 0.073072 -0.000075 11 1 0 -2.057450 -0.442579 -0.893373 12 1 0 -2.057503 -0.442736 0.893115 13 1 0 -2.057639 1.104463 -0.000058 14 6 0 0.308138 -1.349872 0.000110 15 1 0 1.398233 -1.338635 0.000181 16 1 0 -0.060381 -1.854503 0.893404 17 1 0 -0.060343 -1.854633 -0.893120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509432 0.000000 3 H 2.128870 1.090142 0.000000 4 H 2.128945 1.090146 1.786498 0.000000 5 H 2.128878 1.090126 1.786532 1.786436 0.000000 6 C 1.509422 2.464876 2.686360 2.686458 3.408827 7 H 2.128875 2.686392 2.445646 3.028743 3.679958 8 H 2.128750 3.408756 3.679894 3.679957 4.232050 9 H 2.128890 2.686389 3.028642 2.445751 3.679937 10 C 1.509444 2.464932 2.686428 3.408925 2.686467 11 H 2.128931 2.686420 3.028651 3.680028 2.445744 12 H 2.128907 3.408889 3.680023 4.232262 3.679992 13 H 2.128962 2.686563 2.445846 3.680151 3.028885 14 C 1.509421 2.464862 3.408818 2.686410 2.686353 15 H 2.128856 2.686321 3.679876 2.445628 3.028594 16 H 2.128916 3.408860 4.232190 3.679991 3.679977 17 H 2.128917 2.686428 3.680001 3.028724 2.445693 6 7 8 9 10 6 C 0.000000 7 H 1.090134 0.000000 8 H 1.090131 1.786569 0.000000 9 H 1.090127 1.786477 1.786499 0.000000 10 C 2.464883 2.686385 2.686262 3.408851 0.000000 11 H 3.408864 3.679927 3.679858 4.232219 1.090136 12 H 2.686463 3.028774 2.445613 3.680014 1.090139 13 H 2.686424 2.445700 3.028598 3.680008 1.090146 14 C 2.464865 3.408825 2.686208 2.686386 2.464912 15 H 2.686338 3.679896 3.028508 2.445625 3.408862 16 H 2.686378 3.679959 2.445473 3.028639 2.686491 17 H 3.408858 4.232196 3.679788 3.679983 2.686463 11 12 13 14 15 11 H 0.000000 12 H 1.786488 0.000000 13 H 1.786434 1.786500 0.000000 14 C 2.686540 2.686375 3.408909 0.000000 15 H 3.680095 3.679956 4.232230 1.090153 0.000000 16 H 3.028925 2.445728 3.680054 1.090153 1.786483 17 H 2.445881 3.028653 3.680081 1.090148 1.786528 16 17 16 H 0.000000 17 H 1.786524 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 7 0 -0.000008 -0.000004 0.000003 2 6 0 0.818012 -1.223786 0.334049 3 1 0 0.400484 -2.081950 -0.192862 4 1 0 1.848101 -1.056673 0.018760 5 1 0 0.779270 -1.391111 1.410559 6 6 0 0.044722 0.244052 -1.488886 7 1 0 -0.366784 -0.625555 -2.001563 8 1 0 -0.548475 1.129180 -1.719213 9 1 0 1.080793 0.399763 -1.790033 10 6 0 -1.430034 -0.217462 0.431464 11 1 0 -1.451361 -0.392807 1.507195 12 1 0 -2.011726 0.671266 0.186106 13 1 0 -1.830156 -1.083416 -0.096214 14 6 0 0.567301 1.197191 0.723353 15 1 0 1.599327 1.345424 0.404945 16 1 0 -0.029906 2.074901 0.475561 17 1 0 0.530474 1.011031 1.796857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175844 4.6174392 4.6173993 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 213.0915856627 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= 0.852369 -0.308808 0.014581 0.421774 Ang= -63.06 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272381 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -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 7 0.000005853 0.000002883 -0.000017201 2 6 -0.000010842 -0.000009944 0.000026460 3 1 -0.000003268 0.000015935 -0.000009257 4 1 0.000010238 -0.000000138 0.000004778 5 1 -0.000008060 -0.000004142 -0.000022738 6 6 -0.000022540 -0.000029176 -0.000029757 7 1 -0.000008582 0.000016663 0.000010387 8 1 0.000001144 0.000010371 0.000034246 9 1 0.000025216 0.000002089 0.000006289 10 6 0.000023633 0.000008285 -0.000004529 11 1 -0.000006962 -0.000016118 -0.000013938 12 1 -0.000006517 -0.000005997 0.000012663 13 1 0.000001441 0.000012165 0.000003679 14 6 -0.000003345 0.000016590 0.000008209 15 1 0.000007813 -0.000007917 -0.000005594 16 1 -0.000005854 -0.000005215 0.000003923 17 1 0.000000630 -0.000006334 -0.000007620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034246 RMS 0.000013456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037731 RMS 0.000009177 Search for a local minimum. Step number 37 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= 3.44D-06 DEPred=-2.21D-09 R=-1.56D+03 Trust test=-1.56D+03 RLast= 4.94D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 ITU= 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00008 0.00024 0.00413 0.00584 0.01796 Eigenvalues --- 0.03164 0.04600 0.05610 0.06299 0.06959 Eigenvalues --- 0.07202 0.07724 0.08154 0.09464 0.10905 Eigenvalues --- 0.11660 0.14759 0.15991 0.17320 0.19137 Eigenvalues --- 0.22673 0.24009 0.25475 0.27952 0.28646 Eigenvalues --- 0.31221 0.32485 0.33404 0.36052 0.36544 Eigenvalues --- 0.37265 0.37980 0.38509 0.40587 0.42049 Eigenvalues --- 0.44546 0.46927 0.53166 0.58850 0.60964 Eigenvalues --- 0.90047 0.90927 1.04194 1.11912 1.91329 Eigenvalue 1 is 7.83D-05 Eigenvector: D21 D2 D1 D8 D19 1 0.25565 0.24923 0.24194 0.24062 0.23764 D3 D7 D20 D24 D9 1 0.23487 0.23333 0.23288 0.23132 0.22626 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.20381519D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.09172 0.24771 -0.01330 0.14816 0.52571 Iteration 1 RMS(Cart)= 0.00007965 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 2.85241 0.00000 -0.00002 0.00004 0.00001 2.85242 R2 2.85239 0.00002 0.00000 -0.00004 -0.00004 2.85235 R3 2.85244 -0.00001 -0.00003 -0.00006 -0.00010 2.85234 R4 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R5 2.06007 0.00002 0.00004 0.00002 0.00005 2.06012 R6 2.06008 0.00001 0.00003 -0.00002 0.00001 2.06009 R7 2.06004 0.00002 0.00007 0.00000 0.00007 2.06011 R8 2.06006 0.00002 0.00005 0.00001 0.00006 2.06011 R9 2.06005 0.00002 0.00006 0.00002 0.00008 2.06013 R10 2.06004 0.00003 0.00006 0.00001 0.00007 2.06011 R11 2.06006 0.00002 0.00005 0.00002 0.00006 2.06012 R12 2.06006 0.00002 0.00004 0.00000 0.00004 2.06010 R13 2.06008 0.00001 0.00003 -0.00001 0.00002 2.06010 R14 2.06009 0.00001 0.00002 0.00003 0.00005 2.06014 R15 2.06009 0.00001 0.00002 -0.00001 0.00001 2.06010 R16 2.06008 0.00001 0.00003 0.00000 0.00003 2.06011 A1 1.91062 0.00000 0.00000 0.00004 0.00005 1.91067 A2 1.91067 0.00000 -0.00003 -0.00004 -0.00007 1.91060 A3 1.91061 0.00000 0.00003 -0.00007 -0.00004 1.91057 A4 1.91062 0.00000 0.00000 0.00004 0.00004 1.91066 A5 1.91062 0.00000 0.00001 0.00001 0.00002 1.91064 A6 1.91066 0.00000 -0.00002 0.00002 0.00000 1.91066 A7 1.90043 0.00001 0.00007 -0.00003 0.00004 1.90047 A8 1.90053 -0.00001 -0.00003 0.00000 -0.00003 1.90050 A9 1.90046 0.00001 0.00005 0.00001 0.00006 1.90052 A10 1.92068 0.00000 -0.00003 0.00003 0.00000 1.92068 A11 1.92076 -0.00001 -0.00010 -0.00004 -0.00014 1.92062 A12 1.92060 0.00000 0.00004 0.00003 0.00007 1.92067 A13 1.90046 0.00000 0.00004 0.00001 0.00004 1.90050 A14 1.90029 0.00004 0.00020 -0.00003 0.00018 1.90047 A15 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A16 1.92082 -0.00002 -0.00016 -0.00001 -0.00017 1.92066 A17 1.92068 0.00000 -0.00002 0.00002 0.00000 1.92068 A18 1.92072 -0.00002 -0.00007 0.00001 -0.00005 1.92067 A19 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A20 1.90047 0.00000 0.00003 -0.00005 -0.00002 1.90045 A21 1.90054 -0.00001 -0.00004 0.00005 0.00001 1.90055 A22 1.92068 0.00000 -0.00001 0.00000 -0.00001 1.92066 A23 1.92058 0.00001 0.00006 0.00001 0.00007 1.92066 A24 1.92069 0.00000 -0.00004 -0.00002 -0.00006 1.92063 A25 1.90042 0.00001 0.00008 0.00007 0.00015 1.90056 A26 1.90050 0.00000 0.00000 0.00002 0.00002 1.90052 A27 1.90051 0.00000 0.00000 -0.00004 -0.00004 1.90047 A28 1.92063 0.00000 0.00002 -0.00003 -0.00001 1.92062 A29 1.92071 -0.00001 -0.00005 -0.00002 -0.00007 1.92064 A30 1.92070 0.00000 -0.00005 0.00001 -0.00004 1.92066 D1 -1.04719 0.00000 0.00001 -0.00010 -0.00009 -1.04728 D2 1.04721 0.00000 0.00000 -0.00008 -0.00009 1.04713 D3 3.14154 0.00000 0.00006 -0.00004 0.00002 3.14156 D4 1.04721 0.00000 0.00000 -0.00005 -0.00005 1.04715 D5 -3.14158 0.00000 -0.00001 -0.00004 -0.00005 3.14156 D6 -1.04725 0.00000 0.00005 0.00000 0.00005 -1.04720 D7 -3.14155 0.00000 -0.00003 -0.00009 -0.00012 3.14151 D8 -1.04715 0.00000 -0.00004 -0.00008 -0.00012 -1.04727 D9 1.04718 0.00000 0.00002 -0.00004 -0.00001 1.04716 D10 1.04722 0.00000 -0.00006 0.00007 0.00001 1.04723 D11 -3.14151 0.00000 -0.00011 0.00005 -0.00006 -3.14157 D12 -1.04717 0.00000 -0.00006 0.00005 -0.00002 -1.04719 D13 -1.04720 0.00000 -0.00002 0.00007 0.00004 -1.04716 D14 1.04725 0.00000 -0.00007 0.00005 -0.00003 1.04722 D15 3.14159 0.00000 -0.00003 0.00005 0.00002 -3.14158 D16 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14158 D17 -1.04716 0.00000 -0.00006 0.00000 -0.00006 -1.04722 D18 1.04718 0.00000 -0.00001 -0.00001 -0.00002 1.04716 D19 1.04705 0.00000 0.00011 -0.00011 0.00000 1.04705 D20 3.14146 0.00000 0.00011 -0.00013 -0.00002 3.14144 D21 -1.04729 0.00000 0.00006 -0.00016 -0.00010 -1.04738 D22 3.14145 0.00000 0.00010 -0.00006 0.00004 3.14149 D23 -1.04733 0.00000 0.00010 -0.00008 0.00002 -1.04731 D24 1.04711 0.00000 0.00005 -0.00011 -0.00006 1.04705 D25 -1.04735 0.00000 0.00011 -0.00002 0.00009 -1.04726 D26 1.04706 0.00000 0.00010 -0.00004 0.00007 1.04713 D27 3.14150 0.00000 0.00006 -0.00007 -0.00001 3.14149 D28 1.04717 0.00000 -0.00004 0.00005 0.00001 1.04718 D29 3.14149 0.00000 0.00004 0.00005 0.00009 3.14158 D30 -1.04724 0.00000 -0.00002 0.00005 0.00003 -1.04721 D31 -1.04719 0.00000 -0.00007 0.00003 -0.00004 -1.04723 D32 1.04713 0.00000 0.00001 0.00004 0.00004 1.04717 D33 3.14158 0.00000 -0.00005 0.00003 -0.00002 3.14156 D34 -3.14158 0.00000 -0.00007 -0.00003 -0.00010 3.14151 D35 -1.04726 0.00000 0.00000 -0.00002 -0.00002 -1.04728 D36 1.04719 0.00000 -0.00005 -0.00003 -0.00008 1.04711 Item Value Threshold Converged? Maximum Force 0.000038 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-1.313718D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195128 0.073187 0.000038 2 6 0 0.308043 0.784665 -1.232448 3 1 0 -0.060680 1.810542 -1.223002 4 1 0 1.398138 0.779272 -1.222789 5 1 0 -0.060414 0.263315 -2.116127 6 6 0 0.307871 0.784822 1.232457 7 1 0 -0.060795 1.810714 1.222827 8 1 0 -0.060746 0.263564 2.116139 9 1 0 1.397981 0.779371 1.222965 10 6 0 -1.704520 0.073083 -0.000117 11 1 0 -2.057367 -0.442624 -0.893434 12 1 0 -2.057476 -0.442721 0.893089 13 1 0 -2.057598 1.104481 -0.000063 14 6 0 0.308142 -1.349861 0.000110 15 1 0 1.398263 -1.338785 0.000132 16 1 0 -0.060401 -1.854547 0.893368 17 1 0 -0.060385 -1.854578 -0.893146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509438 0.000000 3 H 2.128922 1.090169 0.000000 4 H 2.128934 1.090152 1.786524 0.000000 5 H 2.128955 1.090163 1.786500 1.786516 0.000000 6 C 1.509400 2.464905 2.686487 2.686438 3.408902 7 H 2.128910 2.686483 2.445829 3.028761 3.680089 8 H 2.128893 3.408897 3.680082 3.680045 4.232265 9 H 2.128906 2.686456 3.028822 2.445754 3.680049 10 C 1.509392 2.464832 2.686340 3.408829 2.686405 11 H 2.128917 2.686323 3.028552 3.679948 2.445639 12 H 2.128859 3.408821 3.679977 4.232195 3.679962 13 H 2.128935 2.686506 2.445769 3.680073 3.028867 14 C 1.509419 2.464833 3.408839 2.686407 2.686379 15 H 2.128980 2.686424 3.680059 2.445752 3.028699 16 H 2.128932 3.408855 4.232246 3.680008 3.680000 17 H 2.128899 2.686349 3.679933 3.028716 2.445640 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090175 1.786527 0.000000 9 H 1.090165 1.786531 1.786533 0.000000 10 C 2.464858 2.686407 2.686412 3.408853 0.000000 11 H 3.408868 3.679999 3.680044 4.232238 1.090170 12 H 2.686428 3.028767 2.445735 3.680014 1.090159 13 H 2.686397 2.445700 3.028675 3.680016 1.090159 14 C 2.464863 3.408869 2.686409 2.686401 2.464868 15 H 2.686501 3.680105 3.028813 2.445793 3.408904 16 H 2.686424 3.680038 2.445723 3.028702 2.686484 17 H 3.408846 4.232222 3.679989 3.680005 2.686364 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 H 1.786518 1.786492 0.000000 14 C 2.686472 2.686347 3.408889 0.000000 15 H 3.680074 3.680004 4.232319 1.090177 0.000000 16 H 3.028872 2.445723 3.680063 1.090157 1.786500 17 H 2.445721 3.028588 3.680012 1.090164 1.786517 16 17 16 H 0.000000 17 H 1.786514 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 7 0 -0.000033 -0.000011 0.000002 2 6 0 1.060848 -0.110522 -1.068044 3 1 0 0.905809 -1.034647 -1.625202 4 1 0 0.979512 0.746892 -1.736369 5 1 0 2.041414 -0.121396 -0.591782 6 6 0 -1.364283 0.016230 -0.645634 7 1 0 -1.500561 -0.908843 -1.206108 8 1 0 -2.122553 0.096221 0.133538 9 1 0 -1.426768 0.872703 -1.317206 10 6 0 0.100838 -1.181846 0.933466 11 1 0 1.088909 -1.184493 1.394095 12 1 0 -0.668752 -1.092483 1.700402 13 1 0 -0.046921 -2.097628 0.360790 14 6 0 0.202615 1.276146 0.780196 15 1 0 0.128024 2.122874 0.097572 16 1 0 -0.567834 1.346416 1.548254 17 1 0 1.189847 1.254413 1.242104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175814 4.6175269 4.6174026 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 213.0913803358 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= 0.775673 -0.162171 -0.463696 -0.396255 Ang= -78.27 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272644 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -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 7 -0.000001036 -0.000016412 -0.000019069 2 6 -0.000006198 0.000011921 0.000010900 3 1 0.000004972 0.000002704 -0.000000734 4 1 0.000009578 0.000003237 -0.000004642 5 1 0.000001639 -0.000003938 -0.000002049 6 6 0.000000746 0.000001595 0.000007830 7 1 0.000001953 -0.000000184 0.000000453 8 1 0.000003949 0.000004665 -0.000004248 9 1 -0.000002083 0.000000765 0.000003227 10 6 -0.000006886 -0.000006045 0.000005212 11 1 0.000003333 0.000003892 0.000005780 12 1 -0.000006041 -0.000004037 0.000000699 13 1 0.000005351 0.000003150 -0.000005278 14 6 0.000004760 -0.000002211 -0.000004127 15 1 -0.000009311 0.000008398 -0.000000575 16 1 -0.000005858 -0.000002304 0.000004590 17 1 0.000001131 -0.000005197 0.000002031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019069 RMS 0.000006002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014044 RMS 0.000004345 Search for a local minimum. Step number 38 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -2.62D-07 DEPred=-1.31D-08 R= 2.00D+01 Trust test= 2.00D+01 RLast= 5.57D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 ITU= -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00007 0.00229 0.00531 0.01139 0.02123 Eigenvalues --- 0.03750 0.05618 0.05825 0.06545 0.06643 Eigenvalues --- 0.07288 0.08149 0.08845 0.10016 0.10288 Eigenvalues --- 0.11980 0.14829 0.17419 0.18034 0.20699 Eigenvalues --- 0.21830 0.24420 0.27143 0.28354 0.29569 Eigenvalues --- 0.30138 0.31959 0.34258 0.34556 0.36258 Eigenvalues --- 0.37265 0.38051 0.38635 0.39653 0.41875 Eigenvalues --- 0.46735 0.47954 0.53479 0.54319 0.61835 Eigenvalues --- 0.68721 0.86604 0.87773 1.04050 1.68537 Eigenvalue 1 is 7.28D-05 Eigenvector: D5 D2 D8 D4 D6 1 -0.27247 -0.26284 -0.25514 -0.23725 -0.23562 D1 D3 D7 D9 D35 1 -0.22762 -0.22599 -0.21992 -0.21829 -0.18551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.17409999D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.14308 0.03860 0.69408 0.49248 -0.08208 Iteration 1 RMS(Cart)= 0.00037080 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85242 0.00001 -0.00005 -0.00016 -0.00021 2.85221 R2 2.85235 0.00001 0.00006 0.00000 0.00005 2.85241 R3 2.85234 0.00000 0.00008 -0.00004 0.00004 2.85238 R4 2.85239 0.00000 -0.00001 -0.00002 -0.00003 2.85236 R5 2.06012 0.00000 -0.00001 -0.00008 -0.00009 2.06003 R6 2.06009 0.00001 0.00004 -0.00004 0.00000 2.06008 R7 2.06011 0.00000 0.00000 -0.00003 -0.00004 2.06007 R8 2.06011 0.00000 0.00001 -0.00008 -0.00007 2.06004 R9 2.06013 -0.00001 -0.00001 -0.00005 -0.00007 2.06006 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R11 2.06012 -0.00001 -0.00001 -0.00006 -0.00007 2.06006 R12 2.06010 0.00000 0.00002 0.00000 0.00002 2.06012 R13 2.06010 0.00000 0.00003 0.00000 0.00002 2.06012 R14 2.06014 -0.00001 -0.00001 -0.00010 -0.00012 2.06002 R15 2.06010 0.00001 0.00002 -0.00007 -0.00005 2.06005 R16 2.06011 0.00000 0.00001 -0.00007 -0.00006 2.06005 A1 1.91067 -0.00001 -0.00005 0.00008 0.00003 1.91070 A2 1.91060 0.00000 0.00006 0.00003 0.00009 1.91069 A3 1.91057 0.00001 0.00008 0.00004 0.00013 1.91070 A4 1.91066 0.00000 -0.00005 -0.00002 -0.00007 1.91059 A5 1.91064 0.00000 -0.00001 -0.00005 -0.00005 1.91059 A6 1.91066 0.00000 -0.00004 -0.00009 -0.00013 1.91053 A7 1.90047 0.00000 0.00003 -0.00003 0.00001 1.90048 A8 1.90050 0.00001 -0.00001 0.00001 0.00000 1.90051 A9 1.90052 0.00000 -0.00001 -0.00003 -0.00004 1.90048 A10 1.92068 -0.00001 -0.00001 0.00005 0.00004 1.92072 A11 1.92062 0.00000 0.00005 -0.00001 0.00004 1.92067 A12 1.92067 0.00000 -0.00006 0.00000 -0.00006 1.92062 A13 1.90050 0.00000 0.00001 -0.00006 -0.00006 1.90045 A14 1.90047 0.00000 0.00000 0.00011 0.00011 1.90058 A15 1.90050 0.00000 -0.00002 0.00010 0.00008 1.90058 A16 1.92066 0.00000 0.00004 -0.00003 0.00001 1.92067 A17 1.92068 0.00000 -0.00001 -0.00002 -0.00003 1.92064 A18 1.92067 0.00000 -0.00002 -0.00010 -0.00011 1.92056 A19 1.90052 0.00000 0.00001 -0.00002 -0.00001 1.90051 A20 1.90045 0.00001 0.00005 0.00004 0.00010 1.90055 A21 1.90055 -0.00001 -0.00006 -0.00003 -0.00009 1.90046 A22 1.92066 0.00000 0.00001 -0.00005 -0.00003 1.92063 A23 1.92066 0.00000 -0.00003 0.00001 -0.00002 1.92064 A24 1.92063 0.00000 0.00002 0.00004 0.00006 1.92069 A25 1.90056 -0.00001 -0.00006 -0.00004 -0.00010 1.90047 A26 1.90052 0.00000 -0.00002 -0.00011 -0.00014 1.90038 A27 1.90047 0.00001 0.00005 0.00001 0.00006 1.90052 A28 1.92062 0.00001 0.00004 0.00013 0.00017 1.92079 A29 1.92064 0.00000 0.00000 -0.00004 -0.00004 1.92060 A30 1.92066 0.00000 -0.00001 0.00005 0.00004 1.92070 D1 -1.04728 0.00000 0.00010 0.00047 0.00057 -1.04671 D2 1.04713 0.00000 0.00011 0.00052 0.00063 1.04775 D3 3.14156 0.00000 0.00002 0.00051 0.00054 -3.14109 D4 1.04715 0.00000 0.00005 0.00051 0.00056 1.04771 D5 3.14156 0.00000 0.00005 0.00056 0.00062 -3.14101 D6 -1.04720 0.00000 -0.00003 0.00056 0.00053 -1.04667 D7 3.14151 0.00000 0.00009 0.00045 0.00054 -3.14113 D8 -1.04727 0.00000 0.00010 0.00050 0.00060 -1.04667 D9 1.04716 0.00000 0.00001 0.00050 0.00051 1.04767 D10 1.04723 0.00000 -0.00006 0.00019 0.00013 1.04736 D11 -3.14157 0.00000 -0.00001 0.00018 0.00018 -3.14140 D12 -1.04719 0.00000 -0.00004 0.00019 0.00015 -1.04703 D13 -1.04716 0.00000 -0.00007 0.00011 0.00004 -1.04712 D14 1.04722 0.00000 -0.00002 0.00011 0.00009 1.04731 D15 -3.14158 0.00000 -0.00005 0.00011 0.00006 -3.14151 D16 3.14158 0.00000 0.00001 0.00027 0.00027 -3.14133 D17 -1.04722 0.00000 0.00006 0.00026 0.00032 -1.04691 D18 1.04716 0.00000 0.00003 0.00026 0.00030 1.04746 D19 1.04705 0.00000 0.00011 0.00056 0.00067 1.04772 D20 3.14144 0.00000 0.00016 0.00051 0.00068 -3.14107 D21 -1.04738 0.00001 0.00018 0.00057 0.00075 -1.04663 D22 3.14149 0.00000 0.00005 0.00066 0.00072 -3.14098 D23 -1.04731 0.00000 0.00011 0.00062 0.00073 -1.04658 D24 1.04705 0.00000 0.00012 0.00068 0.00080 1.04786 D25 -1.04726 0.00000 -0.00001 0.00054 0.00053 -1.04673 D26 1.04713 0.00000 0.00005 0.00049 0.00054 1.04767 D27 3.14149 0.00000 0.00006 0.00055 0.00062 -3.14108 D28 1.04718 0.00000 -0.00002 0.00037 0.00035 1.04753 D29 3.14158 0.00000 -0.00001 0.00044 0.00042 -3.14118 D30 -1.04721 0.00000 -0.00001 0.00043 0.00042 -1.04679 D31 -1.04723 0.00000 0.00000 0.00027 0.00027 -1.04696 D32 1.04717 0.00000 0.00000 0.00034 0.00034 1.04751 D33 3.14156 0.00000 0.00000 0.00033 0.00034 -3.14129 D34 3.14151 0.00000 0.00009 0.00038 0.00047 -3.14121 D35 -1.04728 0.00000 0.00009 0.00045 0.00054 -1.04674 D36 1.04711 0.00000 0.00009 0.00045 0.00054 1.04765 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001260 0.000006 NO RMS Displacement 0.000371 0.000004 NO Predicted change in Energy=-8.275857D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195077 0.073215 -0.000071 2 6 0 0.308026 0.784741 -1.232418 3 1 0 -0.060250 1.810725 -1.222627 4 1 0 1.398119 0.778843 -1.223083 5 1 0 -0.060868 0.263726 -2.116090 6 6 0 0.307868 0.784782 1.232444 7 1 0 -0.060973 1.810572 1.222909 8 1 0 -0.060527 0.263421 2.116113 9 1 0 1.397975 0.779567 1.222974 10 6 0 -1.704489 0.072980 -0.000102 11 1 0 -2.057341 -0.443280 -0.893055 12 1 0 -2.057429 -0.442296 0.893426 13 1 0 -2.057567 1.104391 -0.000729 14 6 0 0.308133 -1.349837 0.000062 15 1 0 1.398192 -1.338697 0.000476 16 1 0 -0.060869 -1.854470 0.893131 17 1 0 -0.059995 -1.854483 -0.893360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509325 0.000000 3 H 2.128794 1.090122 0.000000 4 H 2.128837 1.090149 1.786511 0.000000 5 H 2.128813 1.090144 1.786472 1.786463 0.000000 6 C 1.509428 2.464863 2.686158 2.686689 3.408833 7 H 2.128866 2.686470 2.445536 3.029240 3.679897 8 H 2.128970 3.408851 3.679855 3.680155 4.232203 9 H 2.128987 2.686442 3.028312 2.446057 3.680172 10 C 1.509412 2.464837 2.686605 3.408827 2.686127 11 H 2.128900 2.686664 3.029444 3.680042 2.445726 12 H 2.128954 3.408843 3.680015 4.232211 3.679933 13 H 2.128895 2.686124 2.445652 3.679932 3.027915 14 C 1.509403 2.464840 3.408787 2.686156 2.686606 15 H 2.128849 2.686537 3.679931 2.445623 3.029268 16 H 2.128800 3.408735 4.232031 3.679857 3.679968 17 H 2.128904 2.686243 3.679969 3.028072 2.445788 6 7 8 9 10 6 C 0.000000 7 H 1.090128 0.000000 8 H 1.090138 1.786474 0.000000 9 H 1.090161 1.786478 1.786430 0.000000 10 C 2.464835 2.686284 2.686493 3.408880 0.000000 11 H 3.408825 3.680031 3.679916 4.232274 1.090134 12 H 2.686128 3.028169 2.445530 3.679861 1.090169 13 H 2.686661 2.445887 3.029260 3.680181 1.090171 14 C 2.464826 3.408780 2.686295 2.686566 2.464762 15 H 2.686208 3.679864 3.028294 2.445720 3.408732 16 H 2.686401 3.679848 2.445638 3.029055 2.685965 17 H 3.408825 4.232165 3.680006 3.680050 2.686518 11 12 13 14 15 11 H 0.000000 12 H 1.786481 0.000000 13 H 1.786485 1.786548 0.000000 14 C 2.686069 2.686562 3.408778 0.000000 15 H 3.679792 3.679975 4.232132 1.090116 0.000000 16 H 3.027839 2.445503 3.679761 1.090132 1.786537 17 H 2.445584 3.029293 3.679947 1.090132 1.786417 16 17 16 H 0.000000 17 H 1.786491 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 7 0 0.000049 0.000063 -0.000003 2 6 0 1.066327 1.058863 -0.141619 3 1 0 0.979593 1.517534 -1.126741 4 1 0 0.922532 1.810644 0.634637 5 1 0 2.044912 0.591122 -0.032055 6 6 0 -1.361600 0.633848 -0.150341 7 1 0 -1.429204 1.095322 -1.135659 8 1 0 -2.123904 -0.138472 -0.046332 9 1 0 -1.486956 1.389357 0.625508 10 6 0 0.187462 -1.048988 -1.068970 11 1 0 1.172629 -1.500662 -0.951367 12 1 0 -0.587200 -1.808020 -0.958344 13 1 0 0.108454 -0.574171 -2.047121 14 6 0 0.107785 -0.643760 1.360946 15 1 0 -0.029258 0.121430 2.125182 16 1 0 -0.665705 -1.406443 1.452684 17 1 0 1.093920 -1.097860 1.459533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177165 4.6176866 4.6175248 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 213.0947984738 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= 0.742054 -0.669324 0.024801 -0.027314 Ang= -84.19 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273000 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -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 7 -0.000022006 -0.000043564 0.000063587 2 6 0.000008310 -0.000007098 -0.000011317 3 1 -0.000004836 0.000029126 -0.000006996 4 1 0.000014537 0.000011425 -0.000002544 5 1 -0.000000543 -0.000006982 -0.000017020 6 6 0.000014263 0.000000582 -0.000013050 7 1 -0.000007285 0.000022882 0.000003950 8 1 -0.000014169 -0.000009837 0.000007569 9 1 0.000002785 -0.000000302 -0.000012269 10 6 -0.000000004 0.000028015 0.000000444 11 1 -0.000005776 -0.000005917 -0.000018001 12 1 0.000002175 0.000003084 0.000000023 13 1 -0.000003014 -0.000004265 0.000006687 14 6 -0.000007580 0.000023180 -0.000008694 15 1 0.000029849 -0.000009480 0.000009352 16 1 0.000006406 -0.000020270 0.000013954 17 1 -0.000013112 -0.000010581 -0.000015676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063587 RMS 0.000016532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049228 RMS 0.000011032 Search for a local minimum. Step number 39 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -3.56D-07 DEPred=-8.28D-09 R= 4.30D+01 Trust test= 4.30D+01 RLast= 3.03D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 ITU= 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00050 0.00424 0.00618 0.00883 0.01979 Eigenvalues --- 0.03747 0.04268 0.05776 0.06551 0.06761 Eigenvalues --- 0.07007 0.08439 0.08989 0.09757 0.10175 Eigenvalues --- 0.11146 0.15285 0.15744 0.16656 0.18928 Eigenvalues --- 0.21231 0.22624 0.25624 0.27785 0.28834 Eigenvalues --- 0.29535 0.30959 0.33042 0.34075 0.35907 Eigenvalues --- 0.36643 0.37722 0.38441 0.38825 0.41821 Eigenvalues --- 0.44616 0.47691 0.51447 0.52889 0.61865 Eigenvalues --- 0.65829 0.80805 0.84316 1.02869 1.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-2.02256404D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05590 0.13056 0.03211 0.56890 0.21253 Iteration 1 RMS(Cart)= 0.00033716 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85221 0.00005 0.00017 0.00001 0.00018 2.85239 R2 2.85241 -0.00001 -0.00001 -0.00001 -0.00002 2.85238 R3 2.85238 0.00001 0.00002 0.00001 0.00003 2.85240 R4 2.85236 0.00002 0.00003 0.00001 0.00004 2.85240 R5 2.06003 0.00003 0.00007 0.00000 0.00008 2.06011 R6 2.06008 0.00001 0.00003 0.00000 0.00003 2.06011 R7 2.06007 0.00002 0.00003 0.00001 0.00004 2.06012 R8 2.06004 0.00002 0.00007 0.00000 0.00007 2.06011 R9 2.06006 0.00002 0.00005 0.00000 0.00005 2.06011 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06006 0.00002 0.00005 0.00000 0.00006 2.06011 R12 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R14 2.06002 0.00003 0.00010 0.00000 0.00009 2.06011 R15 2.06005 0.00002 0.00006 0.00001 0.00006 2.06012 R16 2.06005 0.00002 0.00006 0.00000 0.00006 2.06011 A1 1.91070 0.00000 -0.00007 0.00001 -0.00005 1.91065 A2 1.91069 0.00000 -0.00005 -0.00001 -0.00006 1.91063 A3 1.91070 0.00000 -0.00006 0.00000 -0.00007 1.91063 A4 1.91059 0.00000 0.00003 0.00000 0.00003 1.91062 A5 1.91059 0.00000 0.00005 -0.00001 0.00004 1.91063 A6 1.91053 0.00001 0.00009 0.00001 0.00010 1.91063 A7 1.90048 0.00001 0.00002 -0.00001 0.00001 1.90049 A8 1.90051 0.00001 -0.00001 -0.00001 -0.00002 1.90049 A9 1.90048 0.00000 0.00003 -0.00001 0.00002 1.90050 A10 1.92072 -0.00001 -0.00005 -0.00001 -0.00006 1.92066 A11 1.92067 -0.00001 0.00000 0.00001 0.00001 1.92068 A12 1.92062 -0.00001 0.00002 0.00002 0.00004 1.92065 A13 1.90045 0.00001 0.00006 -0.00002 0.00004 1.90049 A14 1.90058 -0.00001 -0.00010 0.00001 -0.00009 1.90049 A15 1.90058 -0.00001 -0.00009 0.00002 -0.00007 1.90051 A16 1.92067 0.00000 0.00001 -0.00002 -0.00001 1.92066 A17 1.92064 0.00000 0.00002 0.00001 0.00002 1.92067 A18 1.92056 0.00001 0.00010 0.00000 0.00010 1.92065 A19 1.90051 0.00000 0.00001 -0.00003 -0.00001 1.90049 A20 1.90055 0.00000 -0.00005 0.00002 -0.00003 1.90052 A21 1.90046 0.00001 0.00004 -0.00001 0.00003 1.90050 A22 1.92063 0.00000 0.00004 -0.00001 0.00003 1.92066 A23 1.92064 0.00000 0.00000 0.00001 0.00001 1.92064 A24 1.92069 0.00000 -0.00004 0.00001 -0.00003 1.92066 A25 1.90047 0.00001 0.00004 -0.00002 0.00002 1.90049 A26 1.90038 0.00002 0.00011 -0.00002 0.00009 1.90048 A27 1.90052 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A28 1.92079 -0.00002 -0.00013 0.00001 -0.00012 1.92067 A29 1.92060 0.00000 0.00004 0.00000 0.00005 1.92065 A30 1.92070 -0.00001 -0.00004 0.00002 -0.00002 1.92068 D1 -1.04671 0.00000 -0.00046 -0.00005 -0.00052 -1.04723 D2 1.04775 0.00000 -0.00052 -0.00008 -0.00060 1.04716 D3 -3.14109 0.00000 -0.00049 -0.00006 -0.00055 3.14154 D4 1.04771 0.00000 -0.00049 -0.00005 -0.00054 1.04717 D5 -3.14101 -0.00001 -0.00055 -0.00008 -0.00062 3.14155 D6 -1.04667 -0.00001 -0.00051 -0.00006 -0.00057 -1.04725 D7 -3.14113 0.00000 -0.00044 -0.00005 -0.00049 3.14156 D8 -1.04667 0.00000 -0.00050 -0.00007 -0.00057 -1.04724 D9 1.04767 0.00000 -0.00047 -0.00006 -0.00052 1.04715 D10 1.04736 0.00000 -0.00017 0.00002 -0.00015 1.04721 D11 -3.14140 0.00000 -0.00018 -0.00001 -0.00019 -3.14159 D12 -1.04703 0.00000 -0.00017 0.00001 -0.00016 -1.04720 D13 -1.04712 0.00001 -0.00009 0.00002 -0.00007 -1.04719 D14 1.04731 0.00001 -0.00010 0.00000 -0.00011 1.04720 D15 -3.14151 0.00001 -0.00010 0.00002 -0.00008 3.14159 D16 -3.14133 0.00000 -0.00026 0.00002 -0.00024 -3.14157 D17 -1.04691 -0.00001 -0.00027 -0.00001 -0.00028 -1.04719 D18 1.04746 0.00000 -0.00026 0.00001 -0.00025 1.04721 D19 1.04772 0.00000 -0.00055 0.00002 -0.00053 1.04719 D20 -3.14107 0.00000 -0.00053 0.00001 -0.00052 -3.14159 D21 -1.04663 0.00000 -0.00059 0.00003 -0.00055 -1.04718 D22 -3.14098 -0.00001 -0.00064 0.00003 -0.00061 -3.14159 D23 -1.04658 0.00000 -0.00062 0.00002 -0.00060 -1.04718 D24 1.04786 -0.00001 -0.00068 0.00004 -0.00063 1.04722 D25 -1.04673 0.00000 -0.00050 0.00003 -0.00048 -1.04720 D26 1.04767 0.00000 -0.00048 0.00002 -0.00046 1.04720 D27 -3.14108 0.00000 -0.00054 0.00004 -0.00050 -3.14158 D28 1.04753 0.00000 -0.00035 -0.00002 -0.00037 1.04716 D29 -3.14118 0.00000 -0.00042 -0.00003 -0.00045 3.14155 D30 -1.04679 0.00000 -0.00042 -0.00001 -0.00043 -1.04722 D31 -1.04696 0.00000 -0.00026 -0.00003 -0.00029 -1.04725 D32 1.04751 0.00000 -0.00033 -0.00004 -0.00037 1.04714 D33 -3.14129 0.00000 -0.00033 -0.00002 -0.00035 3.14155 D34 -3.14121 0.00000 -0.00039 -0.00003 -0.00042 3.14156 D35 -1.04674 0.00000 -0.00046 -0.00004 -0.00050 -1.04724 D36 1.04765 0.00000 -0.00046 -0.00002 -0.00048 1.04717 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.001043 0.000006 NO RMS Displacement 0.000337 0.000004 NO Predicted change in Energy=-3.397973D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195115 0.073174 -0.000002 2 6 0 0.308044 0.784704 -1.232440 3 1 0 -0.060647 1.810586 -1.222947 4 1 0 1.398152 0.779300 -1.222777 5 1 0 -0.060396 0.263360 -2.116134 6 6 0 0.307879 0.784800 1.232443 7 1 0 -0.060799 1.810687 1.222810 8 1 0 -0.060720 0.263542 2.116120 9 1 0 1.397990 0.779371 1.222963 10 6 0 -1.704543 0.073057 -0.000096 11 1 0 -2.057393 -0.442728 -0.893359 12 1 0 -2.057531 -0.442648 0.893163 13 1 0 -2.057574 1.104480 -0.000180 14 6 0 0.308136 -1.349885 0.000091 15 1 0 1.398243 -1.338741 0.000120 16 1 0 -0.060436 -1.854518 0.893379 17 1 0 -0.060365 -1.854643 -0.893154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509421 0.000000 3 H 2.128915 1.090164 0.000000 4 H 2.128919 1.090164 1.786518 0.000000 5 H 2.128929 1.090167 1.786531 1.786517 0.000000 6 C 1.509416 2.464884 2.686445 2.686416 3.408885 7 H 2.128911 2.686436 2.445756 3.028728 3.680050 8 H 2.128914 3.408879 3.680043 3.680020 4.232255 9 H 2.128930 2.686451 3.028779 2.445740 3.680045 10 C 1.509427 2.464877 2.686404 3.408877 2.686457 11 H 2.128925 2.686421 3.028704 3.680035 2.445759 12 H 2.128945 3.408890 3.680018 4.232269 3.680063 13 H 2.128930 2.686423 2.445703 3.680017 3.028773 14 C 1.509423 2.464874 3.408871 2.686442 2.686408 15 H 2.128918 2.686403 3.680016 2.445726 3.028678 16 H 2.128911 3.408868 4.232236 3.680026 3.680024 17 H 2.128933 2.686447 3.680037 3.028792 2.445735 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090166 1.786523 0.000000 9 H 1.090166 1.786527 1.786518 0.000000 10 C 2.464868 2.686401 2.686412 3.408881 0.000000 11 H 3.408867 3.680006 3.680012 4.232260 1.090164 12 H 2.686430 3.028717 2.445727 3.680044 1.090167 13 H 2.686433 2.445719 3.028750 3.680041 1.090167 14 C 2.464868 3.408866 2.686406 2.686434 2.464881 15 H 2.686437 3.680037 3.028752 2.445760 3.408879 16 H 2.686377 3.679980 2.445664 3.028697 2.686435 17 H 3.408875 4.232251 3.680005 3.680052 2.686429 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 H 1.786511 1.786524 0.000000 14 C 2.686431 2.686454 3.408884 0.000000 15 H 3.680023 3.680065 4.232257 1.090165 0.000000 16 H 3.028766 2.445765 3.680038 1.090166 1.786528 17 H 2.445736 3.028750 3.680035 1.090165 1.786514 16 17 16 H 0.000000 17 H 1.786533 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 7 0 0.000004 0.000001 -0.000005 2 6 0 1.180824 -0.708320 -0.618305 3 1 0 0.815768 -1.436969 -1.342364 4 1 0 1.813278 0.027612 -1.115159 5 1 0 1.741766 -1.212469 0.168868 6 6 0 -0.786549 0.703226 -1.079425 7 1 0 -1.136333 -0.036371 -1.799915 8 1 0 -1.636281 1.211147 -0.622879 9 1 0 -0.138812 1.428208 -1.572678 10 6 0 -0.885286 -1.007790 0.692087 11 1 0 -0.308328 -1.509655 1.469073 12 1 0 -1.734273 -0.486598 1.134857 13 1 0 -1.234276 -1.734104 -0.042174 14 6 0 0.491011 1.012885 1.005647 15 1 0 1.128876 1.735428 0.496217 16 1 0 -0.368663 1.518421 1.445937 17 1 0 1.057256 0.495336 1.780224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174786 4.6174691 4.6174317 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 213.0905092768 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= 0.716285 0.593170 -0.059419 0.362704 Ang= 88.50 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271232 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -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 7 0.000008932 0.000006673 0.000010289 2 6 -0.000002019 0.000003353 0.000005416 3 1 0.000002125 -0.000003473 -0.000003529 4 1 -0.000000460 0.000003018 -0.000002542 5 1 0.000003769 0.000001632 -0.000000391 6 6 -0.000002120 -0.000000947 -0.000004511 7 1 -0.000003280 -0.000001817 0.000001202 8 1 0.000000729 0.000004389 0.000000123 9 1 -0.000005219 -0.000002705 -0.000004112 10 6 0.000002158 -0.000002871 -0.000008067 11 1 -0.000002324 -0.000003745 0.000001593 12 1 -0.000000342 0.000001712 -0.000002781 13 1 -0.000006589 -0.000001043 0.000000028 14 6 -0.000005368 0.000009410 -0.000002622 15 1 0.000004878 -0.000006000 0.000007124 16 1 0.000006872 -0.000003162 -0.000001537 17 1 -0.000001742 -0.000004424 0.000004318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010289 RMS 0.000004293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010269 RMS 0.000003584 Search for a local minimum. Step number 40 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 1.77D-06 DEPred=-3.40D-08 R=-5.20D+01 Trust test=-5.20D+01 RLast= 2.73D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 ITU= -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00224 0.00280 0.00756 0.01416 0.02486 Eigenvalues --- 0.03472 0.04357 0.05103 0.05929 0.06733 Eigenvalues --- 0.07206 0.08992 0.09328 0.09905 0.10727 Eigenvalues --- 0.11299 0.13589 0.16442 0.17619 0.22544 Eigenvalues --- 0.25463 0.26264 0.27572 0.30662 0.31083 Eigenvalues --- 0.31641 0.33659 0.34988 0.36591 0.38102 Eigenvalues --- 0.38823 0.39218 0.40327 0.44010 0.47195 Eigenvalues --- 0.49366 0.53673 0.56990 0.62841 0.66813 Eigenvalues --- 0.70183 0.84881 1.01513 1.11845 2.36644 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.13553128D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.30828 0.01828 0.08848 0.02626 0.55869 Iteration 1 RMS(Cart)= 0.00004773 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 2.85239 0.00000 0.00000 0.00002 0.00002 2.85241 R2 2.85238 -0.00001 0.00001 -0.00001 -0.00001 2.85238 R3 2.85240 0.00001 -0.00001 0.00002 0.00002 2.85242 R4 2.85240 0.00001 -0.00001 0.00003 0.00003 2.85242 R5 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R6 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06010 R7 2.06012 0.00000 -0.00001 0.00002 0.00001 2.06012 R8 2.06011 0.00000 -0.00001 0.00001 0.00001 2.06012 R9 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R10 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06010 R12 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R13 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R16 2.06011 0.00000 0.00000 0.00002 0.00001 2.06013 A1 1.91065 0.00000 -0.00001 0.00002 0.00001 1.91066 A2 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A3 1.91063 0.00000 0.00000 0.00002 0.00002 1.91066 A4 1.91062 0.00000 0.00000 -0.00003 -0.00002 1.91060 A5 1.91063 0.00000 0.00000 -0.00005 -0.00005 1.91058 A6 1.91063 0.00000 0.00000 0.00005 0.00005 1.91068 A7 1.90049 0.00000 0.00001 -0.00003 -0.00002 1.90047 A8 1.90049 0.00000 0.00001 0.00000 0.00000 1.90050 A9 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A10 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A11 1.92068 0.00000 -0.00001 0.00003 0.00002 1.92070 A12 1.92065 0.00000 -0.00001 0.00002 0.00001 1.92067 A13 1.90049 0.00000 0.00001 0.00001 0.00002 1.90050 A14 1.90049 0.00001 0.00000 0.00000 0.00000 1.90049 A15 1.90051 -0.00001 -0.00001 0.00000 -0.00001 1.90050 A16 1.92066 0.00000 0.00001 -0.00001 0.00000 1.92066 A17 1.92067 0.00000 0.00000 0.00001 0.00001 1.92068 A18 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A19 1.90049 0.00000 0.00001 -0.00006 -0.00005 1.90044 A20 1.90052 0.00000 -0.00002 0.00002 0.00001 1.90052 A21 1.90050 0.00001 0.00001 0.00003 0.00003 1.90053 A22 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A23 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A24 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A25 1.90049 0.00001 0.00001 0.00004 0.00005 1.90054 A26 1.90048 0.00001 0.00002 -0.00004 -0.00002 1.90045 A27 1.90051 0.00000 -0.00001 0.00004 0.00004 1.90054 A28 1.92067 -0.00001 -0.00001 -0.00003 -0.00004 1.92063 A29 1.92065 0.00000 0.00000 -0.00002 -0.00001 1.92064 A30 1.92068 -0.00001 -0.00001 0.00000 -0.00001 1.92067 D1 -1.04723 0.00000 0.00003 0.00003 0.00005 -1.04718 D2 1.04716 0.00000 0.00004 -0.00001 0.00003 1.04719 D3 3.14154 0.00000 0.00003 0.00001 0.00004 3.14159 D4 1.04717 0.00000 0.00003 0.00000 0.00002 1.04719 D5 3.14155 0.00000 0.00004 -0.00004 0.00000 3.14155 D6 -1.04725 0.00000 0.00003 -0.00002 0.00001 -1.04723 D7 3.14156 0.00000 0.00002 0.00007 0.00009 -3.14153 D8 -1.04724 0.00000 0.00004 0.00003 0.00007 -1.04717 D9 1.04715 0.00000 0.00003 0.00005 0.00008 1.04723 D10 1.04721 0.00000 -0.00002 0.00003 0.00001 1.04722 D11 -3.14159 0.00000 -0.00001 0.00003 0.00002 -3.14157 D12 -1.04720 0.00000 -0.00002 0.00001 -0.00001 -1.04721 D13 -1.04719 0.00000 -0.00002 0.00005 0.00003 -1.04716 D14 1.04720 0.00000 -0.00001 0.00005 0.00004 1.04724 D15 3.14159 0.00000 -0.00002 0.00002 0.00001 -3.14158 D16 -3.14157 0.00000 -0.00002 0.00004 0.00001 -3.14156 D17 -1.04719 0.00000 -0.00001 0.00004 0.00003 -1.04716 D18 1.04721 0.00000 -0.00002 0.00001 0.00000 1.04720 D19 1.04719 0.00000 -0.00003 0.00009 0.00006 1.04725 D20 -3.14159 0.00000 -0.00003 0.00008 0.00005 -3.14154 D21 -1.04718 0.00000 -0.00004 0.00010 0.00006 -1.04712 D22 -3.14159 0.00000 -0.00004 0.00009 0.00005 -3.14153 D23 -1.04718 0.00000 -0.00004 0.00008 0.00004 -1.04714 D24 1.04722 0.00000 -0.00005 0.00010 0.00005 1.04728 D25 -1.04720 0.00000 -0.00003 0.00004 0.00001 -1.04720 D26 1.04720 0.00000 -0.00003 0.00003 0.00000 1.04720 D27 -3.14158 0.00000 -0.00004 0.00005 0.00001 -3.14157 D28 1.04716 0.00000 0.00000 0.00003 0.00003 1.04719 D29 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D30 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04723 D31 -1.04725 0.00000 0.00000 0.00003 0.00003 -1.04721 D32 1.04714 0.00000 0.00001 -0.00001 0.00000 1.04714 D33 3.14155 0.00000 0.00000 0.00000 0.00000 3.14155 D34 3.14156 0.00000 0.00000 0.00007 0.00007 -3.14156 D35 -1.04724 0.00000 0.00000 0.00003 0.00003 -1.04721 D36 1.04717 0.00000 -0.00001 0.00004 0.00003 1.04720 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-8.312563D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195122 0.073172 -0.000026 2 6 0 0.308029 0.784725 -1.232466 3 1 0 -0.060632 1.810614 -1.222912 4 1 0 1.398132 0.779301 -1.222829 5 1 0 -0.060454 0.263407 -2.116161 6 6 0 0.307869 0.784774 1.232432 7 1 0 -0.060812 1.810664 1.222843 8 1 0 -0.060709 0.263484 2.116095 9 1 0 1.397977 0.779336 1.222948 10 6 0 -1.704558 0.073089 -0.000100 11 1 0 -2.057379 -0.442730 -0.893351 12 1 0 -2.057552 -0.442580 0.893173 13 1 0 -2.057598 1.104505 -0.000220 14 6 0 0.308168 -1.349887 0.000106 15 1 0 1.398279 -1.338774 0.000188 16 1 0 -0.060419 -1.854490 0.893406 17 1 0 -0.060292 -1.854711 -0.893127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509429 0.000000 3 H 2.128907 1.090161 0.000000 4 H 2.128926 1.090159 1.786505 0.000000 5 H 2.128932 1.090169 1.786545 1.786523 0.000000 6 C 1.509414 2.464897 2.686420 2.686449 3.408894 7 H 2.128926 2.686472 2.445754 3.028784 3.680074 8 H 2.128909 3.408888 3.680024 3.680041 4.232256 9 H 2.128919 2.686460 3.028746 2.445776 3.680061 10 C 1.509435 2.464884 2.686401 3.408883 2.686449 11 H 2.128893 2.686410 3.028724 3.680010 2.445731 12 H 2.128955 3.408899 3.679998 4.232282 3.680069 13 H 2.128958 2.686425 2.445698 3.680027 3.028734 14 C 1.509437 2.464914 3.408894 2.686454 2.686482 15 H 2.128971 2.686508 3.680087 2.445815 3.028831 16 H 2.128907 3.408891 4.232232 3.680037 3.680079 17 H 2.128977 2.686529 3.680132 3.028816 2.445862 6 7 8 9 10 6 C 0.000000 7 H 1.090169 0.000000 8 H 1.090162 1.786523 0.000000 9 H 1.090162 1.786533 1.786499 0.000000 10 C 2.464851 2.686384 2.686405 3.408863 0.000000 11 H 3.408829 3.679992 3.679972 4.232215 1.090160 12 H 2.686393 3.028657 2.445699 3.680014 1.090164 13 H 2.686465 2.445751 3.028807 3.680064 1.090163 14 C 2.464834 3.408858 2.686345 2.686376 2.464940 15 H 2.686423 3.680052 3.028686 2.445716 3.408951 16 H 2.686314 3.679929 2.445564 3.028622 2.686467 17 H 3.408874 4.232293 3.679969 3.680017 2.686544 11 12 13 14 15 11 H 0.000000 12 H 1.786525 0.000000 13 H 1.786510 1.786512 0.000000 14 C 2.686450 2.686524 3.408943 0.000000 15 H 3.680064 3.680129 4.232339 1.090167 0.000000 16 H 3.028765 2.445819 3.680074 1.090168 1.786505 17 H 2.445822 3.028866 3.680146 1.090172 1.786514 16 17 16 H 0.000000 17 H 1.786533 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 7 0 -0.000008 -0.000016 0.000008 2 6 0 -0.690269 -1.298759 -0.339377 3 1 0 -1.579122 -1.081646 -0.932042 4 1 0 -0.004062 -1.924450 -0.910410 5 1 0 -0.971813 -1.801207 0.586230 6 6 0 0.395858 0.707150 -1.273388 7 1 0 -0.501444 0.908697 -1.858790 8 1 0 0.893095 1.642950 -1.017482 9 1 0 1.073650 0.065897 -1.837167 10 6 0 -0.939419 0.877196 0.791464 11 1 0 -1.218984 0.357843 1.708287 12 1 0 -0.431884 1.811732 1.031271 13 1 0 -1.826389 1.077332 0.190060 14 6 0 1.233822 -0.285586 0.821295 15 1 0 1.905124 -0.919136 0.241267 16 1 0 1.724506 0.657981 1.060828 17 1 0 0.937419 -0.795887 1.737927 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175363 4.6174379 4.6172843 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 213.0897450841 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= 0.734245 0.109893 -0.032130 0.669160 Ang= 85.51 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274261 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -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 7 -0.000005213 0.000001815 0.000000294 2 6 0.000001601 -0.000008937 0.000006940 3 1 -0.000002032 0.000002558 -0.000000835 4 1 0.000006922 0.000000473 0.000000315 5 1 -0.000002379 0.000006317 0.000002492 6 6 0.000006919 0.000006221 0.000001035 7 1 0.000001123 -0.000003965 0.000002414 8 1 -0.000001155 -0.000003747 0.000002433 9 1 0.000000480 0.000002276 -0.000000299 10 6 0.000010004 -0.000006431 -0.000006884 11 1 -0.000005376 -0.000000321 -0.000001690 12 1 0.000003113 -0.000003103 -0.000001811 13 1 0.000002098 0.000001395 0.000003135 14 6 -0.000014809 -0.000005577 -0.000001521 15 1 -0.000003158 0.000004960 0.000000241 16 1 0.000002001 -0.000004516 -0.000006362 17 1 -0.000000141 0.000010582 0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014809 RMS 0.000004714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011061 RMS 0.000004067 Search for a local minimum. Step number 41 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -3.03D-06 DEPred=-8.31D-10 R= 3.64D+03 TightC=F SS= 1.41D+00 RLast= 2.76D-04 DXNew= 8.4090D-02 8.2792D-04 Trust test= 3.64D+03 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 ITU= 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00161 0.00337 0.01034 0.02010 0.04063 Eigenvalues --- 0.04581 0.04961 0.06190 0.06688 0.07499 Eigenvalues --- 0.08270 0.09036 0.09359 0.10393 0.10869 Eigenvalues --- 0.12284 0.15985 0.16359 0.18745 0.20100 Eigenvalues --- 0.23369 0.26129 0.26317 0.29539 0.32186 Eigenvalues --- 0.32858 0.34635 0.35267 0.37032 0.37831 Eigenvalues --- 0.38481 0.40188 0.41432 0.42533 0.45154 Eigenvalues --- 0.48212 0.51827 0.55775 0.62812 0.63627 Eigenvalues --- 0.66134 0.80757 0.85675 1.08970 1.43718 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.54606655D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.14791 0.55282 0.01517 0.26643 0.01767 Iteration 1 RMS(Cart)= 0.00005340 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 2.85241 -0.00001 -0.00001 -0.00001 -0.00002 2.85239 R2 2.85238 0.00001 0.00000 0.00001 0.00001 2.85239 R3 2.85242 -0.00001 -0.00003 0.00000 -0.00003 2.85239 R4 2.85242 -0.00001 -0.00002 0.00000 -0.00002 2.85240 R5 2.06011 0.00000 0.00001 0.00000 0.00001 2.06011 R6 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R7 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06012 R8 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R9 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R11 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R12 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R13 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R14 2.06012 0.00000 0.00000 0.00000 0.00001 2.06012 R15 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R16 2.06013 -0.00001 -0.00001 0.00000 -0.00001 2.06012 A1 1.91066 -0.00001 0.00000 -0.00002 -0.00002 1.91064 A2 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91066 0.00000 -0.00004 0.00002 -0.00001 1.91064 A4 1.91060 0.00000 0.00003 0.00000 0.00003 1.91063 A5 1.91058 0.00001 0.00005 0.00000 0.00005 1.91063 A6 1.91068 -0.00001 -0.00004 -0.00001 -0.00005 1.91063 A7 1.90047 0.00000 0.00001 0.00002 0.00003 1.90050 A8 1.90050 0.00000 0.00000 0.00002 0.00002 1.90052 A9 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90049 A10 1.92065 0.00000 0.00002 -0.00002 0.00000 1.92064 A11 1.92070 0.00000 -0.00003 -0.00001 -0.00004 1.92066 A12 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92065 A13 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A14 1.90049 0.00000 -0.00001 0.00001 0.00001 1.90049 A15 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A16 1.92066 0.00000 0.00000 0.00001 0.00001 1.92068 A17 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A18 1.92063 0.00000 0.00002 0.00000 0.00002 1.92065 A19 1.90044 0.00001 0.00005 0.00002 0.00007 1.90051 A20 1.90052 -0.00001 -0.00002 -0.00001 -0.00003 1.90049 A21 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90052 A22 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A23 1.92065 0.00000 0.00000 0.00001 0.00000 1.92066 A24 1.92065 0.00000 0.00000 -0.00002 -0.00001 1.92064 A25 1.90054 -0.00001 -0.00003 0.00000 -0.00002 1.90052 A26 1.90045 0.00001 0.00003 0.00001 0.00004 1.90049 A27 1.90054 -0.00001 -0.00004 0.00000 -0.00004 1.90050 A28 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92064 A29 1.92064 0.00001 0.00001 0.00002 0.00003 1.92066 A30 1.92067 0.00000 0.00001 -0.00002 -0.00001 1.92065 D1 -1.04718 0.00000 -0.00005 0.00003 -0.00002 -1.04720 D2 1.04719 0.00000 -0.00002 0.00003 0.00000 1.04719 D3 3.14159 0.00000 -0.00002 0.00003 0.00001 3.14159 D4 1.04719 0.00000 -0.00001 0.00002 0.00000 1.04719 D5 3.14155 0.00000 0.00001 0.00002 0.00003 3.14158 D6 -1.04723 0.00001 0.00001 0.00002 0.00003 -1.04720 D7 -3.14153 -0.00001 -0.00008 0.00002 -0.00006 3.14159 D8 -1.04717 0.00000 -0.00006 0.00002 -0.00004 -1.04721 D9 1.04723 0.00000 -0.00006 0.00002 -0.00004 1.04719 D10 1.04722 0.00000 0.00000 -0.00004 -0.00004 1.04718 D11 -3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14159 D12 -1.04721 0.00000 0.00001 -0.00002 -0.00001 -1.04721 D13 -1.04716 0.00000 -0.00001 -0.00003 -0.00005 -1.04721 D14 1.04724 0.00000 -0.00002 -0.00001 -0.00004 1.04720 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 -3.14156 0.00000 -0.00002 -0.00002 -0.00004 3.14159 D17 -1.04716 0.00000 -0.00003 0.00000 -0.00002 -1.04718 D18 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D19 1.04725 0.00000 -0.00008 0.00000 -0.00008 1.04717 D20 -3.14154 0.00000 -0.00008 0.00000 -0.00008 3.14157 D21 -1.04712 0.00000 -0.00010 -0.00002 -0.00012 -1.04724 D22 -3.14153 0.00000 -0.00007 -0.00002 -0.00009 3.14156 D23 -1.04714 0.00000 -0.00006 -0.00002 -0.00009 -1.04722 D24 1.04728 0.00000 -0.00008 -0.00004 -0.00013 1.04715 D25 -1.04720 0.00000 -0.00002 -0.00002 -0.00004 -1.04723 D26 1.04720 0.00000 -0.00001 -0.00002 -0.00004 1.04716 D27 -3.14157 0.00000 -0.00003 -0.00004 -0.00008 3.14154 D28 1.04719 0.00000 -0.00002 0.00001 0.00000 1.04719 D29 3.14155 0.00000 0.00001 0.00001 0.00002 3.14158 D30 -1.04723 0.00000 0.00001 -0.00001 0.00001 -1.04722 D31 -1.04721 0.00000 -0.00002 0.00002 0.00000 -1.04721 D32 1.04714 0.00000 0.00001 0.00001 0.00003 1.04717 D33 3.14155 0.00000 0.00001 0.00000 0.00001 3.14156 D34 -3.14156 0.00000 -0.00006 0.00002 -0.00004 3.14158 D35 -1.04721 0.00000 -0.00003 0.00002 -0.00001 -1.04722 D36 1.04720 0.00000 -0.00003 0.00000 -0.00003 1.04717 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.801261D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195117 0.073174 -0.000003 2 6 0 0.308044 0.784712 -1.232436 3 1 0 -0.060625 1.810603 -1.222939 4 1 0 1.398153 0.779300 -1.222812 5 1 0 -0.060432 0.263389 -2.116128 6 6 0 0.307876 0.784812 1.232440 7 1 0 -0.060778 1.810706 1.222792 8 1 0 -0.060721 0.263564 2.116123 9 1 0 1.397986 0.779370 1.222954 10 6 0 -1.704536 0.073052 -0.000112 11 1 0 -2.057392 -0.442710 -0.893388 12 1 0 -2.057505 -0.442689 0.893135 13 1 0 -2.057596 1.104464 -0.000135 14 6 0 0.308136 -1.349888 0.000105 15 1 0 1.398249 -1.338775 0.000173 16 1 0 -0.060451 -1.854537 0.893374 17 1 0 -0.060362 -1.854645 -0.893143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509420 0.000000 3 H 2.128925 1.090165 0.000000 4 H 2.128940 1.090165 1.786510 0.000000 5 H 2.128922 1.090166 1.786521 1.786518 0.000000 6 C 1.509419 2.464877 2.686434 2.686447 3.408877 7 H 2.128918 2.686418 2.445731 3.028739 3.680024 8 H 2.128919 3.408875 3.680035 3.680052 4.232250 9 H 2.128923 2.686437 3.028759 2.445766 3.680039 10 C 1.509419 2.464865 2.686416 3.408880 2.686416 11 H 2.128930 2.686411 3.028713 3.680030 2.445714 12 H 2.128920 3.408869 3.680030 4.232265 3.680015 13 H 2.128941 2.686458 2.445766 3.680064 3.028778 14 C 1.509426 2.464888 3.408888 2.686467 2.686437 15 H 2.128947 2.686461 3.680068 2.445800 3.028764 16 H 2.128926 3.408885 4.232261 3.680064 3.680043 17 H 2.128931 2.686456 3.680055 3.028798 2.445764 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090164 1.786530 0.000000 9 H 1.090165 1.786518 1.786514 0.000000 10 C 2.464870 2.686424 2.686423 3.408873 0.000000 11 H 3.408878 3.680023 3.680037 4.232260 1.090166 12 H 2.686432 3.028759 2.445739 3.680031 1.090167 13 H 2.686424 2.445732 3.028724 3.680038 1.090167 14 C 2.464872 3.408873 2.686413 2.686424 2.464874 15 H 2.686451 3.680053 3.028750 2.445758 3.408890 16 H 2.686409 3.680017 2.445704 3.028717 2.686435 17 H 3.408877 4.232255 3.680013 3.680039 2.686416 11 12 13 14 15 11 H 0.000000 12 H 1.786523 0.000000 13 H 1.786520 1.786509 0.000000 14 C 2.686452 2.686405 3.408890 0.000000 15 H 3.680060 3.680026 4.232291 1.090170 0.000000 16 H 3.028787 2.445719 3.680032 1.090165 1.786512 17 H 2.445749 3.028695 3.680046 1.090166 1.786528 16 17 16 H 0.000000 17 H 1.786518 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 7 0 -0.000002 -0.000003 0.000003 2 6 0 -1.132751 -0.279315 0.957715 3 1 0 -1.997743 -0.623586 0.390507 4 1 0 -0.817521 -1.049086 1.662373 5 1 0 -1.377635 0.638791 1.492108 6 6 0 0.350011 -1.263719 -0.747565 7 1 0 -0.526498 -1.600356 -1.301521 8 1 0 1.168300 -1.051455 -1.435900 9 1 0 0.653767 -2.025840 -0.029678 10 6 0 -0.422837 1.065039 -0.982464 11 1 0 -0.673271 1.972698 -0.433011 12 1 0 0.401464 1.259234 -1.668963 13 1 0 -1.293314 0.710325 -1.534651 14 6 0 1.205577 0.477994 0.772315 15 1 0 1.502699 -0.297637 1.478421 16 1 0 2.017221 0.676705 0.072166 17 1 0 0.942547 1.390235 1.308126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174833 4.6174455 4.6174369 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 213.0904044265 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= 0.736618 0.647365 0.036267 0.192345 Ang= 85.11 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272643 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -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 7 -0.000015855 -0.000004110 0.000011023 2 6 0.000001678 0.000001395 0.000001120 3 1 -0.000000161 -0.000000342 -0.000000224 4 1 0.000001667 -0.000002396 -0.000001148 5 1 0.000004215 0.000002486 -0.000003449 6 6 0.000005121 -0.000002306 -0.000006876 7 1 0.000000961 -0.000001874 0.000001605 8 1 -0.000004778 0.000002638 0.000004053 9 1 -0.000000503 0.000001056 0.000001938 10 6 0.000002747 -0.000005372 -0.000002254 11 1 0.000004661 0.000004174 0.000001330 12 1 0.000000857 0.000001407 -0.000000209 13 1 -0.000000270 0.000001194 0.000000332 14 6 0.000001021 0.000002078 -0.000002578 15 1 -0.000003277 0.000002010 -0.000000565 16 1 -0.000002599 0.000001507 -0.000002585 17 1 0.000004516 -0.000003545 -0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015855 RMS 0.000003819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008131 RMS 0.000002446 Search for a local minimum. Step number 42 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= 1.62D-06 DEPred=-2.80D-09 R=-5.78D+02 Trust test=-5.78D+02 RLast= 3.37D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 ITU= -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00001 0.00340 0.00512 0.01270 0.01815 Eigenvalues --- 0.03866 0.04885 0.04949 0.06355 0.06919 Eigenvalues --- 0.08012 0.08735 0.09489 0.09948 0.11319 Eigenvalues --- 0.11819 0.15353 0.16918 0.19893 0.21090 Eigenvalues --- 0.21723 0.24890 0.28213 0.30769 0.31482 Eigenvalues --- 0.32278 0.32936 0.35200 0.36757 0.37360 Eigenvalues --- 0.38101 0.38957 0.41476 0.42320 0.45818 Eigenvalues --- 0.47554 0.54920 0.62035 0.65870 0.67878 Eigenvalues --- 0.74542 0.98575 1.16614 1.37125 1.86097 Eigenvalue 1 is 9.32D-06 Eigenvector: D10 D16 D22 D11 D24 1 0.25289 0.24511 0.23223 0.22712 0.22610 D17 D13 D29 D12 D18 1 0.21934 0.21809 0.21116 0.20873 0.20094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-4.95075659D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.71314 -0.00790 0.15922 0.00574 0.12980 Iteration 1 RMS(Cart)= 0.00003601 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 2.85239 0.00001 0.00000 -0.00002 -0.00002 2.85238 R2 2.85239 0.00000 -0.00001 0.00000 0.00000 2.85239 R3 2.85239 -0.00001 0.00000 -0.00001 -0.00001 2.85238 R4 2.85240 0.00000 0.00000 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 0.00002 0.00001 2.06013 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 -0.00001 0.00000 0.00000 0.00000 2.06012 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06012 0.00000 0.00000 0.00001 0.00001 2.06012 R14 2.06012 0.00000 0.00000 0.00000 0.00000 2.06013 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R16 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 A1 1.91064 0.00000 0.00001 -0.00004 -0.00003 1.91061 A2 1.91063 0.00000 0.00000 0.00002 0.00002 1.91064 A3 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A7 1.90050 0.00000 -0.00001 0.00002 0.00002 1.90052 A8 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A9 1.90049 0.00001 0.00000 0.00000 0.00000 1.90050 A10 1.92064 0.00000 0.00001 -0.00002 -0.00001 1.92063 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A13 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A14 1.90049 0.00000 0.00000 0.00003 0.00003 1.90052 A15 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A16 1.92068 0.00000 0.00000 0.00001 0.00001 1.92069 A17 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A18 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A19 1.90051 0.00000 0.00000 0.00002 0.00002 1.90053 A20 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A21 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.92066 0.00000 0.00000 0.00002 0.00002 1.92067 A24 1.92064 0.00000 0.00000 -0.00004 -0.00003 1.92060 A25 1.90052 0.00000 0.00000 0.00002 0.00002 1.90054 A26 1.90049 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90050 0.00001 0.00000 0.00000 0.00000 1.90050 A28 1.92064 0.00000 0.00000 -0.00003 -0.00002 1.92062 A29 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92067 A30 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 D1 -1.04720 0.00000 -0.00001 0.00006 0.00005 -1.04715 D2 1.04719 0.00000 -0.00001 0.00006 0.00005 1.04724 D3 3.14159 0.00000 -0.00001 0.00004 0.00004 -3.14156 D4 1.04719 0.00000 -0.00001 0.00005 0.00004 1.04723 D5 3.14158 0.00000 -0.00001 0.00004 0.00004 -3.14157 D6 -1.04720 0.00000 0.00000 0.00003 0.00003 -1.04718 D7 3.14159 0.00000 -0.00001 0.00006 0.00005 -3.14155 D8 -1.04721 0.00000 -0.00001 0.00005 0.00004 -1.04717 D9 1.04719 0.00000 -0.00001 0.00004 0.00003 1.04722 D10 1.04718 0.00000 0.00001 -0.00008 -0.00006 1.04712 D11 3.14159 0.00000 0.00000 -0.00005 -0.00005 3.14154 D12 -1.04721 0.00000 0.00001 -0.00004 -0.00003 -1.04724 D13 -1.04721 0.00000 0.00001 -0.00008 -0.00007 -1.04727 D14 1.04720 0.00000 0.00000 -0.00005 -0.00005 1.04715 D15 3.14159 0.00000 0.00000 -0.00004 -0.00003 3.14155 D16 3.14159 0.00000 0.00000 -0.00008 -0.00007 3.14152 D17 -1.04718 0.00000 0.00000 -0.00005 -0.00006 -1.04724 D18 1.04720 0.00000 0.00000 -0.00004 -0.00004 1.04716 D19 1.04717 0.00000 -0.00001 0.00001 0.00000 1.04717 D20 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14157 D21 -1.04724 0.00000 -0.00001 -0.00003 -0.00003 -1.04728 D22 3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14153 D23 -1.04722 0.00000 0.00000 -0.00002 -0.00002 -1.04724 D24 1.04715 0.00000 0.00000 -0.00006 -0.00006 1.04709 D25 -1.04723 0.00000 0.00000 -0.00002 -0.00001 -1.04725 D26 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D27 3.14154 0.00000 0.00001 -0.00005 -0.00004 3.14150 D28 1.04719 0.00000 0.00000 0.00002 0.00001 1.04721 D29 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D30 -1.04722 0.00000 0.00000 -0.00001 0.00000 -1.04722 D31 -1.04721 0.00000 -0.00001 0.00005 0.00004 -1.04717 D32 1.04717 0.00000 0.00000 0.00003 0.00003 1.04720 D33 3.14156 0.00000 0.00000 0.00002 0.00003 3.14158 D34 3.14158 0.00000 -0.00001 0.00005 0.00003 -3.14157 D35 -1.04722 0.00000 -0.00001 0.00002 0.00002 -1.04720 D36 1.04717 0.00000 0.00000 0.00002 0.00002 1.04719 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.063880D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195125 0.073164 -0.000005 2 6 0 0.308047 0.784716 -1.232416 3 1 0 -0.060578 1.810622 -1.222903 4 1 0 1.398164 0.779275 -1.222802 5 1 0 -0.060438 0.263424 -2.116123 6 6 0 0.307865 0.784826 1.232424 7 1 0 -0.060751 1.810735 1.222714 8 1 0 -0.060753 0.263634 2.116137 9 1 0 1.397975 0.779364 1.222946 10 6 0 -1.704538 0.073028 -0.000107 11 1 0 -2.057416 -0.442719 -0.893386 12 1 0 -2.057496 -0.442721 0.893139 13 1 0 -2.057609 1.104442 -0.000080 14 6 0 0.308136 -1.349893 0.000091 15 1 0 1.398251 -1.338795 0.000189 16 1 0 -0.060457 -1.854558 0.893351 17 1 0 -0.060349 -1.854644 -0.893169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509412 0.000000 3 H 2.128930 1.090165 0.000000 4 H 2.128942 1.090173 1.786507 0.000000 5 H 2.128919 1.090167 1.786523 1.786517 0.000000 6 C 1.509418 2.464841 2.686381 2.686433 3.408853 7 H 2.128909 2.686335 2.445618 3.028679 3.679947 8 H 2.128941 3.408863 3.679995 3.680060 4.232260 9 H 2.128918 2.686406 3.028704 2.445748 3.680020 10 C 1.509414 2.464870 2.686460 3.408890 2.686418 11 H 2.128942 2.686439 3.028777 3.680056 2.445740 12 H 2.128913 3.408868 3.680064 4.232265 3.680019 13 H 2.128939 2.686486 2.445837 3.680102 3.028802 14 C 1.509425 2.464879 3.408889 2.686445 2.686447 15 H 2.128961 2.686477 3.680077 2.445798 3.028804 16 H 2.128928 3.408878 4.232266 3.680049 3.680052 17 H 2.128932 2.686452 3.680068 3.028770 2.445777 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090169 1.786541 0.000000 9 H 1.090165 1.786507 1.786521 0.000000 10 C 2.464865 2.686439 2.686419 3.408865 0.000000 11 H 3.408884 3.680029 3.680058 4.232266 1.090168 12 H 2.686433 3.028808 2.445740 3.680020 1.090167 13 H 2.686390 2.445714 3.028657 3.680018 1.090171 14 C 2.464888 3.408880 2.686485 2.686422 2.464866 15 H 2.686468 3.680054 3.028813 2.445758 3.408892 16 H 2.686444 3.680062 2.445801 3.028730 2.686421 17 H 3.408890 4.232253 3.680085 3.680034 2.686417 11 12 13 14 15 11 H 0.000000 12 H 1.786525 0.000000 13 H 1.786534 1.786491 0.000000 14 C 2.686466 2.686394 3.408887 0.000000 15 H 3.680090 3.680013 4.232301 1.090171 0.000000 16 H 3.028789 2.445700 3.680016 1.090166 1.786499 17 H 2.445773 3.028699 3.680061 1.090169 1.786534 16 17 16 H 0.000000 17 H 1.786520 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 7 0 0.000005 -0.000001 0.000003 2 6 0 -0.852396 -0.585461 1.099537 3 1 0 -1.707860 0.068649 1.269187 4 1 0 -1.193314 -1.574587 0.793137 5 1 0 -0.254003 -0.661180 2.007643 6 6 0 -0.816515 0.110769 -1.264658 7 1 0 -1.672264 0.759442 -1.076571 8 1 0 -0.192412 0.534292 -2.051800 9 1 0 -1.157689 -0.883750 -1.552745 10 6 0 0.479516 1.370941 0.410999 11 1 0 1.067556 1.280054 1.324461 12 1 0 1.093623 1.784612 -0.389135 13 1 0 -0.386247 2.009944 0.585934 14 6 0 1.189394 -0.896249 -0.245875 15 1 0 0.832657 -1.882957 -0.541884 16 1 0 1.797958 -0.464952 -1.040919 17 1 0 1.771964 -0.969561 0.672659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175230 4.6174633 4.6174133 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 213.0905545672 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= 0.780842 -0.452553 -0.252936 0.348576 Ang= -77.32 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271304 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -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 7 0.000004503 0.000005077 0.000003595 2 6 0.000006098 -0.000005892 -0.000005287 3 1 -0.000003385 0.000000791 -0.000001268 4 1 -0.000005025 -0.000001008 0.000000536 5 1 0.000000118 0.000003340 -0.000001850 6 6 -0.000000379 -0.000006733 -0.000000107 7 1 0.000001039 0.000001595 0.000006086 8 1 0.000001218 0.000002959 -0.000003615 9 1 -0.000001484 -0.000002447 0.000001086 10 6 -0.000010800 0.000005910 0.000003983 11 1 0.000002539 0.000004380 0.000004744 12 1 0.000000809 -0.000002509 -0.000004474 13 1 0.000005492 -0.000005566 -0.000003922 14 6 0.000000628 0.000002933 0.000003392 15 1 -0.000004528 0.000003764 -0.000000874 16 1 -0.000003889 -0.000005203 -0.000001050 17 1 0.000007046 -0.000001390 -0.000000975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010800 RMS 0.000003969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008771 RMS 0.000003231 Search for a local minimum. Step number 43 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= 1.34D-06 DEPred=-5.06D-10 R=-2.64D+03 Trust test=-2.64D+03 RLast= 2.46D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 ITU= 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00004 0.00085 0.00578 0.00967 0.02481 Eigenvalues --- 0.03659 0.04918 0.05407 0.06841 0.07172 Eigenvalues --- 0.08081 0.08577 0.09631 0.11103 0.12082 Eigenvalues --- 0.12679 0.15310 0.17757 0.19637 0.22730 Eigenvalues --- 0.23997 0.25494 0.27854 0.29238 0.31183 Eigenvalues --- 0.32238 0.35045 0.36622 0.37737 0.38595 Eigenvalues --- 0.39854 0.41736 0.43641 0.45223 0.46018 Eigenvalues --- 0.49897 0.54945 0.58894 0.68956 0.72472 Eigenvalues --- 0.88573 0.89396 1.00874 1.41321 1.51737 Eigenvalue 1 is 3.77D-05 Eigenvector: D34 D31 D28 D7 D12 1 -0.29979 -0.26198 -0.25152 -0.22015 -0.21106 D8 D11 D35 D18 D15 1 -0.20765 -0.19550 -0.19192 -0.18885 -0.17904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.08143845D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.36591 0.64973 -0.29656 0.18725 0.09366 Iteration 1 RMS(Cart)= 0.00029482 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85238 0.00000 -0.00001 0.00005 0.00004 2.85241 R2 2.85239 0.00000 0.00000 -0.00009 -0.00009 2.85230 R3 2.85238 0.00000 0.00000 -0.00010 -0.00010 2.85228 R4 2.85240 0.00000 -0.00001 -0.00001 -0.00002 2.85238 R5 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06011 R6 2.06013 -0.00001 -0.00001 0.00009 0.00008 2.06021 R7 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R8 2.06011 0.00000 -0.00001 -0.00002 -0.00003 2.06009 R9 2.06012 -0.00001 -0.00001 -0.00002 -0.00002 2.06010 R10 2.06011 0.00000 0.00000 -0.00003 -0.00003 2.06008 R11 2.06012 -0.00001 -0.00001 0.00000 0.00000 2.06011 R12 2.06012 0.00000 0.00000 0.00004 0.00004 2.06016 R13 2.06012 -0.00001 0.00000 0.00007 0.00007 2.06020 R14 2.06013 0.00000 -0.00001 0.00003 0.00002 2.06014 R15 2.06012 0.00000 -0.00001 0.00002 0.00002 2.06013 R16 2.06012 0.00000 -0.00001 0.00006 0.00004 2.06016 A1 1.91061 0.00001 0.00002 -0.00004 -0.00002 1.91059 A2 1.91064 0.00000 0.00000 0.00004 0.00003 1.91068 A3 1.91064 0.00000 0.00000 0.00005 0.00005 1.91069 A4 1.91063 0.00000 0.00000 0.00003 0.00004 1.91067 A5 1.91065 -0.00001 0.00000 -0.00004 -0.00005 1.91060 A6 1.91063 0.00001 -0.00002 -0.00003 -0.00006 1.91057 A7 1.90052 0.00000 -0.00001 0.00020 0.00020 1.90071 A8 1.90052 0.00000 0.00000 0.00012 0.00012 1.90064 A9 1.90050 0.00000 0.00000 -0.00006 -0.00006 1.90044 A10 1.92063 0.00000 0.00002 -0.00008 -0.00006 1.92057 A11 1.92066 0.00000 -0.00001 0.00009 0.00008 1.92075 A12 1.92064 0.00000 0.00000 -0.00028 -0.00028 1.92037 A13 1.90048 0.00001 0.00000 0.00002 0.00002 1.90050 A14 1.90052 0.00000 -0.00001 -0.00007 -0.00007 1.90045 A15 1.90049 0.00000 0.00001 -0.00004 -0.00002 1.90047 A16 1.92069 0.00000 0.00000 0.00018 0.00018 1.92086 A17 1.92064 0.00000 0.00001 -0.00008 -0.00007 1.92056 A18 1.92065 0.00000 -0.00001 -0.00002 -0.00003 1.92063 A19 1.90053 0.00000 0.00000 0.00011 0.00011 1.90064 A20 1.90049 0.00000 0.00000 0.00003 0.00003 1.90052 A21 1.90052 0.00000 -0.00001 -0.00004 -0.00005 1.90047 A22 1.92066 0.00000 -0.00001 -0.00009 -0.00010 1.92056 A23 1.92067 0.00000 -0.00001 0.00008 0.00007 1.92074 A24 1.92060 0.00000 0.00003 -0.00010 -0.00007 1.92053 A25 1.90054 -0.00001 -0.00003 0.00024 0.00022 1.90075 A26 1.90050 0.00000 0.00000 -0.00014 -0.00015 1.90035 A27 1.90050 0.00001 -0.00001 0.00007 0.00006 1.90056 A28 1.92062 0.00000 0.00004 -0.00015 -0.00011 1.92051 A29 1.92067 0.00000 0.00000 0.00001 0.00000 1.92067 A30 1.92065 0.00000 0.00001 -0.00003 -0.00002 1.92063 D1 -1.04715 0.00000 0.00000 0.00023 0.00023 -1.04692 D2 1.04724 0.00000 0.00002 0.00033 0.00034 1.04758 D3 -3.14156 0.00000 0.00002 0.00003 0.00004 -3.14151 D4 1.04723 0.00000 0.00002 0.00026 0.00028 1.04752 D5 -3.14157 0.00000 0.00004 0.00036 0.00040 -3.14117 D6 -1.04718 0.00000 0.00003 0.00006 0.00010 -1.04708 D7 -3.14155 0.00000 -0.00001 0.00027 0.00026 -3.14129 D8 -1.04717 0.00000 0.00001 0.00037 0.00038 -1.04679 D9 1.04722 0.00000 0.00001 0.00007 0.00008 1.04730 D10 1.04712 0.00000 0.00005 0.00001 0.00006 1.04717 D11 3.14154 0.00000 0.00004 0.00020 0.00024 -3.14140 D12 -1.04724 0.00000 0.00004 0.00012 0.00015 -1.04709 D13 -1.04727 0.00000 0.00004 -0.00003 0.00001 -1.04727 D14 1.04715 0.00000 0.00003 0.00016 0.00019 1.04735 D15 3.14155 0.00000 0.00003 0.00008 0.00010 -3.14153 D16 3.14152 0.00000 0.00006 0.00002 0.00008 -3.14159 D17 -1.04724 0.00000 0.00005 0.00021 0.00026 -1.04698 D18 1.04716 0.00000 0.00005 0.00013 0.00018 1.04734 D19 1.04717 0.00000 0.00003 -0.00004 -0.00001 1.04716 D20 3.14157 0.00000 0.00003 -0.00007 -0.00004 3.14153 D21 -1.04728 0.00000 0.00005 -0.00019 -0.00013 -1.04741 D22 3.14153 0.00000 0.00006 -0.00005 0.00001 3.14154 D23 -1.04724 0.00000 0.00006 -0.00008 -0.00002 -1.04727 D24 1.04709 0.00000 0.00008 -0.00020 -0.00012 1.04698 D25 -1.04725 0.00000 0.00005 -0.00011 -0.00006 -1.04730 D26 1.04716 0.00000 0.00004 -0.00013 -0.00009 1.04708 D27 3.14150 0.00000 0.00007 -0.00025 -0.00018 3.14132 D28 1.04721 0.00000 0.00002 0.00073 0.00074 1.04795 D29 3.14157 0.00000 0.00005 0.00061 0.00066 -3.14096 D30 -1.04722 0.00001 0.00004 0.00053 0.00058 -1.04665 D31 -1.04717 0.00000 -0.00001 0.00077 0.00076 -1.04641 D32 1.04720 0.00000 0.00002 0.00066 0.00068 1.04787 D33 3.14158 0.00000 0.00002 0.00058 0.00060 -3.14100 D34 -3.14157 0.00000 0.00000 0.00078 0.00078 -3.14079 D35 -1.04720 0.00000 0.00003 0.00067 0.00069 -1.04651 D36 1.04719 0.00000 0.00003 0.00059 0.00061 1.04780 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001531 0.000006 NO RMS Displacement 0.000295 0.000004 NO Predicted change in Energy=-3.111087D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195149 0.073208 -0.000009 2 6 0 0.307983 0.784803 -1.232437 3 1 0 -0.060362 1.810807 -1.222960 4 1 0 1.398145 0.779133 -1.223146 5 1 0 -0.060589 0.263510 -2.116101 6 6 0 0.307867 0.784847 1.232366 7 1 0 -0.060799 1.810723 1.222725 8 1 0 -0.060537 0.263453 2.116034 9 1 0 1.397959 0.779522 1.222742 10 6 0 -1.704510 0.072961 -0.000061 11 1 0 -2.057497 -0.442779 -0.893299 12 1 0 -2.057443 -0.442859 0.893181 13 1 0 -2.057618 1.104402 0.000121 14 6 0 0.308133 -1.349832 0.000132 15 1 0 1.398258 -1.338950 0.000999 16 1 0 -0.061083 -1.854540 0.893121 17 1 0 -0.059832 -1.854511 -0.893410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509433 0.000000 3 H 2.129091 1.090161 0.000000 4 H 2.129079 1.090216 1.786503 0.000000 5 H 2.128889 1.090162 1.786569 1.786376 0.000000 6 C 1.509372 2.464804 2.686413 2.686685 3.408781 7 H 2.128870 2.686323 2.445685 3.029023 3.679895 8 H 2.128838 3.408793 3.680106 3.680190 4.232135 9 H 2.128848 2.686258 3.028482 2.445888 3.679878 10 C 1.509362 2.464873 2.686785 3.408971 2.686338 11 H 2.128979 2.686534 3.029171 3.680126 2.445758 12 H 2.128909 3.408907 3.680407 4.232398 3.679968 13 H 2.128886 2.686524 2.446215 3.680282 3.028799 14 C 1.509416 2.464933 3.409015 2.686453 2.686499 15 H 2.129116 2.687079 3.680573 2.446387 3.029559 16 H 2.128818 3.408862 4.232324 3.680240 3.679886 17 H 2.128985 2.686300 3.680104 3.028284 2.445606 6 7 8 9 10 6 C 0.000000 7 H 1.090151 0.000000 8 H 1.090156 1.786629 0.000000 9 H 1.090147 1.786436 1.786479 0.000000 10 C 2.464817 2.686412 2.686409 3.408782 0.000000 11 H 3.408880 3.680031 3.680040 4.232236 1.090165 12 H 2.686448 3.028831 2.445788 3.680031 1.090190 13 H 2.686274 2.445596 3.028633 3.679859 1.090208 14 C 2.464803 3.408805 2.686195 2.686381 2.464767 15 H 2.686211 3.679933 3.028060 2.445523 3.408910 16 H 2.686554 3.680053 2.445692 3.029148 2.685869 17 H 3.408862 4.232254 3.680017 3.679862 2.686669 11 12 13 14 15 11 H 0.000000 12 H 1.786480 0.000000 13 H 1.786608 1.786498 0.000000 14 C 2.686479 2.686277 3.408818 0.000000 15 H 3.680371 3.679788 4.232381 1.090180 0.000000 16 H 3.028206 2.445056 3.679530 1.090174 1.786446 17 H 2.446151 3.029046 3.680314 1.090191 1.786560 16 17 16 H 0.000000 17 H 1.786531 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 7 0 -0.000012 0.000026 -0.000007 2 6 0 -1.328279 0.168522 0.696917 3 1 0 -1.964081 0.816566 0.093388 4 1 0 -1.793939 -0.810625 0.810948 5 1 0 -1.158772 0.617624 1.675706 6 6 0 -0.219637 -0.621289 -1.357923 7 1 0 -0.863798 0.033131 -1.945480 8 1 0 0.744790 -0.738767 -1.852412 9 1 0 -0.694044 -1.594203 -1.228318 10 6 0 0.656786 1.349038 -0.164183 11 1 0 0.810876 1.789020 0.821278 12 1 0 1.614443 1.216411 -0.667987 13 1 0 0.005935 1.988148 -0.761247 14 6 0 0.891111 -0.896257 0.825167 15 1 0 0.408767 -1.867480 0.937256 16 1 0 1.847069 -1.010764 0.313785 17 1 0 1.042952 -0.439320 1.803262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177848 4.6174495 4.6173833 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 213.0917310013 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= 0.926152 0.290482 0.226535 0.080898 Ang= 44.31 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274893 A.U. after 6 cycles NFock= 6 Conv=0.41D-08 -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 7 0.000043880 0.000005106 -0.000032910 2 6 0.000053821 -0.000031109 -0.000044097 3 1 -0.000016792 -0.000008069 0.000012459 4 1 -0.000031077 -0.000001696 0.000031335 5 1 -0.000025459 0.000007597 -0.000000488 6 6 0.000012332 0.000001735 0.000010686 7 1 -0.000012931 0.000003952 0.000013813 8 1 -0.000007044 0.000013125 0.000009773 9 1 0.000015360 -0.000003814 -0.000005591 10 6 -0.000053737 0.000028509 0.000030610 11 1 0.000011000 0.000008961 -0.000005735 12 1 0.000016275 0.000009105 -0.000006393 13 1 0.000005010 -0.000029770 -0.000013508 14 6 -0.000006388 -0.000034565 0.000008706 15 1 -0.000010680 0.000025207 -0.000015731 16 1 0.000003189 -0.000006898 -0.000006304 17 1 0.000003240 0.000012623 0.000013373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053821 RMS 0.000020935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039846 RMS 0.000013065 Search for a local minimum. Step number 44 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -3.59D-06 DEPred=-3.11D-09 R= 1.15D+03 TightC=F SS= 1.41D+00 RLast= 2.34D-03 DXNew= 8.4090D-02 7.0343D-03 Trust test= 1.15D+03 RLast= 2.34D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 ITU= 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00011 0.00095 0.00684 0.01065 0.02149 Eigenvalues --- 0.03822 0.04749 0.06175 0.06768 0.07554 Eigenvalues --- 0.07886 0.08788 0.09887 0.10479 0.11602 Eigenvalues --- 0.12652 0.13590 0.16401 0.18762 0.20009 Eigenvalues --- 0.23885 0.25609 0.27028 0.28777 0.31290 Eigenvalues --- 0.32179 0.34435 0.35411 0.37194 0.37729 Eigenvalues --- 0.38379 0.39515 0.42653 0.43347 0.43731 Eigenvalues --- 0.48377 0.49153 0.56851 0.61516 0.69303 Eigenvalues --- 0.84485 0.89169 0.90313 0.99012 1.37479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-2.62876264D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.03904 0.68043 -0.14579 -0.31011 0.73643 Iteration 1 RMS(Cart)= 0.00028755 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85241 -0.00002 -0.00004 0.00002 -0.00002 2.85239 R2 2.85230 0.00003 0.00008 0.00005 0.00014 2.85244 R3 2.85228 0.00002 0.00010 0.00005 0.00015 2.85243 R4 2.85238 0.00000 0.00001 -0.00011 -0.00010 2.85228 R5 2.06011 0.00000 0.00001 -0.00010 -0.00009 2.06002 R6 2.06021 -0.00003 -0.00008 -0.00008 -0.00016 2.06005 R7 2.06011 0.00000 0.00001 -0.00010 -0.00010 2.06001 R8 2.06009 0.00001 0.00002 -0.00003 0.00000 2.06008 R9 2.06010 0.00001 0.00002 0.00001 0.00004 2.06013 R10 2.06008 0.00001 0.00003 -0.00011 -0.00008 2.06000 R11 2.06011 0.00000 0.00000 -0.00009 -0.00009 2.06003 R12 2.06016 -0.00002 -0.00004 -0.00018 -0.00022 2.05994 R13 2.06020 -0.00003 -0.00007 -0.00010 -0.00016 2.06003 R14 2.06014 -0.00001 -0.00002 -0.00011 -0.00013 2.06001 R15 2.06013 0.00000 -0.00002 -0.00007 -0.00009 2.06004 R16 2.06016 -0.00002 -0.00005 -0.00009 -0.00014 2.06002 A1 1.91059 0.00001 0.00003 -0.00008 -0.00005 1.91053 A2 1.91068 0.00000 -0.00003 0.00004 0.00001 1.91068 A3 1.91069 -0.00001 -0.00006 -0.00003 -0.00009 1.91060 A4 1.91067 -0.00001 -0.00003 0.00000 -0.00003 1.91064 A5 1.91060 0.00000 0.00005 0.00016 0.00022 1.91082 A6 1.91057 0.00001 0.00004 -0.00010 -0.00006 1.91051 A7 1.90071 -0.00003 -0.00019 0.00000 -0.00019 1.90052 A8 1.90064 -0.00004 -0.00013 -0.00005 -0.00018 1.90047 A9 1.90044 0.00001 0.00006 0.00017 0.00023 1.90067 A10 1.92057 0.00002 0.00007 0.00006 0.00013 1.92070 A11 1.92075 0.00000 -0.00008 -0.00008 -0.00016 1.92059 A12 1.92037 0.00003 0.00026 -0.00010 0.00016 1.92053 A13 1.90050 0.00001 -0.00002 0.00007 0.00005 1.90055 A14 1.90045 0.00001 0.00006 0.00004 0.00010 1.90054 A15 1.90047 -0.00001 0.00003 -0.00009 -0.00006 1.90041 A16 1.92086 -0.00002 -0.00018 -0.00008 -0.00025 1.92061 A17 1.92056 0.00000 0.00008 0.00007 0.00015 1.92071 A18 1.92063 0.00000 0.00003 -0.00001 0.00002 1.92065 A19 1.90064 -0.00002 -0.00011 0.00011 0.00000 1.90064 A20 1.90052 -0.00001 -0.00002 0.00014 0.00012 1.90064 A21 1.90047 0.00001 0.00003 0.00007 0.00009 1.90056 A22 1.92056 0.00002 0.00009 -0.00001 0.00008 1.92065 A23 1.92074 0.00000 -0.00008 -0.00021 -0.00029 1.92045 A24 1.92053 0.00001 0.00009 -0.00009 0.00000 1.92053 A25 1.90075 -0.00004 -0.00024 0.00017 -0.00007 1.90068 A26 1.90035 0.00002 0.00014 0.00009 0.00023 1.90058 A27 1.90056 -0.00001 -0.00007 0.00003 -0.00003 1.90053 A28 1.92051 0.00001 0.00013 -0.00007 0.00006 1.92057 A29 1.92067 0.00001 0.00000 -0.00024 -0.00024 1.92043 A30 1.92063 0.00000 0.00003 0.00002 0.00006 1.92069 D1 -1.04692 0.00000 -0.00026 0.00041 0.00015 -1.04677 D2 1.04758 -0.00001 -0.00037 0.00046 0.00009 1.04767 D3 -3.14151 0.00001 -0.00009 0.00040 0.00032 -3.14119 D4 1.04752 0.00000 -0.00030 0.00039 0.00009 1.04761 D5 -3.14117 -0.00001 -0.00041 0.00044 0.00003 -3.14114 D6 -1.04708 0.00001 -0.00013 0.00038 0.00026 -1.04682 D7 -3.14129 0.00000 -0.00031 0.00028 -0.00003 -3.14131 D8 -1.04679 -0.00001 -0.00041 0.00033 -0.00009 -1.04687 D9 1.04730 0.00001 -0.00013 0.00027 0.00014 1.04745 D10 1.04717 0.00001 -0.00003 -0.00008 -0.00010 1.04707 D11 -3.14140 0.00000 -0.00022 -0.00010 -0.00033 3.14146 D12 -1.04709 0.00000 -0.00013 -0.00015 -0.00028 -1.04737 D13 -1.04727 0.00001 0.00001 -0.00008 -0.00007 -1.04733 D14 1.04735 0.00000 -0.00018 -0.00010 -0.00029 1.04706 D15 -3.14153 0.00000 -0.00009 -0.00015 -0.00024 3.14141 D16 -3.14159 0.00000 -0.00005 -0.00006 -0.00011 3.14148 D17 -1.04698 -0.00001 -0.00025 -0.00009 -0.00034 -1.04731 D18 1.04734 -0.00001 -0.00015 -0.00014 -0.00029 1.04704 D19 1.04716 -0.00001 0.00000 0.00015 0.00015 1.04731 D20 3.14153 -0.00001 0.00003 0.00030 0.00033 -3.14132 D21 -1.04741 0.00000 0.00014 0.00031 0.00045 -1.04696 D22 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D23 -1.04727 0.00000 0.00003 0.00022 0.00025 -1.04701 D24 1.04698 0.00001 0.00014 0.00023 0.00037 1.04735 D25 -1.04730 0.00000 0.00007 0.00023 0.00029 -1.04701 D26 1.04708 0.00000 0.00010 0.00037 0.00047 1.04754 D27 3.14132 0.00001 0.00021 0.00038 0.00059 -3.14128 D28 1.04795 -0.00001 -0.00074 0.00020 -0.00054 1.04741 D29 -3.14096 0.00000 -0.00064 0.00027 -0.00036 -3.14132 D30 -1.04665 0.00001 -0.00055 0.00038 -0.00018 -1.04682 D31 -1.04641 -0.00001 -0.00077 0.00022 -0.00055 -1.04696 D32 1.04787 0.00000 -0.00067 0.00029 -0.00038 1.04749 D33 -3.14100 0.00000 -0.00058 0.00039 -0.00019 -3.14119 D34 -3.14079 -0.00001 -0.00079 0.00018 -0.00062 -3.14140 D35 -1.04651 0.00000 -0.00069 0.00025 -0.00044 -1.04695 D36 1.04780 0.00000 -0.00060 0.00035 -0.00026 1.04755 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.001341 0.000006 NO RMS Displacement 0.000288 0.000004 NO Predicted change in Energy=-4.504810D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195088 0.073151 0.000053 2 6 0 0.308061 0.784715 -1.232371 3 1 0 -0.060297 1.810661 -1.222701 4 1 0 1.398136 0.778930 -1.222904 5 1 0 -0.060568 0.263742 -2.116137 6 6 0 0.307885 0.784962 1.232435 7 1 0 -0.060726 1.810855 1.222690 8 1 0 -0.060738 0.263880 2.116218 9 1 0 1.397936 0.779417 1.222922 10 6 0 -1.704527 0.072884 -0.000023 11 1 0 -2.057479 -0.443000 -0.893134 12 1 0 -2.057552 -0.442548 0.893264 13 1 0 -2.057716 1.104205 -0.000338 14 6 0 0.308117 -1.349861 0.000039 15 1 0 1.398175 -1.338945 0.000290 16 1 0 -0.060626 -1.854716 0.893083 17 1 0 -0.060063 -1.854433 -0.893385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509421 0.000000 3 H 2.128905 1.090114 0.000000 4 H 2.128875 1.090131 1.786475 0.000000 5 H 2.129010 1.090111 1.786389 1.786365 0.000000 6 C 1.509445 2.464806 2.686133 2.686517 3.408866 7 H 2.128969 2.686316 2.445391 3.028874 3.679854 8 H 2.128986 3.408860 3.679798 3.680126 4.232355 9 H 2.128837 2.686321 3.028362 2.445826 3.680010 10 C 1.509439 2.464933 2.686690 3.408879 2.686441 11 H 2.129013 2.686660 3.029247 3.680100 2.445991 12 H 2.128978 3.408904 3.680121 4.232252 3.680121 13 H 2.128957 2.686426 2.446005 3.680134 3.028463 14 C 1.509364 2.464802 3.408772 2.686166 2.686605 15 H 2.128967 2.686583 3.680063 2.445730 3.029158 16 H 2.128909 3.408823 4.232202 3.679875 3.680118 17 H 2.128860 2.686174 3.679860 3.028123 2.445770 6 7 8 9 10 6 C 0.000000 7 H 1.090149 0.000000 8 H 1.090175 1.786484 0.000000 9 H 1.090107 1.786494 1.786473 0.000000 10 C 2.464916 2.686569 2.686447 3.408821 0.000000 11 H 3.408941 3.680163 3.680061 4.232244 1.090118 12 H 2.686468 3.028806 2.445797 3.679983 1.090073 13 H 2.686580 2.446042 3.028840 3.680134 1.090122 14 C 2.465010 3.408966 2.686713 2.686443 2.464739 15 H 2.686614 3.680203 3.028964 2.445871 3.408814 16 H 2.686794 3.680360 2.446325 3.029002 2.686203 17 H 3.408945 4.232271 3.680348 3.679903 2.686430 11 12 13 14 15 11 H 0.000000 12 H 1.786398 0.000000 13 H 1.786317 1.786328 0.000000 14 C 2.686299 2.686533 3.408755 0.000000 15 H 3.680009 3.680079 4.232276 1.090113 0.000000 16 H 3.028355 2.445799 3.679916 1.090127 1.786393 17 H 2.445775 3.029108 3.679904 1.090118 1.786293 16 17 16 H 0.000000 17 H 1.786468 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 7 0 -0.000007 0.000001 -0.000048 2 6 0 -0.500746 -1.034199 0.978748 3 1 0 -1.173397 -0.552114 1.688313 4 1 0 -1.031780 -1.811895 0.429587 5 1 0 0.351607 -1.464221 1.504977 6 6 0 -1.171016 0.604583 -0.736013 7 1 0 -1.838219 1.073931 -0.012841 8 1 0 -0.799149 1.349600 -1.439678 9 1 0 -1.697076 -0.185665 -1.271831 10 6 0 0.738638 1.083847 0.747005 11 1 0 1.581645 0.637402 1.274625 12 1 0 1.095607 1.825145 0.031946 13 1 0 0.056828 1.549507 1.458807 14 6 0 0.933107 -0.654213 -0.989736 15 1 0 0.390746 -1.434587 -1.523783 16 1 0 1.289065 0.100387 -1.691340 17 1 0 1.774275 -1.087603 -0.448473 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177543 4.6175039 4.6171129 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 213.0918061994 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= 0.786550 -0.499811 -0.357791 -0.059274 Ang= -76.27 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181268681 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -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 7 -0.000043059 0.000014427 -0.000009647 2 6 0.000009533 -0.000008201 0.000019701 3 1 -0.000009830 0.000034489 -0.000002524 4 1 0.000019782 0.000007460 0.000001340 5 1 -0.000021363 -0.000027185 -0.000018965 6 6 -0.000031262 -0.000039549 0.000005295 7 1 -0.000000609 0.000003321 -0.000005331 8 1 0.000003897 -0.000002137 -0.000009270 9 1 0.000035820 0.000011111 0.000004897 10 6 0.000014563 0.000048284 -0.000030233 11 1 0.000005860 -0.000025233 -0.000027389 12 1 0.000003606 -0.000040133 0.000051028 13 1 -0.000000188 0.000036906 0.000005154 14 6 0.000009466 -0.000003207 0.000007656 15 1 0.000044666 0.000015569 0.000009020 16 1 -0.000014051 -0.000013941 0.000021010 17 1 -0.000026830 -0.000011981 -0.000021741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051028 RMS 0.000022266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059048 RMS 0.000016135 Search for a local minimum. Step number 45 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 DE= 6.21D-06 DEPred=-4.50D-08 R=-1.38D+02 Trust test=-1.38D+02 RLast= 2.10D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 ITU= -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 ITU= -1 1 1 1 0 Eigenvalues --- 0.00011 0.00394 0.00799 0.01174 0.02284 Eigenvalues --- 0.04456 0.04966 0.06249 0.07031 0.07553 Eigenvalues --- 0.07905 0.08768 0.09812 0.10635 0.11316 Eigenvalues --- 0.12740 0.14077 0.16082 0.16633 0.18772 Eigenvalues --- 0.22567 0.25526 0.25761 0.27975 0.30697 Eigenvalues --- 0.32100 0.34368 0.35017 0.36308 0.37772 Eigenvalues --- 0.38313 0.39184 0.42483 0.43082 0.43926 Eigenvalues --- 0.48147 0.48431 0.56205 0.60794 0.67733 Eigenvalues --- 0.82503 0.85588 0.87103 0.97685 1.33451 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.91333514D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05443 0.04731 0.24915 0.58490 0.06421 Iteration 1 RMS(Cart)= 0.00020547 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R2 2.85244 -0.00001 -0.00005 0.00001 -0.00004 2.85239 R3 2.85243 -0.00002 -0.00004 -0.00001 -0.00005 2.85238 R4 2.85228 0.00002 0.00011 0.00000 0.00011 2.85239 R5 2.06002 0.00004 0.00009 0.00000 0.00009 2.06011 R6 2.06005 0.00002 0.00007 0.00000 0.00007 2.06012 R7 2.06001 0.00004 0.00010 0.00001 0.00011 2.06012 R8 2.06008 0.00000 0.00003 0.00000 0.00002 2.06011 R9 2.06013 -0.00001 -0.00002 0.00000 -0.00001 2.06012 R10 2.06000 0.00004 0.00010 0.00001 0.00011 2.06011 R11 2.06003 0.00003 0.00008 0.00000 0.00008 2.06011 R12 2.05994 0.00006 0.00017 0.00000 0.00017 2.06011 R13 2.06003 0.00004 0.00008 0.00001 0.00009 2.06012 R14 2.06001 0.00004 0.00010 0.00000 0.00010 2.06011 R15 2.06004 0.00003 0.00007 0.00000 0.00006 2.06011 R16 2.06002 0.00003 0.00009 0.00000 0.00009 2.06012 A1 1.91053 0.00001 0.00009 0.00001 0.00010 1.91063 A2 1.91068 -0.00001 -0.00005 0.00000 -0.00005 1.91063 A3 1.91060 0.00000 0.00004 -0.00001 0.00003 1.91064 A4 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A5 1.91082 -0.00002 -0.00018 0.00000 -0.00018 1.91064 A6 1.91051 0.00001 0.00011 0.00000 0.00011 1.91063 A7 1.90052 0.00001 -0.00001 -0.00001 -0.00002 1.90050 A8 1.90047 0.00001 0.00006 0.00001 0.00007 1.90054 A9 1.90067 -0.00003 -0.00017 0.00001 -0.00016 1.90051 A10 1.92070 -0.00001 -0.00006 0.00000 -0.00006 1.92064 A11 1.92059 0.00001 0.00007 0.00000 0.00007 1.92066 A12 1.92053 0.00001 0.00010 0.00000 0.00010 1.92063 A13 1.90055 -0.00001 -0.00005 -0.00001 -0.00006 1.90048 A14 1.90054 -0.00001 -0.00004 0.00001 -0.00003 1.90051 A15 1.90041 0.00002 0.00008 0.00000 0.00008 1.90049 A16 1.92061 0.00001 0.00007 -0.00002 0.00006 1.92066 A17 1.92071 -0.00001 -0.00006 0.00001 -0.00006 1.92066 A18 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A19 1.90064 -0.00002 -0.00012 -0.00001 -0.00013 1.90051 A20 1.90064 -0.00003 -0.00014 -0.00002 -0.00016 1.90048 A21 1.90056 -0.00001 -0.00004 0.00003 -0.00002 1.90055 A22 1.92065 0.00002 0.00001 0.00001 0.00001 1.92066 A23 1.92045 0.00002 0.00020 0.00000 0.00020 1.92066 A24 1.92053 0.00002 0.00009 0.00000 0.00009 1.92062 A25 1.90068 -0.00002 -0.00013 -0.00001 -0.00014 1.90054 A26 1.90058 0.00000 -0.00009 0.00001 -0.00009 1.90050 A27 1.90053 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A28 1.92057 0.00001 0.00005 -0.00001 0.00004 1.92061 A29 1.92043 0.00002 0.00022 0.00000 0.00023 1.92065 A30 1.92069 0.00000 -0.00003 0.00000 -0.00003 1.92066 D1 -1.04677 -0.00001 -0.00038 0.00003 -0.00035 -1.04712 D2 1.04767 0.00000 -0.00043 0.00002 -0.00040 1.04727 D3 -3.14119 0.00000 -0.00037 0.00003 -0.00033 -3.14153 D4 1.04761 -0.00001 -0.00037 0.00003 -0.00034 1.04727 D5 -3.14114 0.00000 -0.00041 0.00003 -0.00039 -3.14152 D6 -1.04682 0.00000 -0.00035 0.00004 -0.00032 -1.04713 D7 -3.14131 0.00000 -0.00024 0.00003 -0.00021 -3.14153 D8 -1.04687 0.00001 -0.00029 0.00002 -0.00026 -1.04713 D9 1.04745 0.00001 -0.00022 0.00003 -0.00019 1.04726 D10 1.04707 0.00000 0.00009 0.00002 0.00011 1.04718 D11 3.14146 0.00000 0.00012 0.00000 0.00012 3.14158 D12 -1.04737 0.00000 0.00015 0.00002 0.00017 -1.04720 D13 -1.04733 0.00000 0.00010 0.00002 0.00012 -1.04721 D14 1.04706 0.00000 0.00013 0.00000 0.00013 1.04719 D15 3.14141 0.00001 0.00016 0.00002 0.00018 3.14159 D16 3.14148 0.00000 0.00008 0.00002 0.00010 3.14158 D17 -1.04731 0.00000 0.00012 -0.00001 0.00011 -1.04720 D18 1.04704 0.00000 0.00014 0.00001 0.00016 1.04720 D19 1.04731 0.00000 -0.00013 0.00002 -0.00011 1.04720 D20 -3.14132 -0.00001 -0.00028 0.00001 -0.00027 -3.14159 D21 -1.04696 0.00000 -0.00028 0.00001 -0.00027 -1.04723 D22 -3.14156 0.00001 -0.00006 0.00003 -0.00003 3.14159 D23 -1.04701 0.00000 -0.00020 0.00001 -0.00019 -1.04720 D24 1.04735 0.00000 -0.00020 0.00001 -0.00019 1.04716 D25 -1.04701 0.00000 -0.00022 0.00003 -0.00019 -1.04720 D26 1.04754 -0.00001 -0.00036 0.00002 -0.00035 1.04720 D27 -3.14128 -0.00001 -0.00036 0.00002 -0.00035 3.14156 D28 1.04741 0.00001 -0.00017 0.00006 -0.00011 1.04731 D29 -3.14132 0.00000 -0.00024 0.00005 -0.00019 -3.14151 D30 -1.04682 0.00000 -0.00035 0.00006 -0.00029 -1.04711 D31 -1.04696 0.00000 -0.00019 0.00006 -0.00013 -1.04709 D32 1.04749 0.00000 -0.00027 0.00005 -0.00022 1.04727 D33 -3.14119 -0.00001 -0.00038 0.00006 -0.00032 -3.14151 D34 -3.14140 0.00000 -0.00014 0.00006 -0.00008 -3.14149 D35 -1.04695 0.00000 -0.00021 0.00004 -0.00017 -1.04712 D36 1.04755 0.00000 -0.00032 0.00006 -0.00026 1.04728 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.000585 0.000006 NO RMS Displacement 0.000205 0.000004 NO Predicted change in Energy=-4.937257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195121 0.073171 0.000001 2 6 0 0.308040 0.784711 -1.232436 3 1 0 -0.060565 1.810622 -1.222900 4 1 0 1.398152 0.779240 -1.222868 5 1 0 -0.060482 0.263440 -2.116140 6 6 0 0.307877 0.784822 1.232437 7 1 0 -0.060783 1.810711 1.222775 8 1 0 -0.060714 0.263597 2.116140 9 1 0 1.397986 0.779386 1.222935 10 6 0 -1.704533 0.073040 -0.000101 11 1 0 -2.057391 -0.442750 -0.893356 12 1 0 -2.057485 -0.442677 0.893162 13 1 0 -2.057627 1.104445 -0.000138 14 6 0 0.308132 -1.349885 0.000098 15 1 0 1.398241 -1.338792 0.000281 16 1 0 -0.060529 -1.854569 0.893313 17 1 0 -0.060270 -1.854615 -0.893205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128926 1.090162 0.000000 4 H 2.128957 1.090168 1.786505 0.000000 5 H 2.128939 1.090167 1.786518 1.786504 0.000000 6 C 1.509422 2.464873 2.686390 2.686495 3.408885 7 H 2.128912 2.686404 2.445675 3.028794 3.680000 8 H 2.128937 3.408886 3.680010 3.680102 4.232280 9 H 2.128919 2.686421 3.028684 2.445804 3.680048 10 C 1.509412 2.464868 2.686458 3.408889 2.686406 11 H 2.128923 2.686429 3.028795 3.680029 2.445721 12 H 2.128905 3.408864 3.680049 4.232267 3.680016 13 H 2.128956 2.686478 2.445831 3.680113 3.028752 14 C 1.509421 2.464881 3.408880 2.686440 2.686476 15 H 2.128953 2.686521 3.680094 2.445844 3.028904 16 H 2.128921 3.408878 4.232255 3.680071 3.680050 17 H 2.128934 2.686405 3.680035 3.028673 2.445757 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 H 1.090168 1.786522 0.000000 9 H 1.090164 1.786516 1.786522 0.000000 10 C 2.464868 2.686417 2.686434 3.408866 0.000000 11 H 3.408874 3.680019 3.680042 4.232250 1.090162 12 H 2.686409 3.028732 2.445729 3.680009 1.090164 13 H 2.686448 2.445753 3.028748 3.680058 1.090170 14 C 2.464880 3.408871 2.686449 2.686430 2.464860 15 H 2.686418 3.680029 3.028706 2.445723 3.408882 16 H 2.686469 3.680057 2.445799 3.028801 2.686376 17 H 3.408888 4.232255 3.680079 3.680016 2.686464 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 H 1.786519 1.786496 0.000000 14 C 2.686420 2.686398 3.408892 0.000000 15 H 3.680064 3.679986 4.232308 1.090166 0.000000 16 H 3.028676 2.445664 3.680002 1.090161 1.786489 17 H 2.445783 3.028786 3.680086 1.090166 1.786518 16 17 16 H 0.000000 17 H 1.786518 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 7 0 0.000000 0.000000 -0.000001 2 6 0 -1.184268 -0.933939 -0.060204 3 1 0 -2.039809 -0.449910 0.411195 4 1 0 -1.407790 -1.153703 -1.104334 5 1 0 -0.936011 -1.853399 0.470291 6 6 0 -0.329895 1.278616 -0.731209 7 1 0 -1.192060 1.745416 -0.254532 8 1 0 0.531001 1.945618 -0.681898 9 1 0 -0.560059 1.041749 -1.770140 10 6 0 0.321095 0.313097 1.441246 11 1 0 0.557705 -0.616055 1.960039 12 1 0 1.176948 0.987577 1.473676 13 1 0 -0.546082 0.787452 1.901095 14 6 0 1.193064 -0.657774 -0.649833 15 1 0 0.951158 -0.879520 -1.689435 16 1 0 2.042162 0.024213 -0.601078 17 1 0 1.422858 -1.579442 -0.114871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174782 4.6174567 4.6174354 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 213.0904641159 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= 0.910582 -0.232971 0.289369 0.181195 Ang= -48.83 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273466 A.U. after 6 cycles NFock= 6 Conv=0.32D-08 -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 7 0.000006890 0.000015640 0.000008075 2 6 0.000002538 0.000000551 -0.000005782 3 1 -0.000001729 0.000003525 0.000000587 4 1 -0.000001485 0.000000122 0.000005906 5 1 -0.000005023 -0.000002275 0.000002073 6 6 0.000005048 -0.000009697 -0.000000950 7 1 -0.000001284 0.000001778 0.000000360 8 1 -0.000001163 0.000002224 -0.000006658 9 1 -0.000001252 -0.000000507 -0.000001267 10 6 -0.000007836 0.000000148 0.000005376 11 1 0.000002206 -0.000000373 -0.000002260 12 1 -0.000001120 -0.000003438 0.000000066 13 1 0.000006048 -0.000001188 -0.000002120 14 6 0.000001611 -0.000002480 -0.000003047 15 1 0.000001043 0.000004473 -0.000001877 16 1 -0.000004431 -0.000007490 0.000000997 17 1 -0.000000062 -0.000001014 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015640 RMS 0.000004296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009427 RMS 0.000002951 Search for a local minimum. Step number 46 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 DE= -4.79D-06 DEPred=-4.94D-08 R= 9.69D+01 TightC=F SS= 1.41D+00 RLast= 1.55D-03 DXNew= 8.4090D-02 4.6527D-03 Trust test= 9.69D+01 RLast= 1.55D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 ITU= 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.00056 0.00647 0.00978 0.01817 0.02434 Eigenvalues --- 0.03415 0.04376 0.05219 0.06350 0.06902 Eigenvalues --- 0.07644 0.08371 0.09030 0.10512 0.11543 Eigenvalues --- 0.12701 0.12982 0.18509 0.20132 0.20655 Eigenvalues --- 0.24341 0.25938 0.26311 0.29617 0.31814 Eigenvalues --- 0.33593 0.36069 0.36448 0.38096 0.38353 Eigenvalues --- 0.39350 0.40044 0.41241 0.44692 0.46580 Eigenvalues --- 0.52806 0.54955 0.60435 0.61821 0.70734 Eigenvalues --- 0.81405 0.86138 0.99729 1.07826 1.28830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-9.78267250D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.54242 0.00234 -0.00605 0.08461 0.37667 Iteration 1 RMS(Cart)= 0.00002954 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 2.85240 0.00000 0.00000 0.00002 0.00002 2.85241 R2 2.85239 -0.00001 0.00000 -0.00002 -0.00002 2.85237 R3 2.85238 0.00000 0.00001 0.00000 0.00001 2.85238 R4 2.85239 0.00001 0.00000 0.00000 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 2.06012 R7 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.06011 0.00000 0.00000 -0.00002 -0.00001 2.06009 R9 2.06012 -0.00001 0.00000 -0.00001 -0.00001 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 2.06011 0.00000 0.00000 0.00001 0.00001 2.06013 R13 2.06012 0.00000 0.00000 0.00002 0.00001 2.06014 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06011 0.00001 0.00000 0.00001 0.00001 2.06011 R16 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 A1 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91064 0.00000 0.00000 -0.00003 -0.00002 1.91061 A4 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A5 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A6 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A7 1.90050 0.00000 0.00000 0.00002 0.00002 1.90052 A8 1.90054 -0.00001 -0.00001 -0.00001 -0.00002 1.90052 A9 1.90051 -0.00001 -0.00001 0.00002 0.00001 1.90052 A10 1.92064 0.00000 0.00000 -0.00001 -0.00001 1.92063 A11 1.92066 0.00000 0.00000 0.00002 0.00002 1.92068 A12 1.92063 0.00001 0.00001 -0.00003 -0.00002 1.92061 A13 1.90048 0.00000 0.00000 -0.00001 -0.00001 1.90047 A14 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A15 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A16 1.92066 0.00000 0.00001 -0.00003 -0.00003 1.92064 A17 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A18 1.92066 0.00000 0.00000 0.00003 0.00002 1.92068 A19 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A20 1.90048 0.00000 0.00000 0.00000 0.00001 1.90049 A21 1.90055 -0.00001 -0.00001 0.00002 0.00001 1.90056 A22 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A23 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A24 1.92062 0.00000 0.00001 0.00001 0.00002 1.92063 A25 1.90054 -0.00001 -0.00001 -0.00005 -0.00006 1.90048 A26 1.90050 0.00001 0.00000 0.00001 0.00001 1.90051 A27 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A28 1.92061 0.00000 0.00001 0.00000 0.00001 1.92063 A29 1.92065 0.00000 0.00000 0.00002 0.00003 1.92068 A30 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 D1 -1.04712 0.00000 -0.00003 0.00003 0.00000 -1.04712 D2 1.04727 0.00000 -0.00003 0.00002 -0.00001 1.04726 D3 -3.14153 0.00000 -0.00003 -0.00001 -0.00004 -3.14156 D4 1.04727 0.00000 -0.00003 0.00008 0.00005 1.04732 D5 -3.14152 0.00000 -0.00004 0.00007 0.00004 -3.14149 D6 -1.04713 0.00000 -0.00003 0.00004 0.00001 -1.04713 D7 -3.14153 0.00000 -0.00003 0.00003 0.00000 -3.14153 D8 -1.04713 0.00000 -0.00003 0.00002 -0.00001 -1.04714 D9 1.04726 0.00000 -0.00003 -0.00001 -0.00004 1.04722 D10 1.04718 0.00000 -0.00001 0.00005 0.00004 1.04722 D11 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D12 -1.04720 0.00000 -0.00001 0.00003 0.00003 -1.04718 D13 -1.04721 0.00000 0.00000 0.00002 0.00001 -1.04720 D14 1.04719 0.00000 0.00000 -0.00003 -0.00003 1.04716 D15 3.14159 0.00000 -0.00001 0.00000 0.00000 3.14159 D16 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 D17 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D18 1.04720 0.00000 -0.00001 0.00002 0.00001 1.04721 D19 1.04720 0.00000 -0.00001 0.00002 0.00001 1.04720 D20 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D21 -1.04723 0.00000 -0.00001 0.00004 0.00003 -1.04720 D22 3.14159 0.00000 -0.00001 0.00006 0.00005 -3.14155 D23 -1.04720 0.00000 -0.00001 0.00005 0.00004 -1.04716 D24 1.04716 0.00000 -0.00001 0.00008 0.00007 1.04724 D25 -1.04720 0.00000 -0.00002 0.00007 0.00005 -1.04715 D26 1.04720 0.00000 -0.00001 0.00006 0.00005 1.04724 D27 3.14156 0.00000 -0.00001 0.00009 0.00008 -3.14155 D28 1.04731 0.00000 -0.00006 0.00006 0.00000 1.04731 D29 -3.14151 0.00000 -0.00005 0.00004 -0.00001 -3.14152 D30 -1.04711 0.00000 -0.00005 0.00005 0.00000 -1.04711 D31 -1.04709 0.00000 -0.00006 0.00005 -0.00001 -1.04710 D32 1.04727 0.00000 -0.00005 0.00003 -0.00002 1.04725 D33 -3.14151 0.00000 -0.00005 0.00004 -0.00002 -3.14153 D34 -3.14149 0.00000 -0.00005 0.00003 -0.00003 -3.14151 D35 -1.04712 0.00000 -0.00005 0.00001 -0.00004 -1.04716 D36 1.04728 0.00000 -0.00005 0.00002 -0.00003 1.04725 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.086458D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195120 0.073192 0.000018 2 6 0 0.308041 0.784712 -1.232440 3 1 0 -0.060532 1.810633 -1.222925 4 1 0 1.398152 0.779217 -1.222869 5 1 0 -0.060469 0.263424 -2.116141 6 6 0 0.307891 0.784814 1.232451 7 1 0 -0.060786 1.810690 1.222809 8 1 0 -0.060715 0.263588 2.116139 9 1 0 1.398002 0.779384 1.222945 10 6 0 -1.704537 0.073038 -0.000093 11 1 0 -2.057364 -0.442789 -0.893338 12 1 0 -2.057496 -0.442666 0.893184 13 1 0 -2.057662 1.104439 -0.000187 14 6 0 0.308118 -1.349874 0.000089 15 1 0 1.398229 -1.338732 0.000250 16 1 0 -0.060518 -1.854572 0.893312 17 1 0 -0.060306 -1.854599 -0.893203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509432 0.000000 3 H 2.128945 1.090161 0.000000 4 H 2.128953 1.090167 1.786499 0.000000 5 H 2.128955 1.090169 1.786531 1.786492 0.000000 6 C 1.509409 2.464891 2.686431 2.686502 3.408901 7 H 2.128888 2.686431 2.445734 3.028825 3.680030 8 H 2.128916 3.408890 3.680040 3.680100 4.232280 9 H 2.128919 2.686440 3.028709 2.445814 3.680061 10 C 1.509416 2.464879 2.686505 3.408892 2.686422 11 H 2.128914 2.686426 3.028841 3.680011 2.445725 12 H 2.128919 3.408885 3.680101 4.232278 3.680043 13 H 2.128974 2.686488 2.445879 3.680131 3.028753 14 C 1.509425 2.464870 3.408881 2.686415 2.686450 15 H 2.128918 2.686457 3.680033 2.445757 3.028831 16 H 2.128935 3.408882 4.232280 3.680052 3.680043 17 H 2.128943 2.686396 3.680033 3.028658 2.445731 6 7 8 9 10 6 C 0.000000 7 H 1.090155 0.000000 8 H 1.090162 1.786495 0.000000 9 H 1.090166 1.786520 1.786532 0.000000 10 C 2.464884 2.686418 2.686428 3.408884 0.000000 11 H 3.408874 3.680023 3.680017 4.232247 1.090161 12 H 2.686422 3.028715 2.445720 3.680029 1.090171 13 H 2.686521 2.445817 3.028805 3.680125 1.090178 14 C 2.464875 3.408856 2.686441 2.686441 2.464844 15 H 2.686374 3.679977 3.028685 2.445690 3.408849 16 H 2.686466 3.680043 2.445794 3.028806 2.686382 17 H 3.408882 4.232240 3.680062 3.680029 2.686433 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 H 1.786515 1.786518 0.000000 14 C 2.686358 2.686406 3.408895 0.000000 15 H 3.679992 3.679987 4.232289 1.090168 0.000000 16 H 3.028637 2.445690 3.680037 1.090165 1.786503 17 H 2.445700 3.028779 3.680056 1.090163 1.786534 16 17 16 H 0.000000 17 H 1.786515 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 7 0 0.000006 0.000019 0.000011 2 6 0 -1.482248 0.013525 0.284838 3 1 0 -1.643313 0.376849 1.299976 4 1 0 -1.973151 0.673599 -0.430551 5 1 0 -1.870149 -1.000381 0.184864 6 6 0 0.551068 1.398748 0.134934 7 1 0 0.374264 1.751217 1.151272 8 1 0 1.621105 1.378081 -0.072542 9 1 0 0.044408 2.048137 -0.579244 10 6 0 0.693131 -0.910954 0.983903 11 1 0 0.288355 -1.917671 0.878415 12 1 0 1.762072 -0.913665 0.769818 13 1 0 0.515238 -0.540609 1.993698 14 6 0 0.238046 -0.501328 -1.403681 15 1 0 -0.266103 0.162869 -2.105922 16 1 0 1.310514 -0.507304 -1.599225 17 1 0 -0.163265 -1.511203 -1.490608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174809 4.6174729 4.6174021 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 213.0903517396 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= 0.867891 -0.298563 -0.215361 0.333533 Ang= -59.57 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275037 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -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 7 -0.000003889 -0.000012756 -0.000017717 2 6 0.000007038 -0.000000997 0.000002645 3 1 -0.000004510 0.000001607 0.000001211 4 1 -0.000000535 -0.000002440 0.000003527 5 1 -0.000005229 -0.000001919 0.000001367 6 6 -0.000001143 0.000005465 0.000001327 7 1 0.000000899 0.000006757 -0.000005679 8 1 0.000001940 -0.000000528 0.000003542 9 1 -0.000002525 -0.000000669 0.000000042 10 6 -0.000008881 0.000003883 0.000008450 11 1 -0.000001272 -0.000000710 -0.000001991 12 1 0.000001552 0.000002775 -0.000002955 13 1 0.000008071 -0.000005395 -0.000001261 14 6 0.000007588 -0.000006287 0.000008773 15 1 -0.000001571 -0.000002434 -0.000003456 16 1 0.000001032 0.000005510 0.000003195 17 1 0.000001435 0.000008137 -0.000001020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017717 RMS 0.000005148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011299 RMS 0.000003405 Search for a local minimum. Step number 47 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 DE= -1.57D-06 DEPred=-8.09D-10 R= 1.94D+03 TightC=F SS= 1.41D+00 RLast= 2.25D-04 DXNew= 8.4090D-02 6.7405D-04 Trust test= 1.94D+03 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 ITU= -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 ITU= -1 0 -1 1 1 1 0 Eigenvalues --- 0.00153 0.00463 0.01195 0.01997 0.02790 Eigenvalues --- 0.04014 0.05235 0.06055 0.07227 0.07784 Eigenvalues --- 0.07921 0.08675 0.10418 0.11559 0.12356 Eigenvalues --- 0.12643 0.15916 0.16411 0.20298 0.21356 Eigenvalues --- 0.23882 0.25536 0.26419 0.29355 0.32070 Eigenvalues --- 0.33612 0.34414 0.35397 0.37687 0.38213 Eigenvalues --- 0.38508 0.41447 0.44843 0.46179 0.47128 Eigenvalues --- 0.49859 0.54875 0.57533 0.60840 0.63607 Eigenvalues --- 0.76926 0.83012 0.88164 1.06411 1.19218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.60436650D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.21474 0.30707 0.01445 -0.00950 0.47325 Iteration 1 RMS(Cart)= 0.00008900 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 2.85241 -0.00001 -0.00002 0.00004 0.00001 2.85243 R2 2.85237 0.00000 0.00002 0.00003 0.00005 2.85242 R3 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R4 2.85240 0.00000 0.00000 -0.00003 -0.00003 2.85237 R5 2.06011 0.00000 0.00000 0.00003 0.00003 2.06013 R6 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06010 R7 2.06012 0.00000 0.00000 0.00002 0.00002 2.06014 R8 2.06009 0.00001 0.00001 0.00003 0.00005 2.06014 R9 2.06011 0.00000 0.00001 0.00002 0.00003 2.06014 R10 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R11 2.06011 0.00000 0.00000 0.00000 0.00001 2.06011 R12 2.06013 0.00000 -0.00001 -0.00001 -0.00002 2.06011 R13 2.06014 -0.00001 -0.00001 -0.00004 -0.00005 2.06008 R14 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06010 R15 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R16 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 A1 1.91065 0.00000 -0.00003 -0.00001 -0.00005 1.91061 A2 1.91063 0.00000 0.00001 -0.00005 -0.00004 1.91059 A3 1.91061 0.00000 0.00002 0.00003 0.00005 1.91067 A4 1.91066 0.00000 -0.00002 0.00006 0.00004 1.91070 A5 1.91064 0.00000 0.00001 -0.00003 -0.00002 1.91062 A6 1.91060 0.00000 0.00002 0.00000 0.00002 1.91062 A7 1.90052 0.00000 -0.00001 0.00002 0.00002 1.90053 A8 1.90052 0.00000 0.00000 0.00002 0.00003 1.90055 A9 1.90052 0.00000 -0.00001 -0.00009 -0.00010 1.90042 A10 1.92063 0.00000 0.00001 -0.00003 -0.00003 1.92060 A11 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A12 1.92061 0.00001 0.00002 0.00008 0.00011 1.92071 A13 1.90047 0.00000 0.00001 -0.00003 -0.00002 1.90045 A14 1.90050 0.00000 0.00001 0.00003 0.00004 1.90054 A15 1.90050 0.00000 -0.00001 -0.00002 -0.00003 1.90048 A16 1.92064 0.00000 0.00003 0.00000 0.00003 1.92066 A17 1.92067 0.00000 -0.00002 0.00002 0.00000 1.92067 A18 1.92068 0.00000 -0.00002 0.00001 -0.00001 1.92067 A19 1.90049 0.00000 0.00002 -0.00007 -0.00004 1.90045 A20 1.90049 0.00000 0.00000 -0.00001 -0.00001 1.90048 A21 1.90056 -0.00001 -0.00002 0.00003 0.00001 1.90057 A22 1.92066 0.00000 0.00000 0.00009 0.00009 1.92075 A23 1.92064 0.00000 0.00002 -0.00004 -0.00003 1.92061 A24 1.92063 0.00000 -0.00002 0.00000 -0.00002 1.92061 A25 1.90048 0.00001 0.00004 0.00005 0.00009 1.90057 A26 1.90051 0.00000 -0.00001 -0.00004 -0.00005 1.90046 A27 1.90052 -0.00001 -0.00001 0.00001 -0.00001 1.90051 A28 1.92063 0.00000 -0.00001 -0.00001 -0.00002 1.92061 A29 1.92068 0.00000 -0.00002 0.00000 -0.00001 1.92067 A30 1.92065 0.00001 0.00000 -0.00001 0.00000 1.92065 D1 -1.04712 0.00000 -0.00001 0.00007 0.00006 -1.04706 D2 1.04726 0.00000 -0.00001 0.00006 0.00006 1.04732 D3 -3.14156 0.00000 0.00002 0.00012 0.00014 -3.14143 D4 1.04732 0.00000 -0.00005 0.00011 0.00006 1.04738 D5 -3.14149 0.00000 -0.00005 0.00010 0.00005 -3.14143 D6 -1.04713 0.00000 -0.00002 0.00016 0.00014 -1.04699 D7 -3.14153 0.00000 -0.00001 0.00010 0.00008 -3.14144 D8 -1.04714 0.00000 -0.00001 0.00009 0.00008 -1.04707 D9 1.04722 0.00000 0.00002 0.00014 0.00016 1.04738 D10 1.04722 0.00000 -0.00007 -0.00008 -0.00015 1.04708 D11 3.14158 0.00000 -0.00002 -0.00009 -0.00011 3.14148 D12 -1.04718 0.00000 -0.00004 -0.00007 -0.00012 -1.04729 D13 -1.04720 0.00000 -0.00004 -0.00005 -0.00009 -1.04729 D14 1.04716 0.00000 0.00001 -0.00006 -0.00005 1.04711 D15 3.14159 0.00000 -0.00002 -0.00004 -0.00006 3.14153 D16 -3.14157 0.00000 -0.00006 -0.00007 -0.00012 3.14149 D17 -1.04722 0.00000 -0.00001 -0.00007 -0.00008 -1.04730 D18 1.04721 0.00000 -0.00003 -0.00006 -0.00009 1.04712 D19 1.04720 0.00000 -0.00002 -0.00007 -0.00009 1.04712 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -1.04720 0.00000 -0.00004 0.00001 -0.00003 -1.04723 D22 -3.14155 0.00000 -0.00007 -0.00008 -0.00014 3.14150 D23 -1.04716 0.00000 -0.00005 -0.00001 -0.00006 -1.04722 D24 1.04724 0.00000 -0.00009 0.00000 -0.00009 1.04715 D25 -1.04715 0.00000 -0.00006 -0.00008 -0.00013 -1.04728 D26 1.04724 0.00000 -0.00004 -0.00001 -0.00005 1.04719 D27 -3.14155 0.00000 -0.00008 0.00000 -0.00008 3.14156 D28 1.04731 0.00000 -0.00005 0.00013 0.00007 1.04738 D29 -3.14152 0.00000 -0.00004 0.00012 0.00008 -3.14145 D30 -1.04711 0.00000 -0.00005 0.00009 0.00004 -1.04708 D31 -1.04710 0.00000 -0.00003 0.00014 0.00011 -1.04699 D32 1.04725 0.00000 -0.00002 0.00013 0.00011 1.04736 D33 -3.14153 0.00000 -0.00003 0.00010 0.00007 -3.14145 D34 -3.14151 0.00000 -0.00002 0.00008 0.00006 -3.14145 D35 -1.04716 0.00000 -0.00001 0.00008 0.00006 -1.04710 D36 1.04725 0.00000 -0.00002 0.00005 0.00003 1.04727 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000089 0.000004 NO Predicted change in Energy=-1.864080D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195123 0.073162 0.000018 2 6 0 0.308006 0.784741 -1.232427 3 1 0 -0.060541 1.810687 -1.222858 4 1 0 1.398110 0.779243 -1.222923 5 1 0 -0.060670 0.263478 -2.116084 6 6 0 0.307922 0.784816 1.232450 7 1 0 -0.060679 1.810744 1.222722 8 1 0 -0.060712 0.263663 2.116191 9 1 0 1.398039 0.779298 1.222939 10 6 0 -1.704534 0.073001 -0.000133 11 1 0 -2.057291 -0.442730 -0.893467 12 1 0 -2.057505 -0.442735 0.893109 13 1 0 -2.057662 1.104372 -0.000170 14 6 0 0.308141 -1.349877 0.000123 15 1 0 1.398244 -1.338811 0.000375 16 1 0 -0.060586 -1.854543 0.893323 17 1 0 -0.060230 -1.854611 -0.893188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509439 0.000000 3 H 2.128974 1.090176 0.000000 4 H 2.128973 1.090159 1.786488 0.000000 5 H 2.128893 1.090177 1.786535 1.786558 0.000000 6 C 1.509435 2.464878 2.686394 2.686522 3.408861 7 H 2.128913 2.686330 2.445580 3.028736 3.679899 8 H 2.128978 3.408918 3.680018 3.680173 4.232275 9 H 2.128926 2.686452 3.028719 2.445862 3.680078 10 C 1.509411 2.464841 2.686507 3.408870 2.686227 11 H 2.128880 2.686301 3.028762 3.679886 2.445408 12 H 2.128903 3.408848 3.680093 4.232268 3.679854 13 H 2.128954 2.686449 2.445882 3.680108 3.028559 14 C 1.509408 2.464908 3.408925 2.686452 2.686497 15 H 2.128963 2.686614 3.680175 2.445938 3.029052 16 H 2.128882 3.408885 4.232272 3.680098 3.680019 17 H 2.128925 2.686421 3.680094 3.028641 2.445767 6 7 8 9 10 6 C 0.000000 7 H 1.090179 0.000000 8 H 1.090179 1.786546 0.000000 9 H 1.090172 1.786544 1.786542 0.000000 10 C 2.464938 2.686519 2.686509 3.408917 0.000000 11 H 3.408904 3.680062 3.680131 4.232237 1.090166 12 H 2.686499 3.028881 2.445835 3.680072 1.090162 13 H 2.686532 2.445887 3.028793 3.680154 1.090150 14 C 2.464862 3.408856 2.686505 2.686361 2.464841 15 H 2.686373 3.679984 3.028721 2.445617 3.408877 16 H 2.686451 3.680058 2.445854 3.028753 2.686308 17 H 3.408877 4.232245 3.680142 3.679947 2.686441 11 12 13 14 15 11 H 0.000000 12 H 1.786576 0.000000 13 H 1.786478 1.786474 0.000000 14 C 2.686389 2.686375 3.408865 0.000000 15 H 3.680032 3.679962 4.232308 1.090159 0.000000 16 H 3.028641 2.445585 3.679921 1.090163 1.786482 17 H 2.445744 3.028755 3.680054 1.090164 1.786519 16 17 16 H 0.000000 17 H 1.786511 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 7 0 0.000009 -0.000010 0.000009 2 6 0 -0.665790 1.045897 -0.860918 3 1 0 -0.993940 1.869088 -0.225971 4 1 0 0.052347 1.405845 -1.597915 5 1 0 -1.522895 0.596455 -1.362774 6 6 0 1.189569 0.608878 0.701861 7 1 0 0.846859 1.435456 1.324604 8 1 0 1.662878 -0.153834 1.320520 9 1 0 1.893402 0.972183 -0.047207 10 6 0 -0.983845 -0.507908 1.025870 11 1 0 -1.838373 -0.945162 0.509099 12 1 0 -0.493678 -1.262025 1.641904 13 1 0 -1.309680 0.327192 1.646247 14 6 0 0.460071 -1.146858 -0.866823 15 1 0 1.169707 -0.769951 -1.603575 16 1 0 0.938911 -1.896030 -0.236023 17 1 0 -0.405634 -1.579198 -1.368911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175529 4.6174945 4.6172836 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 213.0901427027 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= 0.815791 0.102904 0.384407 0.419675 Ang= 70.67 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275318 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -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 7 0.000025570 0.000023472 -0.000002356 2 6 -0.000013010 -0.000001646 -0.000008478 3 1 -0.000001303 -0.000010224 0.000002978 4 1 -0.000000537 -0.000011002 0.000004290 5 1 0.000009864 0.000007756 -0.000001640 6 6 -0.000013226 0.000007422 -0.000006440 7 1 0.000001973 -0.000009198 0.000002840 8 1 0.000006551 0.000002074 -0.000010254 9 1 -0.000003066 -0.000000271 0.000003270 10 6 -0.000008219 -0.000006570 0.000004468 11 1 -0.000005521 -0.000005054 0.000008086 12 1 -0.000002500 -0.000006246 -0.000005475 13 1 0.000006920 0.000013556 0.000006045 14 6 -0.000001944 -0.000011939 0.000001209 15 1 0.000003910 0.000011200 -0.000002750 16 1 -0.000002372 -0.000004482 0.000001262 17 1 -0.000003091 0.000001153 0.000002945 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025570 RMS 0.000008102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020079 RMS 0.000006355 Search for a local minimum. Step number 48 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 DE= -2.81D-07 DEPred=-1.86D-09 R= 1.51D+02 Trust test= 1.51D+02 RLast= 6.11D-04 DXMaxT set to 5.00D-02 ITU= 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 ITU= 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 ITU= 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00126 0.00936 0.01404 0.01930 0.03741 Eigenvalues --- 0.05479 0.05757 0.07142 0.07422 0.07735 Eigenvalues --- 0.08500 0.09571 0.10801 0.11530 0.12380 Eigenvalues --- 0.14686 0.15745 0.18210 0.20440 0.20595 Eigenvalues --- 0.23938 0.26672 0.28153 0.30548 0.32370 Eigenvalues --- 0.33815 0.34630 0.35769 0.38008 0.38209 Eigenvalues --- 0.38961 0.39424 0.43172 0.44898 0.47152 Eigenvalues --- 0.48805 0.52944 0.57341 0.60446 0.64724 Eigenvalues --- 0.74242 0.80783 0.85194 1.06127 1.17186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-5.94121819D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.12106 0.29353 0.62530 -0.00626 -0.03363 Iteration 1 RMS(Cart)= 0.00011168 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 2.85243 -0.00001 -0.00002 -0.00002 -0.00004 2.85238 R2 2.85242 -0.00001 -0.00003 -0.00002 -0.00005 2.85237 R3 2.85237 0.00001 0.00001 0.00000 0.00001 2.85238 R4 2.85237 0.00000 0.00002 -0.00002 0.00001 2.85237 R5 2.06013 -0.00001 -0.00002 0.00001 -0.00002 2.06012 R6 2.06010 0.00000 0.00001 0.00000 0.00001 2.06012 R7 2.06014 -0.00001 -0.00002 0.00000 -0.00002 2.06012 R8 2.06014 -0.00001 -0.00003 0.00000 -0.00003 2.06011 R9 2.06014 -0.00001 -0.00002 0.00000 -0.00002 2.06012 R10 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06011 R11 2.06011 0.00000 -0.00001 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R13 2.06008 0.00001 0.00004 -0.00001 0.00003 2.06011 R14 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91061 0.00000 0.00003 0.00000 0.00002 1.91063 A2 1.91059 0.00001 0.00004 -0.00001 0.00002 1.91061 A3 1.91067 -0.00001 -0.00003 0.00001 -0.00003 1.91064 A4 1.91070 -0.00001 -0.00005 0.00001 -0.00004 1.91066 A5 1.91062 0.00000 0.00002 0.00000 0.00002 1.91064 A6 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A7 1.90053 -0.00001 -0.00003 0.00001 -0.00002 1.90051 A8 1.90055 -0.00002 -0.00002 -0.00001 -0.00003 1.90052 A9 1.90042 0.00002 0.00008 -0.00002 0.00007 1.90049 A10 1.92060 0.00001 0.00003 0.00000 0.00003 1.92063 A11 1.92065 0.00000 0.00001 0.00000 0.00001 1.92066 A12 1.92071 0.00000 -0.00007 0.00001 -0.00006 1.92065 A13 1.90045 0.00000 0.00003 0.00000 0.00003 1.90048 A14 1.90054 -0.00001 -0.00003 0.00000 -0.00002 1.90052 A15 1.90048 0.00001 0.00002 0.00000 0.00002 1.90049 A16 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A17 1.92067 0.00000 0.00000 0.00000 -0.00001 1.92066 A18 1.92067 0.00000 0.00000 0.00000 0.00000 1.92066 A19 1.90045 0.00001 0.00004 -0.00001 0.00004 1.90049 A20 1.90048 0.00000 0.00000 0.00003 0.00003 1.90051 A21 1.90057 -0.00002 -0.00001 -0.00004 -0.00005 1.90051 A22 1.92075 -0.00001 -0.00008 -0.00001 -0.00008 1.92067 A23 1.92061 0.00001 0.00003 0.00000 0.00003 1.92065 A24 1.92061 0.00000 0.00001 0.00002 0.00004 1.92064 A25 1.90057 -0.00002 -0.00006 -0.00002 -0.00007 1.90050 A26 1.90046 0.00001 0.00004 0.00000 0.00004 1.90049 A27 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A28 1.92061 0.00001 0.00001 0.00003 0.00004 1.92065 A29 1.92067 0.00001 0.00000 -0.00001 -0.00001 1.92066 A30 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 D1 -1.04706 0.00001 -0.00006 -0.00013 -0.00019 -1.04725 D2 1.04732 0.00000 -0.00006 -0.00013 -0.00018 1.04713 D3 -3.14143 0.00000 -0.00010 -0.00013 -0.00023 3.14153 D4 1.04738 0.00000 -0.00009 -0.00013 -0.00022 1.04716 D5 -3.14143 0.00000 -0.00008 -0.00013 -0.00021 3.14155 D6 -1.04699 -0.00001 -0.00013 -0.00013 -0.00026 -1.04725 D7 -3.14144 0.00000 -0.00008 -0.00013 -0.00021 3.14153 D8 -1.04707 0.00000 -0.00008 -0.00013 -0.00020 -1.04727 D9 1.04738 0.00000 -0.00012 -0.00013 -0.00025 1.04712 D10 1.04708 0.00001 0.00011 -0.00006 0.00005 1.04712 D11 3.14148 0.00000 0.00009 -0.00005 0.00003 3.14151 D12 -1.04729 0.00000 0.00008 -0.00006 0.00003 -1.04726 D13 -1.04729 0.00000 0.00008 -0.00005 0.00003 -1.04726 D14 1.04711 0.00000 0.00006 -0.00004 0.00002 1.04712 D15 3.14153 0.00000 0.00005 -0.00005 0.00001 3.14154 D16 3.14149 0.00000 0.00009 -0.00005 0.00004 3.14153 D17 -1.04730 0.00000 0.00008 -0.00005 0.00003 -1.04727 D18 1.04712 0.00000 0.00007 -0.00005 0.00002 1.04714 D19 1.04712 0.00000 0.00007 -0.00010 -0.00003 1.04709 D20 3.14159 0.00000 0.00000 -0.00009 -0.00009 3.14150 D21 -1.04723 0.00000 0.00001 -0.00008 -0.00006 -1.04729 D22 3.14150 0.00000 0.00010 -0.00011 -0.00001 3.14149 D23 -1.04722 0.00000 0.00003 -0.00010 -0.00007 -1.04729 D24 1.04715 0.00000 0.00004 -0.00008 -0.00004 1.04711 D25 -1.04728 0.00000 0.00009 -0.00010 -0.00001 -1.04729 D26 1.04719 0.00000 0.00002 -0.00010 -0.00007 1.04712 D27 3.14156 0.00000 0.00003 -0.00008 -0.00004 3.14151 D28 1.04738 0.00000 -0.00009 -0.00010 -0.00018 1.04720 D29 -3.14145 0.00000 -0.00008 -0.00007 -0.00015 3.14159 D30 -1.04708 0.00000 -0.00005 -0.00008 -0.00012 -1.04720 D31 -1.04699 0.00000 -0.00011 -0.00009 -0.00021 -1.04720 D32 1.04736 0.00000 -0.00011 -0.00007 -0.00018 1.04719 D33 -3.14145 0.00000 -0.00007 -0.00007 -0.00015 3.14158 D34 -3.14145 0.00000 -0.00006 -0.00011 -0.00017 3.14157 D35 -1.04710 0.00000 -0.00006 -0.00008 -0.00013 -1.04723 D36 1.04727 0.00001 -0.00002 -0.00009 -0.00011 1.04716 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000490 0.000006 NO RMS Displacement 0.000112 0.000004 NO Predicted change in Energy=-6.654757D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195117 0.073171 0.000013 2 6 0 0.308027 0.784708 -1.232424 3 1 0 -0.060678 1.810588 -1.222961 4 1 0 1.398137 0.779343 -1.222781 5 1 0 -0.060411 0.263345 -2.116109 6 6 0 0.307897 0.784809 1.232438 7 1 0 -0.060711 1.810719 1.222750 8 1 0 -0.060744 0.263631 2.116146 9 1 0 1.398007 0.779312 1.222957 10 6 0 -1.704533 0.073039 -0.000107 11 1 0 -2.057356 -0.442664 -0.893429 12 1 0 -2.057529 -0.442755 0.893099 13 1 0 -2.057590 1.104451 -0.000088 14 6 0 0.308125 -1.349878 0.000105 15 1 0 1.398231 -1.338753 0.000163 16 1 0 -0.060460 -1.854534 0.893370 17 1 0 -0.060367 -1.854632 -0.893144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509417 0.000000 3 H 2.128933 1.090166 0.000000 4 H 2.128935 1.090166 1.786507 0.000000 5 H 2.128917 1.090168 1.786526 1.786520 0.000000 6 C 1.509411 2.464862 2.686458 2.686401 3.408863 7 H 2.128902 2.686363 2.445711 3.028629 3.679993 8 H 2.128932 3.408876 3.680043 3.680044 4.232256 9 H 2.128913 2.686444 3.028829 2.445738 3.680023 10 C 1.509415 2.464847 2.686393 3.408864 2.686414 11 H 2.128910 2.686335 3.028607 3.679974 2.445646 12 H 2.128933 3.408865 3.680037 4.232268 3.679998 13 H 2.128929 2.686453 2.445753 3.680044 3.028817 14 C 1.509411 2.464870 3.408878 2.686477 2.686386 15 H 2.128917 2.686428 3.680053 2.445796 3.028689 16 H 2.128913 3.408868 4.232254 3.680069 3.679997 17 H 2.128923 2.686436 3.680029 3.028814 2.445704 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090167 1.786516 0.000000 9 H 1.090165 1.786521 1.786524 0.000000 10 C 2.464885 2.686459 2.686428 3.408879 0.000000 11 H 3.408874 3.680019 3.680061 4.232239 1.090164 12 H 2.686504 3.028877 2.445807 3.680078 1.090167 13 H 2.686414 2.445746 3.028666 3.680041 1.090165 14 C 2.464860 3.408853 2.686468 2.686385 2.464849 15 H 2.686418 3.680001 3.028800 2.445695 3.408856 16 H 2.686408 3.680024 2.445773 3.028680 2.686413 17 H 3.408865 4.232234 3.680063 3.680000 2.686394 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 H 1.786511 1.786512 0.000000 14 C 2.686436 2.686378 3.408861 0.000000 15 H 3.680022 3.680003 4.232250 1.090163 0.000000 16 H 3.028799 2.445691 3.679998 1.090163 1.786513 17 H 2.445735 3.028649 3.680030 1.090163 1.786515 16 17 16 H 0.000000 17 H 1.786514 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 7 0 0.000009 -0.000003 0.000004 2 6 0 -0.283869 1.225578 -0.834084 3 1 0 -0.306929 2.098822 -0.181875 4 1 0 0.504603 1.336121 -1.578768 5 1 0 -1.248428 1.101558 -1.326742 6 6 0 1.333889 0.157928 0.688587 7 1 0 1.298336 1.039505 1.328912 8 1 0 1.529267 -0.731547 1.287857 9 1 0 2.109778 0.276637 -0.067960 10 6 0 -1.084796 -0.165561 1.036403 11 1 0 -2.043158 -0.278631 0.529240 12 1 0 -0.870704 -1.052618 1.632859 13 1 0 -1.101539 0.718437 1.674154 14 6 0 0.034775 -1.217948 -0.890908 15 1 0 0.820741 -1.088501 -1.635190 16 1 0 0.240262 -2.096776 -0.279441 17 1 0 -0.932283 -1.322973 -1.383070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175334 4.6175090 4.6174456 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 213.0912191295 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= 0.985134 -0.008410 -0.007742 0.171409 Ang= -19.78 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272838 A.U. after 5 cycles NFock= 5 Conv=0.58D-08 -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 7 -0.000000070 0.000008990 -0.000009306 2 6 -0.000001476 0.000001484 -0.000002207 3 1 -0.000002800 -0.000004115 0.000001054 4 1 0.000000397 -0.000003640 -0.000000238 5 1 0.000002114 0.000002798 0.000001620 6 6 0.000001327 0.000000819 0.000003914 7 1 -0.000000771 0.000000793 0.000001204 8 1 -0.000000567 -0.000000122 -0.000001589 9 1 -0.000001957 0.000001701 0.000001760 10 6 -0.000000637 -0.000002271 0.000005912 11 1 0.000002342 -0.000002847 0.000001276 12 1 -0.000002372 -0.000000065 -0.000001998 13 1 -0.000001500 0.000003053 0.000002217 14 6 0.000001510 -0.000002530 -0.000000058 15 1 0.000003188 -0.000002939 -0.000001746 16 1 0.000000581 0.000000685 0.000002180 17 1 0.000000691 -0.000001796 -0.000003996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009306 RMS 0.000002806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008193 RMS 0.000002291 Search for a local minimum. Step number 49 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 DE= 2.48D-06 DEPred=-6.65D-09 R=-3.73D+02 Trust test=-3.73D+02 RLast= 8.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 ITU= -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 ITU= -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00139 0.00519 0.00797 0.01404 0.03052 Eigenvalues --- 0.04378 0.05032 0.05334 0.07002 0.07752 Eigenvalues --- 0.08390 0.09433 0.10535 0.11686 0.12411 Eigenvalues --- 0.15134 0.16026 0.18140 0.21130 0.22609 Eigenvalues --- 0.24510 0.27473 0.29843 0.30153 0.31826 Eigenvalues --- 0.33138 0.35122 0.36241 0.37716 0.37857 Eigenvalues --- 0.41043 0.43637 0.44921 0.46582 0.48011 Eigenvalues --- 0.51426 0.56773 0.59685 0.66432 0.71452 Eigenvalues --- 0.80461 0.85462 1.08167 1.17559 1.32830 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-6.63843335D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.72395 -0.08931 0.18738 0.18972 -0.01173 Iteration 1 RMS(Cart)= 0.00005221 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 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85238 R2 2.85237 0.00001 0.00000 -0.00002 -0.00002 2.85235 R3 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R4 2.85237 0.00001 0.00001 0.00001 0.00002 2.85239 R5 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R7 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R8 2.06011 0.00000 -0.00001 0.00000 0.00000 2.06011 R9 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R10 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00001 0.00001 0.00002 1.91065 A2 1.91061 0.00000 0.00001 -0.00001 0.00000 1.91061 A3 1.91064 0.00000 -0.00001 -0.00002 -0.00003 1.91062 A4 1.91066 0.00000 -0.00001 0.00001 0.00000 1.91066 A5 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91061 A6 1.91062 0.00000 0.00000 0.00003 0.00003 1.91065 A7 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A8 1.90052 0.00000 0.00000 -0.00002 -0.00002 1.90050 A9 1.90049 0.00000 0.00001 -0.00001 0.00001 1.90050 A10 1.92063 0.00000 0.00000 0.00004 0.00004 1.92068 A11 1.92066 0.00000 0.00000 -0.00003 -0.00002 1.92064 A12 1.92065 0.00000 -0.00002 0.00002 0.00001 1.92066 A13 1.90048 0.00000 0.00000 0.00003 0.00003 1.90051 A14 1.90052 0.00000 -0.00001 -0.00002 -0.00002 1.90049 A15 1.90049 0.00000 0.00000 0.00003 0.00003 1.90053 A16 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92064 A17 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A18 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A19 1.90049 0.00000 0.00001 -0.00005 -0.00004 1.90044 A20 1.90051 0.00000 -0.00001 0.00004 0.00003 1.90055 A21 1.90051 0.00000 0.00001 -0.00001 0.00000 1.90051 A22 1.92067 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A23 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A24 1.92064 0.00000 0.00000 0.00003 0.00003 1.92067 A25 1.90050 0.00001 -0.00001 0.00002 0.00001 1.90051 A26 1.90049 0.00000 0.00000 -0.00001 0.00000 1.90049 A27 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A28 1.92065 0.00000 -0.00001 0.00003 0.00002 1.92067 A29 1.92066 0.00000 0.00001 -0.00003 -0.00002 1.92063 A30 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92065 D1 -1.04725 0.00000 0.00003 -0.00011 -0.00009 -1.04734 D2 1.04713 0.00000 0.00003 -0.00008 -0.00005 1.04708 D3 3.14153 0.00000 0.00002 -0.00007 -0.00005 3.14148 D4 1.04716 0.00000 0.00003 -0.00010 -0.00008 1.04708 D5 3.14155 0.00000 0.00003 -0.00007 -0.00004 3.14150 D6 -1.04725 0.00000 0.00002 -0.00006 -0.00004 -1.04729 D7 3.14153 0.00000 0.00003 -0.00008 -0.00006 3.14147 D8 -1.04727 0.00000 0.00003 -0.00005 -0.00003 -1.04730 D9 1.04712 0.00000 0.00002 -0.00004 -0.00002 1.04710 D10 1.04712 0.00000 0.00003 0.00002 0.00006 1.04718 D11 3.14151 0.00000 0.00003 0.00001 0.00004 3.14155 D12 -1.04726 0.00000 0.00003 0.00000 0.00003 -1.04723 D13 -1.04726 0.00000 0.00003 0.00002 0.00004 -1.04722 D14 1.04712 0.00000 0.00002 0.00001 0.00003 1.04715 D15 3.14154 0.00000 0.00002 0.00000 0.00002 3.14156 D16 3.14153 0.00000 0.00003 -0.00001 0.00002 3.14155 D17 -1.04727 0.00000 0.00003 -0.00002 0.00001 -1.04726 D18 1.04714 0.00000 0.00003 -0.00003 0.00000 1.04714 D19 1.04709 0.00000 0.00004 -0.00001 0.00003 1.04712 D20 3.14150 0.00000 0.00002 -0.00002 0.00000 3.14150 D21 -1.04729 0.00000 0.00002 0.00004 0.00005 -1.04724 D22 3.14149 0.00000 0.00005 0.00001 0.00005 3.14154 D23 -1.04729 0.00000 0.00003 -0.00001 0.00002 -1.04727 D24 1.04711 0.00000 0.00003 0.00005 0.00008 1.04718 D25 -1.04729 0.00000 0.00004 0.00000 0.00004 -1.04725 D26 1.04712 0.00000 0.00003 -0.00001 0.00002 1.04713 D27 3.14151 0.00000 0.00002 0.00005 0.00007 3.14158 D28 1.04720 0.00000 0.00002 -0.00014 -0.00012 1.04708 D29 3.14159 0.00000 0.00001 -0.00010 -0.00008 3.14150 D30 -1.04720 0.00000 0.00002 -0.00011 -0.00010 -1.04730 D31 -1.04720 0.00000 0.00002 -0.00013 -0.00011 -1.04731 D32 1.04719 0.00000 0.00001 -0.00009 -0.00008 1.04711 D33 3.14158 0.00000 0.00001 -0.00010 -0.00009 3.14149 D34 3.14157 0.00000 0.00003 -0.00014 -0.00012 3.14145 D35 -1.04723 0.00000 0.00002 -0.00010 -0.00008 -1.04731 D36 1.04716 0.00000 0.00002 -0.00012 -0.00010 1.04707 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-8.508049D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195125 0.073182 0.000017 2 6 0 0.308029 0.784698 -1.232424 3 1 0 -0.060735 1.810555 -1.222992 4 1 0 1.398135 0.779347 -1.222742 5 1 0 -0.060376 0.263316 -2.116107 6 6 0 0.307893 0.784792 1.232442 7 1 0 -0.060723 1.810698 1.222816 8 1 0 -0.060743 0.263578 2.116124 9 1 0 1.397996 0.779317 1.222985 10 6 0 -1.704537 0.073071 -0.000104 11 1 0 -2.057323 -0.442669 -0.893418 12 1 0 -2.057575 -0.442702 0.893098 13 1 0 -2.057577 1.104488 -0.000152 14 6 0 0.308138 -1.349868 0.000103 15 1 0 1.398249 -1.338743 0.000043 16 1 0 -0.060372 -1.854507 0.893411 17 1 0 -0.060427 -1.854653 -0.893101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509414 0.000000 3 H 2.128914 1.090165 0.000000 4 H 2.128917 1.090162 1.786530 0.000000 5 H 2.128918 1.090163 1.786505 1.786517 0.000000 6 C 1.509400 2.464866 2.686491 2.686370 3.408862 7 H 2.128911 2.686421 2.445808 3.028647 3.680054 8 H 2.128901 3.408861 3.680059 3.679996 4.232231 9 H 2.128923 2.686464 3.028886 2.445726 3.680032 10 C 1.509411 2.464842 2.686334 3.408847 2.686434 11 H 2.128876 2.686307 3.028531 3.679942 2.445646 12 H 2.128955 3.408876 3.679996 4.232270 3.680024 13 H 2.128924 2.686420 2.445658 3.679998 3.028803 14 C 1.509420 2.464852 3.408857 2.686448 2.686357 15 H 2.128937 2.686364 3.680017 2.445712 3.028576 16 H 2.128920 3.408856 4.232239 3.680019 3.679997 17 H 2.128932 2.686460 3.680024 3.028865 2.445718 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 H 1.090161 1.786500 0.000000 9 H 1.090158 1.786508 1.786507 0.000000 10 C 2.464872 2.686448 2.686405 3.408877 0.000000 11 H 3.408841 3.680017 3.680009 4.232215 1.090164 12 H 2.686510 3.028852 2.445805 3.680099 1.090169 13 H 2.686437 2.445774 3.028713 3.680053 1.090165 14 C 2.464840 3.408851 2.686415 2.686384 2.464877 15 H 2.686463 3.680047 3.028842 2.445764 3.408885 16 H 2.686347 3.679978 2.445672 3.028611 2.686486 17 H 3.408850 4.232245 3.679991 3.680029 2.686384 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 H 1.786511 1.786531 0.000000 14 C 2.686410 2.686445 3.408882 0.000000 15 H 3.679973 3.680102 4.232270 1.090167 0.000000 16 H 3.028839 2.445816 3.680073 1.090165 1.786531 17 H 2.445668 3.028648 3.680011 1.090165 1.786506 16 17 16 H 0.000000 17 H 1.786512 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 7 0 0.000002 0.000016 -0.000002 2 6 0 -0.641670 -0.766695 -1.130816 3 1 0 -1.209633 -0.072417 -1.750376 4 1 0 0.140235 -1.242376 -1.723105 5 1 0 -1.305769 -1.523138 -0.712220 6 6 0 0.923259 1.051784 -0.565396 7 1 0 0.343284 1.731962 -1.189448 8 1 0 1.381123 1.599341 0.258614 9 1 0 1.693046 0.561920 -1.161973 10 6 0 -1.071936 0.664619 0.829198 11 1 0 -1.732776 -0.102921 1.232474 12 1 0 -0.598606 1.215114 1.642452 13 1 0 -1.636444 1.347823 0.194359 14 6 0 0.790353 -0.949712 0.867010 15 1 0 1.561064 -1.424151 0.259245 16 1 0 1.249378 -0.386627 1.679840 17 1 0 0.115047 -1.704616 1.270174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175716 4.6174982 4.6174606 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 213.0915310695 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= 0.734516 0.623761 -0.073770 -0.256840 Ang= 85.47 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272618 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -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 7 0.000004057 0.000002220 -0.000003576 2 6 -0.000004398 0.000000062 0.000001728 3 1 0.000004398 0.000003050 0.000004074 4 1 -0.000002222 0.000005206 -0.000005133 5 1 0.000003820 0.000000817 -0.000002821 6 6 -0.000008020 0.000004939 0.000005675 7 1 0.000001944 -0.000000131 -0.000006398 8 1 0.000006151 -0.000004252 0.000003695 9 1 0.000004747 -0.000001045 0.000006264 10 6 0.000004110 -0.000001592 -0.000002406 11 1 -0.000013781 0.000002083 0.000002115 12 1 0.000002242 0.000000744 -0.000003807 13 1 0.000001263 -0.000001668 0.000001614 14 6 -0.000000037 -0.000017846 -0.000003060 15 1 -0.000002581 0.000001524 0.000003701 16 1 0.000000473 -0.000000813 -0.000002353 17 1 -0.000002165 0.000006700 0.000000690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017846 RMS 0.000004727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020867 RMS 0.000004378 Search for a local minimum. Step number 50 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 DE= 2.20D-07 DEPred=-8.51D-10 R=-2.59D+02 Trust test=-2.59D+02 RLast= 3.97D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 ITU= -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 ITU= -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00330 0.00667 0.01200 0.01412 0.03304 Eigenvalues --- 0.05020 0.06013 0.06531 0.07288 0.07958 Eigenvalues --- 0.08479 0.09730 0.11222 0.11682 0.13812 Eigenvalues --- 0.14047 0.16141 0.19942 0.21042 0.21693 Eigenvalues --- 0.25876 0.27748 0.29090 0.31225 0.32708 Eigenvalues --- 0.33894 0.34456 0.36676 0.37393 0.38569 Eigenvalues --- 0.40293 0.40631 0.42908 0.48607 0.49420 Eigenvalues --- 0.52017 0.56502 0.61029 0.65370 0.67271 Eigenvalues --- 0.72521 0.82805 0.88077 1.15544 1.24828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.19328 0.46434 -0.01816 0.11615 0.24440 Iteration 1 RMS(Cart)= 0.00006816 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 2.85238 0.00001 0.00001 -0.00002 -0.00001 2.85237 R2 2.85235 0.00001 0.00002 0.00000 0.00002 2.85237 R3 2.85237 0.00001 0.00000 0.00001 0.00001 2.85239 R4 2.85239 0.00001 0.00000 0.00002 0.00002 2.85241 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R7 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06010 R10 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06011 0.00000 0.00001 0.00001 0.00001 2.06012 R14 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 A1 1.91065 0.00000 -0.00001 0.00000 -0.00002 1.91063 A2 1.91061 0.00000 0.00001 0.00001 0.00001 1.91062 A3 1.91062 0.00000 0.00002 0.00000 0.00002 1.91063 A4 1.91066 0.00000 -0.00001 0.00000 -0.00001 1.91065 A5 1.91061 0.00000 0.00002 0.00001 0.00003 1.91064 A6 1.91065 0.00000 -0.00002 -0.00001 -0.00003 1.91062 A7 1.90049 0.00000 0.00001 -0.00001 0.00000 1.90050 A8 1.90050 0.00001 0.00002 0.00000 0.00001 1.90051 A9 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A10 1.92068 -0.00001 -0.00004 0.00002 -0.00002 1.92066 A11 1.92064 0.00000 0.00002 0.00000 0.00002 1.92066 A12 1.92066 -0.00001 -0.00002 0.00000 -0.00002 1.92064 A13 1.90051 -0.00001 -0.00002 0.00000 -0.00002 1.90049 A14 1.90049 0.00001 0.00001 0.00001 0.00002 1.90052 A15 1.90053 0.00001 -0.00003 0.00001 -0.00002 1.90051 A16 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A17 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A18 1.92065 -0.00001 0.00001 0.00000 0.00001 1.92066 A19 1.90044 0.00002 0.00004 0.00000 0.00004 1.90049 A20 1.90055 0.00000 -0.00004 0.00001 -0.00002 1.90052 A21 1.90051 0.00000 0.00001 0.00000 0.00001 1.90052 A22 1.92065 -0.00001 0.00001 -0.00001 0.00000 1.92065 A23 1.92065 -0.00001 0.00000 0.00000 0.00000 1.92065 A24 1.92067 0.00000 -0.00003 -0.00001 -0.00004 1.92063 A25 1.90051 0.00000 -0.00001 0.00000 0.00000 1.90051 A26 1.90049 0.00000 0.00000 0.00001 0.00001 1.90051 A27 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A28 1.92067 0.00000 -0.00003 0.00000 -0.00003 1.92065 A29 1.92063 0.00001 0.00002 0.00000 0.00002 1.92065 A30 1.92065 0.00000 0.00001 0.00000 0.00001 1.92065 D1 -1.04734 0.00000 0.00011 0.00000 0.00012 -1.04722 D2 1.04708 0.00000 0.00009 0.00002 0.00011 1.04718 D3 3.14148 0.00000 0.00008 0.00001 0.00009 3.14157 D4 1.04708 0.00000 0.00010 0.00000 0.00010 1.04719 D5 3.14150 0.00000 0.00008 0.00001 0.00009 3.14159 D6 -1.04729 0.00000 0.00007 0.00001 0.00007 -1.04721 D7 3.14147 0.00000 0.00009 0.00000 0.00009 3.14156 D8 -1.04730 0.00000 0.00007 0.00001 0.00007 -1.04722 D9 1.04710 0.00000 0.00006 0.00000 0.00006 1.04716 D10 1.04718 0.00000 -0.00002 -0.00005 -0.00007 1.04711 D11 3.14155 0.00000 0.00000 -0.00004 -0.00005 3.14150 D12 -1.04723 0.00000 0.00000 -0.00004 -0.00004 -1.04727 D13 -1.04722 0.00000 -0.00002 -0.00005 -0.00007 -1.04728 D14 1.04715 0.00000 0.00000 -0.00005 -0.00005 1.04711 D15 3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14152 D16 3.14155 0.00000 0.00001 -0.00004 -0.00004 3.14151 D17 -1.04726 0.00000 0.00002 -0.00004 -0.00002 -1.04728 D18 1.04714 0.00000 0.00002 -0.00004 -0.00001 1.04713 D19 1.04712 0.00000 0.00002 0.00001 0.00003 1.04714 D20 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D21 -1.04724 0.00000 -0.00002 0.00001 -0.00001 -1.04725 D22 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D23 -1.04727 0.00000 0.00002 0.00000 0.00002 -1.04725 D24 1.04718 0.00000 -0.00003 0.00000 -0.00003 1.04715 D25 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 D26 1.04713 0.00000 0.00002 0.00001 0.00003 1.04716 D27 3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14155 D28 1.04708 0.00000 0.00013 0.00002 0.00015 1.04723 D29 3.14150 0.00000 0.00009 0.00003 0.00012 -3.14156 D30 -1.04730 0.00000 0.00011 0.00002 0.00013 -1.04717 D31 -1.04731 0.00000 0.00012 0.00002 0.00014 -1.04717 D32 1.04711 0.00000 0.00009 0.00003 0.00012 1.04722 D33 3.14149 0.00000 0.00010 0.00002 0.00013 -3.14157 D34 3.14145 0.00000 0.00014 0.00002 0.00016 -3.14158 D35 -1.04731 0.00000 0.00010 0.00003 0.00013 -1.04718 D36 1.04707 0.00000 0.00011 0.00003 0.00014 1.04721 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-1.946476D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195116 0.073178 0.000009 2 6 0 0.308030 0.784709 -1.232423 3 1 0 -0.060656 1.810592 -1.222933 4 1 0 1.398141 0.779300 -1.222799 5 1 0 -0.060431 0.263377 -2.116114 6 6 0 0.307891 0.784818 1.232435 7 1 0 -0.060704 1.810731 1.222747 8 1 0 -0.060760 0.263649 2.116137 9 1 0 1.397997 0.779324 1.222977 10 6 0 -1.704535 0.073041 -0.000097 11 1 0 -2.057365 -0.442713 -0.893386 12 1 0 -2.057532 -0.442716 0.893132 13 1 0 -2.057609 1.104453 -0.000118 14 6 0 0.308135 -1.349886 0.000093 15 1 0 1.398247 -1.338768 0.000185 16 1 0 -0.060475 -1.854571 0.893337 17 1 0 -0.060331 -1.854620 -0.893181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509410 0.000000 3 H 2.128914 1.090163 0.000000 4 H 2.128928 1.090167 1.786520 0.000000 5 H 2.128918 1.090165 1.786518 1.786510 0.000000 6 C 1.509412 2.464858 2.686424 2.686420 3.408863 7 H 2.128907 2.686362 2.445680 3.028659 3.679986 8 H 2.128927 3.408865 3.680003 3.680052 4.232251 9 H 2.128920 2.686456 3.028805 2.445776 3.680046 10 C 1.509419 2.464856 2.686402 3.408871 2.686417 11 H 2.128913 2.686374 3.028669 3.679993 2.445685 12 H 2.128945 3.408876 3.680033 4.232276 3.680019 13 H 2.128945 2.686458 2.445758 3.680065 3.028790 14 C 1.509429 2.464872 3.408875 2.686450 2.686409 15 H 2.128943 2.686457 3.680066 2.445792 3.028750 16 H 2.128939 3.408878 4.232260 3.680063 3.680013 17 H 2.128935 2.686417 3.680016 3.028749 2.445706 6 7 8 9 10 6 C 0.000000 7 H 1.090162 0.000000 8 H 1.090161 1.786508 0.000000 9 H 1.090161 1.786508 1.786513 0.000000 10 C 2.464877 2.686465 2.686405 3.408878 0.000000 11 H 3.408869 3.680038 3.680028 4.232245 1.090164 12 H 2.686483 3.028860 2.445770 3.680063 1.090169 13 H 2.686437 2.445783 3.028678 3.680066 1.090171 14 C 2.464880 3.408875 2.686488 2.686407 2.464865 15 H 2.686435 3.680019 3.028811 2.445717 3.408879 16 H 2.686458 3.680075 2.445832 3.028730 2.686418 17 H 3.408881 4.232251 3.680089 3.680015 2.686426 11 12 13 14 15 11 H 0.000000 12 H 1.786518 0.000000 13 H 1.786518 1.786512 0.000000 14 C 2.686422 2.686421 3.408889 0.000000 15 H 3.680033 3.680037 4.232289 1.090169 0.000000 16 H 3.028745 2.445725 3.680031 1.090167 1.786517 17 H 2.445737 3.028729 3.680053 1.090166 1.786521 16 17 16 H 0.000000 17 H 1.786518 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 7 0 0.000009 -0.000002 0.000003 2 6 0 0.437703 0.418298 -1.382664 3 1 0 1.199283 1.193101 -1.292483 4 1 0 0.846730 -0.449191 -1.900952 5 1 0 -0.425864 0.804430 -1.924526 6 6 0 1.186778 -0.537261 0.762404 7 1 0 1.942590 0.244921 0.835849 8 1 0 0.860364 -0.836189 1.758670 9 1 0 1.589931 -1.397389 0.227521 10 6 0 -0.569006 1.192416 0.729869 11 1 0 -1.424718 1.572571 0.171572 12 1 0 -0.881889 0.879998 1.726347 13 1 0 0.200405 1.961200 0.803704 14 6 0 -1.055479 -1.073457 -0.109610 15 1 0 -0.634886 -1.929402 -0.637745 16 1 0 -1.364553 -1.368288 0.893391 17 1 0 -1.907438 -0.675723 -0.661368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174988 4.6174733 4.6174425 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 213.0907356486 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= 0.714151 -0.295280 0.377404 0.510259 Ang= -88.85 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275542 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -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 7 -0.000021504 -0.000003810 -0.000003532 2 6 0.000003213 0.000004088 -0.000005828 3 1 0.000000645 0.000001722 -0.000001824 4 1 -0.000001247 -0.000000734 0.000003388 5 1 -0.000002052 -0.000000726 0.000001954 6 6 0.000007354 0.000004403 0.000006567 7 1 0.000001393 0.000002761 0.000001870 8 1 -0.000001489 -0.000003182 0.000002107 9 1 -0.000002255 -0.000003037 -0.000004153 10 6 -0.000010960 0.000000295 0.000003694 11 1 0.000007412 0.000000318 0.000002480 12 1 0.000008173 0.000001771 -0.000001726 13 1 0.000006953 -0.000004031 -0.000000732 14 6 0.000006196 -0.000003136 -0.000000510 15 1 0.000002042 0.000001955 -0.000002859 16 1 -0.000002893 0.000001771 0.000002920 17 1 -0.000000980 -0.000000427 -0.000003817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021504 RMS 0.000004832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011577 RMS 0.000003321 Search for a local minimum. Step number 51 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 DE= -2.92D-06 DEPred=-1.95D-09 R= 1.50D+03 TightC=F SS= 1.41D+00 RLast= 5.24D-04 DXNew= 8.4090D-02 1.5717D-03 Trust test= 1.50D+03 RLast= 5.24D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 ITU= 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 ITU= -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00262 0.00511 0.01135 0.01203 0.03455 Eigenvalues --- 0.03540 0.05283 0.05935 0.07516 0.07719 Eigenvalues --- 0.08122 0.09792 0.11006 0.12092 0.13470 Eigenvalues --- 0.16499 0.16902 0.18750 0.21328 0.22159 Eigenvalues --- 0.24569 0.26433 0.27874 0.30017 0.32308 Eigenvalues --- 0.34353 0.36364 0.36673 0.37823 0.38854 Eigenvalues --- 0.41490 0.43654 0.47697 0.48628 0.49181 Eigenvalues --- 0.52732 0.57906 0.59438 0.62411 0.72062 Eigenvalues --- 0.83522 0.93211 1.00734 1.30704 1.86470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.57381 0.17820 0.19747 0.01578 0.03473 Iteration 1 RMS(Cart)= 0.00001134 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 2.85237 0.00000 0.00001 0.00000 0.00001 2.85238 R2 2.85237 0.00001 0.00000 0.00001 0.00001 2.85238 R3 2.85239 -0.00001 0.00000 0.00001 0.00001 2.85240 R4 2.85241 0.00000 -0.00001 0.00002 0.00001 2.85242 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R8 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R9 2.06010 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 2.06012 -0.00001 0.00000 0.00000 0.00000 2.06012 R13 2.06012 -0.00001 0.00000 0.00000 0.00000 2.06012 R14 2.06012 0.00000 0.00000 0.00001 0.00000 2.06013 R15 2.06012 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A2 1.91062 0.00000 -0.00001 0.00001 0.00001 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91065 0.00000 0.00001 -0.00001 0.00000 1.91065 A5 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A6 1.91062 0.00000 0.00000 0.00000 0.00001 1.91062 A7 1.90050 0.00001 0.00000 -0.00001 0.00000 1.90049 A8 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A9 1.90050 0.00000 0.00000 0.00000 -0.00001 1.90049 A10 1.92066 0.00000 0.00000 0.00001 0.00001 1.92067 A11 1.92066 0.00000 0.00000 0.00001 0.00001 1.92066 A12 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A13 1.90049 0.00001 0.00000 0.00000 0.00000 1.90049 A14 1.90052 0.00000 0.00000 0.00000 0.00000 1.90051 A15 1.90051 -0.00001 0.00000 0.00000 0.00000 1.90050 A16 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A17 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A18 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A19 1.90049 -0.00001 -0.00001 0.00000 -0.00001 1.90048 A20 1.90052 -0.00001 0.00000 0.00000 0.00000 1.90052 A21 1.90052 0.00000 0.00000 0.00000 -0.00001 1.90052 A22 1.92065 0.00001 0.00000 0.00000 0.00001 1.92066 A23 1.92065 0.00001 0.00000 0.00001 0.00000 1.92066 A24 1.92063 0.00001 0.00001 0.00000 0.00001 1.92064 A25 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A26 1.90051 -0.00001 -0.00001 0.00000 -0.00001 1.90050 A27 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A28 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A29 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A30 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 D1 -1.04722 0.00000 -0.00002 0.00003 0.00001 -1.04722 D2 1.04718 0.00000 -0.00002 0.00003 0.00001 1.04719 D3 3.14157 0.00000 -0.00002 0.00003 0.00001 3.14157 D4 1.04719 0.00000 -0.00002 0.00002 0.00001 1.04719 D5 3.14159 0.00000 -0.00002 0.00003 0.00001 -3.14159 D6 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04720 D7 3.14156 0.00000 -0.00001 0.00003 0.00002 3.14158 D8 -1.04722 0.00000 -0.00002 0.00004 0.00002 -1.04720 D9 1.04716 0.00000 -0.00001 0.00003 0.00002 1.04718 D10 1.04711 0.00000 0.00002 -0.00001 0.00001 1.04712 D11 3.14150 0.00000 0.00001 0.00000 0.00001 3.14151 D12 -1.04727 0.00000 0.00001 -0.00001 0.00001 -1.04727 D13 -1.04728 0.00000 0.00002 -0.00002 0.00000 -1.04728 D14 1.04711 0.00000 0.00001 -0.00001 0.00000 1.04711 D15 3.14152 0.00000 0.00001 -0.00001 0.00000 3.14152 D16 3.14151 0.00000 0.00001 -0.00001 0.00000 3.14151 D17 -1.04728 0.00000 0.00001 -0.00001 0.00000 -1.04728 D18 1.04713 0.00000 0.00001 -0.00001 0.00000 1.04713 D19 1.04714 0.00000 -0.00001 0.00003 0.00002 1.04716 D20 3.14154 0.00000 -0.00001 0.00003 0.00002 3.14156 D21 -1.04725 0.00000 0.00000 0.00003 0.00002 -1.04723 D22 3.14154 0.00000 -0.00001 0.00003 0.00002 3.14156 D23 -1.04725 0.00000 -0.00001 0.00003 0.00002 -1.04722 D24 1.04715 0.00000 0.00000 0.00002 0.00002 1.04718 D25 -1.04724 0.00000 -0.00001 0.00002 0.00001 -1.04723 D26 1.04716 0.00000 -0.00001 0.00002 0.00001 1.04717 D27 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D28 1.04723 0.00000 -0.00003 0.00001 -0.00002 1.04721 D29 -3.14156 0.00000 -0.00003 0.00001 -0.00002 -3.14158 D30 -1.04717 0.00000 -0.00003 0.00001 -0.00002 -1.04719 D31 -1.04717 0.00000 -0.00003 0.00001 -0.00001 -1.04718 D32 1.04722 0.00000 -0.00002 0.00001 -0.00002 1.04721 D33 -3.14157 0.00000 -0.00003 0.00001 -0.00001 -3.14158 D34 -3.14158 0.00000 -0.00003 0.00003 -0.00001 -3.14158 D35 -1.04718 0.00000 -0.00003 0.00002 -0.00001 -1.04719 D36 1.04721 0.00000 -0.00003 0.00002 -0.00001 1.04720 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.016055D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195120 0.073180 0.000004 2 6 0 0.308032 0.784713 -1.232427 3 1 0 -0.060646 1.810601 -1.222928 4 1 0 1.398142 0.779287 -1.222795 5 1 0 -0.060439 0.263384 -2.116117 6 6 0 0.307889 0.784814 1.232438 7 1 0 -0.060710 1.810729 1.222755 8 1 0 -0.060762 0.263635 2.116137 9 1 0 1.397995 0.779317 1.222974 10 6 0 -1.704543 0.073043 -0.000098 11 1 0 -2.057369 -0.442725 -0.893382 12 1 0 -2.057536 -0.442700 0.893140 13 1 0 -2.057608 1.104458 -0.000138 14 6 0 0.308141 -1.349888 0.000092 15 1 0 1.398255 -1.338755 0.000173 16 1 0 -0.060460 -1.854562 0.893349 17 1 0 -0.060334 -1.854631 -0.893177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509413 0.000000 3 H 2.128915 1.090165 0.000000 4 H 2.128922 1.090167 1.786525 0.000000 5 H 2.128916 1.090166 1.786524 1.786516 0.000000 6 C 1.509415 2.464865 2.686425 2.686420 3.408866 7 H 2.128912 2.686372 2.445683 3.028669 3.679992 8 H 2.128930 3.408872 3.680008 3.680050 4.232253 9 H 2.128921 2.686456 3.028798 2.445769 3.680047 10 C 1.509423 2.464867 2.686414 3.408874 2.686418 11 H 2.128912 2.686387 3.028693 3.679998 2.445689 12 H 2.128947 3.408884 3.680038 4.232274 3.680024 13 H 2.128942 2.686452 2.445754 3.680060 3.028771 14 C 1.509435 2.464879 3.408882 2.686437 2.686417 15 H 2.128945 2.686450 3.680057 2.445763 3.028749 16 H 2.128940 3.408883 4.232263 3.680047 3.680024 17 H 2.128941 2.686433 3.680036 3.028749 2.445724 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090163 1.786514 0.000000 9 H 1.090161 1.786513 1.786516 0.000000 10 C 2.464882 2.686468 2.686408 3.408881 0.000000 11 H 3.408872 3.680046 3.680025 4.232244 1.090165 12 H 2.686474 3.028845 2.445758 3.680056 1.090169 13 H 2.686446 2.445790 3.028695 3.680070 1.090170 14 C 2.464879 3.408879 2.686483 2.686399 2.464879 15 H 2.686433 3.680018 3.028809 2.445705 3.408890 16 H 2.686441 3.680063 2.445806 3.028707 2.686432 17 H 3.408884 4.232261 3.680084 3.680014 2.686436 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 H 1.786522 1.786516 0.000000 14 C 2.686424 2.686439 3.408897 0.000000 15 H 3.680034 3.680054 4.232290 1.090171 0.000000 16 H 3.028752 2.445745 3.680043 1.090170 1.786525 17 H 2.445736 3.028745 3.680058 1.090169 1.786528 16 17 16 H 0.000000 17 H 1.786526 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 7 0 0.000005 -0.000006 0.000001 2 6 0 0.476072 -0.335494 -1.392527 3 1 0 1.476613 -0.763803 -1.329857 4 1 0 -0.211487 -1.055519 -1.836701 5 1 0 0.497044 0.577503 -1.987891 6 6 0 -0.034061 -1.256076 0.836341 7 1 0 0.970423 -1.677291 0.881630 8 1 0 -0.378763 -1.003166 1.839172 9 1 0 -0.717717 -1.968921 0.374909 10 6 0 0.943537 0.997017 0.627734 11 1 0 0.960901 1.899643 0.016649 12 1 0 0.591163 1.232482 1.632153 13 1 0 1.940452 0.558360 0.674752 14 6 0 -1.385553 0.594555 -0.071547 15 1 0 -2.058675 -0.132692 -0.525961 16 1 0 -1.719844 0.833111 0.938310 17 1 0 -1.350112 1.500329 -0.677176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174666 4.6174650 4.6174284 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 213.0903375925 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= 0.823757 0.037489 -0.005490 0.565676 Ang= 69.07 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272795 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -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 7 0.000006674 -0.000013225 0.000012563 2 6 -0.000003831 -0.000003419 -0.000007084 3 1 0.000000895 0.000004611 -0.000002628 4 1 -0.000000941 0.000000736 -0.000000209 5 1 0.000004178 0.000002658 0.000001361 6 6 -0.000005513 0.000007536 -0.000004493 7 1 0.000002650 -0.000001951 0.000004807 8 1 -0.000001707 -0.000003982 -0.000002475 9 1 0.000001983 -0.000001351 0.000000458 10 6 -0.000003997 0.000000369 -0.000000901 11 1 -0.000004091 0.000002082 0.000001027 12 1 0.000002052 0.000000250 -0.000001677 13 1 0.000004877 -0.000003158 0.000000120 14 6 0.000001717 0.000007929 0.000004703 15 1 -0.000003790 0.000000294 -0.000000148 16 1 0.000000958 -0.000000231 -0.000006966 17 1 -0.000002113 0.000000850 0.000001543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013225 RMS 0.000004252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009413 RMS 0.000002931 Search for a local minimum. Step number 52 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 DE= 2.75D-06 DEPred=-4.02D-10 R=-6.84D+03 Trust test=-6.84D+03 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 ITU= 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 ITU= 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00309 0.00503 0.00807 0.01585 0.02987 Eigenvalues --- 0.04456 0.05615 0.06406 0.07483 0.07627 Eigenvalues --- 0.08079 0.10694 0.11271 0.11869 0.14197 Eigenvalues --- 0.15495 0.16795 0.18515 0.20897 0.23213 Eigenvalues --- 0.25559 0.27593 0.29288 0.31940 0.33870 Eigenvalues --- 0.34227 0.36990 0.37623 0.38352 0.39627 Eigenvalues --- 0.41364 0.43255 0.49344 0.50472 0.53087 Eigenvalues --- 0.54659 0.61282 0.64152 0.70956 0.76816 Eigenvalues --- 0.87910 0.92814 1.11104 1.49306 2.11800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.48023 0.19067 0.14891 0.25038 -0.07019 Iteration 1 RMS(Cart)= 0.00002708 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 2.85238 0.00001 0.00000 0.00001 0.00001 2.85239 R2 2.85238 0.00000 -0.00001 0.00001 0.00000 2.85238 R3 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85239 R4 2.85242 -0.00001 -0.00001 0.00002 0.00000 2.85242 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R6 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R7 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06010 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06013 0.00000 0.00000 0.00000 0.00000 2.06012 R15 2.06012 -0.00001 0.00000 0.00000 0.00000 2.06012 R16 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 A1 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A2 1.91063 0.00000 -0.00001 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 -0.00001 1.91063 A4 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A5 1.91063 0.00000 0.00000 0.00000 0.00001 1.91064 A6 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A7 1.90049 0.00001 0.00000 0.00001 0.00001 1.90051 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A10 1.92067 0.00000 0.00000 0.00001 0.00001 1.92067 A11 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A12 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92063 A13 1.90049 0.00001 0.00000 0.00001 0.00001 1.90050 A14 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A15 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A16 1.92065 0.00000 0.00000 0.00001 0.00000 1.92066 A17 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A18 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A19 1.90048 0.00001 0.00000 0.00000 0.00000 1.90048 A20 1.90052 0.00000 0.00000 0.00000 0.00001 1.90053 A21 1.90052 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A22 1.92066 0.00000 -0.00001 -0.00001 -0.00002 1.92064 A23 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A24 1.92064 0.00000 0.00001 0.00001 0.00002 1.92066 A25 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A26 1.90050 0.00000 0.00000 0.00000 0.00001 1.90050 A27 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A28 1.92065 0.00000 0.00001 0.00001 0.00001 1.92066 A29 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A30 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 D1 -1.04722 0.00000 -0.00004 -0.00001 -0.00005 -1.04727 D2 1.04719 0.00000 -0.00004 0.00000 -0.00004 1.04715 D3 3.14157 0.00000 -0.00004 -0.00001 -0.00005 3.14152 D4 1.04719 0.00000 -0.00004 -0.00001 -0.00005 1.04715 D5 -3.14159 0.00000 -0.00004 0.00001 -0.00003 3.14157 D6 -1.04720 0.00000 -0.00004 0.00000 -0.00004 -1.04725 D7 3.14158 0.00000 -0.00004 -0.00001 -0.00006 3.14152 D8 -1.04720 0.00000 -0.00004 0.00000 -0.00004 -1.04725 D9 1.04718 0.00000 -0.00004 -0.00001 -0.00005 1.04713 D10 1.04712 0.00000 0.00001 -0.00003 -0.00002 1.04710 D11 3.14151 0.00000 0.00001 -0.00002 -0.00001 3.14149 D12 -1.04727 0.00000 0.00001 -0.00003 -0.00002 -1.04729 D13 -1.04728 0.00000 0.00001 -0.00003 -0.00002 -1.04730 D14 1.04711 0.00000 0.00001 -0.00002 -0.00001 1.04710 D15 3.14152 0.00000 0.00001 -0.00003 -0.00002 3.14150 D16 3.14151 0.00000 0.00001 -0.00003 -0.00002 3.14149 D17 -1.04728 0.00000 0.00001 -0.00002 -0.00001 -1.04730 D18 1.04713 0.00000 0.00001 -0.00003 -0.00002 1.04710 D19 1.04716 0.00000 -0.00002 -0.00002 -0.00004 1.04712 D20 3.14156 0.00000 -0.00003 -0.00003 -0.00006 3.14150 D21 -1.04723 0.00000 -0.00002 -0.00002 -0.00004 -1.04727 D22 3.14156 0.00000 -0.00002 -0.00001 -0.00004 3.14153 D23 -1.04722 0.00000 -0.00003 -0.00002 -0.00005 -1.04727 D24 1.04718 0.00000 -0.00002 -0.00001 -0.00003 1.04714 D25 -1.04723 0.00000 -0.00002 -0.00001 -0.00003 -1.04725 D26 1.04717 0.00000 -0.00002 -0.00002 -0.00004 1.04713 D27 3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14154 D28 1.04721 0.00000 -0.00003 0.00000 -0.00003 1.04718 D29 -3.14158 0.00000 -0.00002 0.00002 -0.00001 -3.14159 D30 -1.04719 0.00000 -0.00002 0.00000 -0.00002 -1.04721 D31 -1.04718 0.00000 -0.00004 0.00000 -0.00004 -1.04722 D32 1.04721 0.00000 -0.00003 0.00002 -0.00001 1.04720 D33 -3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14158 D34 -3.14158 0.00000 -0.00004 0.00000 -0.00004 3.14156 D35 -1.04719 0.00000 -0.00003 0.00001 -0.00002 -1.04721 D36 1.04720 0.00000 -0.00003 0.00000 -0.00003 1.04717 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.994828D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195120 0.073183 0.000012 2 6 0 0.308029 0.784712 -1.232429 3 1 0 -0.060686 1.810587 -1.222971 4 1 0 1.398139 0.779317 -1.222780 5 1 0 -0.060397 0.263355 -2.116116 6 6 0 0.307890 0.784822 1.232444 7 1 0 -0.060684 1.810744 1.222760 8 1 0 -0.060776 0.263645 2.116137 9 1 0 1.397994 0.779307 1.222991 10 6 0 -1.704541 0.073044 -0.000094 11 1 0 -2.057365 -0.442695 -0.893395 12 1 0 -2.057544 -0.442739 0.893114 13 1 0 -2.057594 1.104461 -0.000104 14 6 0 0.308140 -1.349887 0.000097 15 1 0 1.398254 -1.338765 0.000138 16 1 0 -0.060445 -1.854563 0.893357 17 1 0 -0.060365 -1.854629 -0.893161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509418 0.000000 3 H 2.128928 1.090166 0.000000 4 H 2.128925 1.090166 1.786531 0.000000 5 H 2.128924 1.090163 1.786515 1.786504 0.000000 6 C 1.509417 2.464873 2.686467 2.686410 3.408874 7 H 2.128920 2.686381 2.445731 3.028642 3.680015 8 H 2.128922 3.408874 3.680037 3.680044 4.232254 9 H 2.128920 2.686473 3.028864 2.445772 3.680048 10 C 1.509421 2.464865 2.686400 3.408872 2.686443 11 H 2.128911 2.686365 3.028634 3.679989 2.445697 12 H 2.128950 3.408886 3.680046 4.232278 3.680031 13 H 2.128930 2.686454 2.445743 3.680047 3.028822 14 C 1.509437 2.464879 3.408889 2.686454 2.686397 15 H 2.128952 2.686440 3.680071 2.445771 3.028693 16 H 2.128945 3.408887 4.232277 3.680058 3.680015 17 H 2.128938 2.686436 3.680025 3.028788 2.445706 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 H 1.090162 1.786515 0.000000 9 H 1.090158 1.786506 1.786512 0.000000 10 C 2.464885 2.686492 2.686397 3.408881 0.000000 11 H 3.408874 3.680058 3.680022 4.232243 1.090164 12 H 2.686509 3.028911 2.445781 3.680075 1.090167 13 H 2.686421 2.445789 3.028651 3.680051 1.090168 14 C 2.464886 3.408889 2.686487 2.686395 2.464877 15 H 2.686465 3.680042 3.028852 2.445730 3.408892 16 H 2.686449 3.680079 2.445813 3.028692 2.686443 17 H 3.408887 4.232266 3.680076 3.680017 2.686412 11 12 13 14 15 11 H 0.000000 12 H 1.786509 0.000000 13 H 1.786521 1.786523 0.000000 14 C 2.686436 2.686421 3.408888 0.000000 15 H 3.680033 3.680055 4.232285 1.090171 0.000000 16 H 3.028786 2.445742 3.680040 1.090168 1.786530 17 H 2.445724 3.028685 3.680039 1.090169 1.786524 16 17 16 H 0.000000 17 H 1.786517 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 7 0 0.000012 0.000001 0.000005 2 6 0 0.237481 0.627237 -1.352225 3 1 0 0.968015 1.429398 -1.245839 4 1 0 0.616118 -0.135117 -2.033337 5 1 0 -0.705125 1.027434 -1.726112 6 6 0 1.297968 -0.558959 0.530301 7 1 0 2.020354 0.252343 0.621973 8 1 0 1.115794 -1.009145 1.506313 9 1 0 1.668285 -1.312179 -0.165379 10 6 0 -0.524906 1.045125 0.954221 11 1 0 -1.461543 1.442164 0.562395 12 1 0 -0.693046 0.582412 1.926892 13 1 0 0.211616 1.843976 1.042751 14 6 0 -1.010542 -1.113407 -0.132296 15 1 0 -0.622276 -1.862261 -0.822903 16 1 0 -1.174825 -1.559385 0.848817 17 1 0 -1.943451 -0.699619 -0.515610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174634 4.6174489 4.6174199 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 213.0902000356 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= 0.802130 -0.129835 -0.007778 -0.582812 Ang= -73.33 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272856 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -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 7 -0.000012751 -0.000007923 -0.000010958 2 6 0.000005484 -0.000001605 0.000002388 3 1 0.000000766 -0.000000532 -0.000001547 4 1 -0.000002653 0.000002450 0.000001085 5 1 -0.000000662 -0.000000065 0.000000576 6 6 0.000000900 0.000002302 -0.000000678 7 1 -0.000001127 -0.000000988 0.000000969 8 1 -0.000000481 -0.000000907 0.000004701 9 1 0.000004284 0.000000096 0.000001623 10 6 0.000003627 0.000000015 0.000005799 11 1 -0.000002741 0.000002120 -0.000001292 12 1 0.000002758 -0.000000083 -0.000002742 13 1 0.000000477 -0.000001928 0.000001266 14 6 0.000001294 0.000002858 -0.000001309 15 1 -0.000003188 -0.000001127 0.000002879 16 1 0.000000885 0.000002544 -0.000003633 17 1 0.000003128 0.000002773 0.000000874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012751 RMS 0.000003450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006830 RMS 0.000002112 Search for a local minimum. Step number 53 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 DE= -6.12D-08 DEPred=-1.99D-10 R= 3.07D+02 Trust test= 3.07D+02 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 ITU= -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 ITU= 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00008 0.00050 0.00254 0.00466 Eigenvalues --- 0.01404 0.02698 0.03005 0.04226 0.05745 Eigenvalues --- 0.06730 0.07502 0.08882 0.10141 0.10934 Eigenvalues --- 0.11944 0.15097 0.16034 0.18588 0.18916 Eigenvalues --- 0.21355 0.24426 0.25826 0.26899 0.28288 Eigenvalues --- 0.30848 0.32453 0.35733 0.36910 0.37655 Eigenvalues --- 0.37971 0.38738 0.41491 0.42311 0.45615 Eigenvalues --- 0.48545 0.52115 0.54670 0.59568 0.65170 Eigenvalues --- 0.79008 0.89033 1.14600 1.27969 1.45218 Eigenvalue 1 is 2.32D-09 Eigenvector: D2 D1 D5 D8 D4 1 0.31009 0.30191 0.27065 0.26652 0.26248 D7 D3 D6 D9 D25 1 0.25835 0.24673 0.20730 0.20317 -0.19559 Eigenvalue 2 is 8.11D-05 Eigenvector: D20 D21 D1 D23 D36 1 -0.30648 -0.26829 -0.25093 -0.24791 -0.24590 D34 D24 D26 A11 D7 1 -0.22712 -0.20972 -0.19956 -0.18951 -0.18751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-7.60248924D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.54285 0.04287 -0.73707 0.35793 0.79342 Iteration 1 RMS(Cart)= 0.00039451 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85239 0.00000 0.00001 -0.00006 -0.00005 2.85233 R2 2.85238 0.00001 -0.00001 0.00015 0.00014 2.85252 R3 2.85239 0.00000 -0.00001 0.00014 0.00013 2.85252 R4 2.85242 -0.00001 -0.00004 0.00002 -0.00002 2.85240 R5 2.06012 0.00000 0.00000 0.00000 0.00001 2.06012 R6 2.06012 0.00000 0.00000 0.00016 0.00015 2.06027 R7 2.06011 0.00000 0.00001 0.00004 0.00004 2.06015 R8 2.06011 0.00000 0.00000 0.00011 0.00012 2.06023 R9 2.06011 0.00000 0.00001 0.00008 0.00008 2.06019 R10 2.06010 0.00000 0.00001 0.00006 0.00006 2.06017 R11 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R12 2.06012 0.00000 0.00000 -0.00002 -0.00002 2.06010 R13 2.06012 0.00000 -0.00001 -0.00001 -0.00002 2.06010 R14 2.06012 0.00000 -0.00001 -0.00017 -0.00018 2.05995 R15 2.06012 0.00000 -0.00001 0.00009 0.00008 2.06020 R16 2.06012 0.00000 -0.00001 0.00012 0.00012 2.06024 A1 1.91064 0.00000 0.00000 -0.00007 -0.00007 1.91057 A2 1.91063 0.00000 -0.00001 0.00018 0.00017 1.91079 A3 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 A4 1.91065 0.00000 0.00001 -0.00015 -0.00014 1.91051 A5 1.91064 0.00000 -0.00001 0.00002 0.00000 1.91064 A6 1.91062 0.00000 0.00001 0.00010 0.00011 1.91073 A7 1.90051 0.00000 0.00001 -0.00017 -0.00017 1.90034 A8 1.90050 0.00000 0.00000 0.00001 0.00002 1.90052 A9 1.90050 0.00000 -0.00001 -0.00021 -0.00022 1.90029 A10 1.92067 0.00000 -0.00002 -0.00001 -0.00002 1.92065 A11 1.92065 0.00000 0.00000 0.00027 0.00027 1.92092 A12 1.92063 0.00000 0.00002 0.00009 0.00011 1.92075 A13 1.90050 0.00000 0.00000 0.00020 0.00019 1.90069 A14 1.90050 0.00000 0.00000 -0.00018 -0.00019 1.90032 A15 1.90050 0.00000 0.00000 0.00007 0.00006 1.90057 A16 1.92066 0.00000 -0.00001 0.00006 0.00006 1.92071 A17 1.92065 0.00000 0.00001 -0.00018 -0.00016 1.92048 A18 1.92066 0.00000 0.00000 0.00004 0.00004 1.92070 A19 1.90048 0.00000 -0.00001 0.00021 0.00020 1.90068 A20 1.90053 0.00000 0.00000 0.00018 0.00018 1.90071 A21 1.90050 0.00000 0.00000 -0.00031 -0.00032 1.90018 A22 1.92064 0.00000 0.00002 -0.00046 -0.00044 1.92020 A23 1.92066 0.00000 -0.00001 0.00026 0.00025 1.92090 A24 1.92066 0.00000 0.00001 0.00013 0.00014 1.92080 A25 1.90051 0.00000 -0.00001 -0.00034 -0.00034 1.90017 A26 1.90050 0.00000 -0.00001 -0.00015 -0.00017 1.90034 A27 1.90049 0.00000 0.00001 0.00018 0.00020 1.90069 A28 1.92066 0.00000 0.00001 0.00013 0.00013 1.92080 A29 1.92065 0.00000 0.00000 -0.00017 -0.00017 1.92048 A30 1.92065 0.00000 0.00000 0.00034 0.00035 1.92099 D1 -1.04727 0.00000 -0.00005 -0.00065 -0.00070 -1.04796 D2 1.04715 0.00000 -0.00006 -0.00075 -0.00082 1.04634 D3 3.14152 0.00000 -0.00005 -0.00075 -0.00080 3.14073 D4 1.04715 0.00000 -0.00004 -0.00076 -0.00080 1.04634 D5 3.14157 0.00000 -0.00006 -0.00087 -0.00092 3.14064 D6 -1.04725 0.00000 -0.00004 -0.00087 -0.00090 -1.04815 D7 3.14152 0.00000 -0.00004 -0.00058 -0.00061 3.14091 D8 -1.04725 0.00000 -0.00005 -0.00068 -0.00073 -1.04798 D9 1.04713 0.00000 -0.00003 -0.00068 -0.00071 1.04641 D10 1.04710 0.00000 0.00004 0.00041 0.00045 1.04755 D11 3.14149 0.00000 0.00003 0.00050 0.00053 -3.14116 D12 -1.04729 0.00000 0.00003 0.00047 0.00050 -1.04679 D13 -1.04730 0.00000 0.00005 0.00033 0.00037 -1.04693 D14 1.04710 0.00000 0.00004 0.00041 0.00045 1.04754 D15 3.14150 0.00000 0.00004 0.00038 0.00042 -3.14127 D16 3.14149 0.00000 0.00004 0.00028 0.00032 -3.14137 D17 -1.04730 0.00000 0.00002 0.00037 0.00039 -1.04691 D18 1.04710 0.00000 0.00002 0.00034 0.00037 1.04747 D19 1.04712 0.00000 -0.00004 0.00055 0.00051 1.04763 D20 3.14150 0.00000 -0.00003 0.00023 0.00020 -3.14148 D21 -1.04727 0.00000 -0.00002 0.00030 0.00028 -1.04698 D22 3.14153 0.00000 -0.00004 0.00049 0.00045 -3.14121 D23 -1.04727 0.00000 -0.00003 0.00016 0.00013 -1.04714 D24 1.04714 0.00000 -0.00002 0.00024 0.00022 1.04736 D25 -1.04725 0.00000 -0.00004 0.00048 0.00044 -1.04682 D26 1.04713 0.00000 -0.00003 0.00015 0.00012 1.04725 D27 3.14154 0.00000 -0.00002 0.00023 0.00021 -3.14143 D28 1.04718 0.00000 -0.00006 -0.00016 -0.00022 1.04697 D29 -3.14159 0.00000 -0.00006 -0.00030 -0.00036 3.14124 D30 -1.04721 0.00000 -0.00006 0.00014 0.00008 -1.04713 D31 -1.04722 0.00000 -0.00005 -0.00003 -0.00009 -1.04730 D32 1.04720 0.00000 -0.00006 -0.00017 -0.00023 1.04697 D33 3.14158 0.00000 -0.00005 0.00026 0.00021 -3.14140 D34 3.14156 0.00000 -0.00007 0.00008 0.00001 3.14157 D35 -1.04721 0.00000 -0.00007 -0.00006 -0.00013 -1.04734 D36 1.04717 0.00000 -0.00007 0.00037 0.00031 1.04747 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001301 0.000006 NO RMS Displacement 0.000395 0.000004 NO Predicted change in Energy=-3.256044D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195175 0.073131 -0.000093 2 6 0 0.308159 0.784629 -1.232442 3 1 0 -0.061099 1.810316 -1.223179 4 1 0 1.398349 0.779831 -1.222298 5 1 0 -0.059709 0.262713 -2.116062 6 6 0 0.307899 0.784761 1.232409 7 1 0 -0.060848 1.810689 1.223105 8 1 0 -0.060540 0.263179 2.116013 9 1 0 1.398037 0.779586 1.222804 10 6 0 -1.704665 0.073192 -0.000029 11 1 0 -2.057864 -0.442854 -0.893000 12 1 0 -2.057816 -0.442397 0.893220 13 1 0 -2.057250 1.104758 -0.000215 14 6 0 0.308049 -1.349940 -0.000063 15 1 0 1.398065 -1.338469 -0.000135 16 1 0 -0.060436 -1.854434 0.893392 17 1 0 -0.060230 -1.854791 -0.893427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509390 0.000000 3 H 2.128785 1.090170 0.000000 4 H 2.128973 1.090247 1.786585 0.000000 5 H 2.128759 1.090186 1.786706 1.786661 0.000000 6 C 1.509490 2.464851 2.686602 2.686018 3.408801 7 H 2.129170 2.686760 2.446284 3.028518 3.680525 8 H 2.128884 3.408812 3.680194 3.679620 4.232074 9 H 2.129056 2.686279 3.028913 2.445103 3.679702 10 C 1.509490 2.465045 2.686076 3.409102 2.686892 11 H 2.129116 2.687006 3.028673 3.680869 2.446697 12 H 2.129133 3.409086 3.679774 4.232532 3.680405 13 H 2.128750 2.686266 2.445010 3.679705 3.029194 14 C 1.509426 2.464781 3.408739 2.686733 2.685767 15 H 2.128622 2.685894 3.679653 2.445584 3.027546 16 H 2.128844 3.408766 4.232052 3.680156 3.679555 17 H 2.129117 2.686481 3.679911 3.029330 2.445130 6 7 8 9 10 6 C 0.000000 7 H 1.090224 0.000000 8 H 1.090207 1.786637 0.000000 9 H 1.090192 1.786482 1.786601 0.000000 10 C 2.464883 2.686464 2.686424 3.408969 0.000000 11 H 3.408993 3.680276 3.679938 4.232521 1.090161 12 H 2.686554 3.028713 2.445848 3.680324 1.090156 13 H 2.686203 2.445501 3.028783 3.679744 1.090157 14 C 2.464941 3.409076 2.686222 2.686700 2.465020 15 H 2.686211 3.679937 3.028347 2.445759 3.408772 16 H 2.686252 3.679923 2.445216 3.028814 2.686528 17 H 3.409095 4.232665 3.680017 3.680342 2.686903 11 12 13 14 15 11 H 0.000000 12 H 1.786220 0.000000 13 H 1.786664 1.786592 0.000000 14 C 2.686575 2.686802 3.408839 0.000000 15 H 3.680052 3.680236 4.231851 1.090076 0.000000 16 H 3.028775 2.446094 3.680029 1.090210 1.786571 17 H 2.446244 3.029408 3.680332 1.090231 1.786388 16 17 16 H 0.000000 17 H 1.786819 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 7 0 -0.000004 0.000068 -0.000043 2 6 0 -0.866154 -0.219397 -1.216545 3 1 0 -0.337164 -0.869572 -1.913619 4 1 0 -1.800438 -0.687018 -0.904962 5 1 0 -1.068341 0.744440 -1.684140 6 6 0 0.287353 -1.327201 0.659004 7 1 0 0.807265 -1.969439 -0.052200 8 1 0 0.912574 -1.157649 1.535873 9 1 0 -0.656202 -1.785628 0.955766 10 6 0 1.298890 0.646361 -0.416864 11 1 0 1.080890 1.603518 -0.890970 12 1 0 1.916678 0.800334 0.468049 13 1 0 1.810299 -0.011315 -1.119975 14 6 0 -0.720089 0.900247 0.974391 15 1 0 -1.655720 0.424538 1.268602 16 1 0 -0.086771 1.051994 1.848713 17 1 0 -0.923038 1.855261 0.489250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176971 4.6173327 4.6169691 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 213.0874520262 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= 0.641250 0.351988 -0.366728 0.574816 Ang= 100.23 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272630 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -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 7 -0.000018856 -0.000009127 0.000041864 2 6 0.000004541 -0.000003598 0.000002240 3 1 0.000004563 -0.000002154 -0.000028927 4 1 -0.000057429 -0.000007750 -0.000007427 5 1 0.000018092 0.000038409 -0.000008441 6 6 -0.000011072 -0.000013378 0.000012488 7 1 -0.000007607 -0.000042554 -0.000013953 8 1 0.000017629 0.000028922 -0.000010428 9 1 -0.000019857 -0.000017625 0.000002243 10 6 0.000032588 0.000000867 -0.000016817 11 1 0.000021227 0.000027077 -0.000031951 12 1 0.000028704 0.000017452 0.000027779 13 1 -0.000034005 -0.000014611 -0.000006199 14 6 -0.000039777 0.000016591 0.000013954 15 1 0.000062803 -0.000031776 0.000019657 16 1 0.000013159 -0.000010593 -0.000045726 17 1 -0.000014703 0.000023847 0.000049643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062803 RMS 0.000025338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062320 RMS 0.000024280 Search for a local minimum. Step number 54 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 DE= 2.26D-07 DEPred=-3.26D-09 R=-6.94D+01 Trust test=-6.94D+01 RLast= 3.12D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 ITU= 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 ITU= -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00023 0.00048 0.00237 0.00570 Eigenvalues --- 0.01420 0.02979 0.03666 0.04618 0.05457 Eigenvalues --- 0.05938 0.07013 0.07490 0.09818 0.10465 Eigenvalues --- 0.12335 0.14217 0.15337 0.16341 0.18448 Eigenvalues --- 0.19863 0.22400 0.24797 0.25828 0.27809 Eigenvalues --- 0.28008 0.32512 0.34172 0.34923 0.36159 Eigenvalues --- 0.37308 0.38105 0.38764 0.42126 0.43033 Eigenvalues --- 0.46758 0.47440 0.52548 0.56632 0.57829 Eigenvalues --- 0.67485 0.78040 0.87048 1.12945 1.20024 Eigenvalue 1 is 8.54D-09 Eigenvector: D1 D2 D7 D8 D4 1 0.36004 0.34467 0.32609 0.31072 0.27249 D5 D3 D9 D34 D6 1 0.25712 0.24252 0.20857 0.18072 0.15497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-9.32508778D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.02483 1.56613 -0.44706 0.55759 -0.70148 Iteration 1 RMS(Cart)= 0.00080487 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85233 0.00004 0.00005 0.00022 0.00027 2.85260 R2 2.85252 -0.00004 -0.00012 0.00017 0.00005 2.85257 R3 2.85252 -0.00005 -0.00012 0.00014 0.00002 2.85255 R4 2.85240 0.00001 0.00004 -0.00025 -0.00022 2.85219 R5 2.06012 0.00000 -0.00001 -0.00003 -0.00004 2.06009 R6 2.06027 -0.00006 -0.00014 -0.00008 -0.00023 2.06004 R7 2.06015 -0.00002 -0.00004 -0.00003 -0.00008 2.06008 R8 2.06023 -0.00004 -0.00011 0.00009 -0.00003 2.06020 R9 2.06019 -0.00003 -0.00008 -0.00010 -0.00018 2.06001 R10 2.06017 -0.00002 -0.00006 -0.00002 -0.00008 2.06009 R11 2.06010 0.00001 0.00000 -0.00003 -0.00003 2.06008 R12 2.06010 0.00001 0.00002 -0.00006 -0.00005 2.06005 R13 2.06010 0.00000 0.00003 -0.00009 -0.00006 2.06004 R14 2.05995 0.00006 0.00018 -0.00001 0.00017 2.06011 R15 2.06020 -0.00004 -0.00008 0.00003 -0.00004 2.06016 R16 2.06024 -0.00005 -0.00011 -0.00005 -0.00016 2.06007 A1 1.91057 0.00001 0.00006 -0.00024 -0.00019 1.91038 A2 1.91079 -0.00002 -0.00016 0.00031 0.00016 1.91095 A3 1.91055 0.00002 0.00008 -0.00002 0.00006 1.91061 A4 1.91051 0.00001 0.00013 -0.00024 -0.00012 1.91040 A5 1.91064 -0.00001 0.00002 0.00014 0.00015 1.91079 A6 1.91073 0.00000 -0.00013 0.00006 -0.00007 1.91066 A7 1.90034 0.00003 0.00017 0.00041 0.00059 1.90093 A8 1.90052 -0.00001 -0.00001 -0.00040 -0.00041 1.90011 A9 1.90029 0.00005 0.00022 -0.00011 0.00011 1.90039 A10 1.92065 -0.00001 0.00001 -0.00004 -0.00002 1.92063 A11 1.92092 -0.00004 -0.00025 0.00034 0.00009 1.92101 A12 1.92075 -0.00002 -0.00013 -0.00021 -0.00034 1.92041 A13 1.90069 -0.00004 -0.00019 0.00016 -0.00003 1.90066 A14 1.90032 0.00004 0.00019 -0.00008 0.00011 1.90043 A15 1.90057 -0.00001 -0.00008 0.00003 -0.00004 1.90052 A16 1.92071 0.00000 -0.00004 -0.00017 -0.00021 1.92050 A17 1.92048 0.00002 0.00015 -0.00001 0.00015 1.92063 A18 1.92070 -0.00001 -0.00003 0.00006 0.00003 1.92073 A19 1.90068 -0.00003 -0.00017 0.00018 0.00001 1.90070 A20 1.90071 -0.00005 -0.00018 -0.00026 -0.00045 1.90026 A21 1.90018 0.00006 0.00031 -0.00043 -0.00012 1.90006 A22 1.92020 0.00005 0.00043 0.00069 0.00112 1.92131 A23 1.92090 -0.00002 -0.00023 -0.00008 -0.00032 1.92059 A24 1.92080 -0.00001 -0.00015 -0.00011 -0.00026 1.92054 A25 1.90017 0.00005 0.00034 -0.00009 0.00025 1.90041 A26 1.90034 0.00003 0.00018 -0.00010 0.00008 1.90041 A27 1.90069 -0.00004 -0.00020 0.00012 -0.00008 1.90061 A28 1.92080 -0.00003 -0.00014 -0.00013 -0.00027 1.92053 A29 1.92048 0.00000 0.00018 0.00024 0.00042 1.92090 A30 1.92099 -0.00002 -0.00034 -0.00005 -0.00039 1.92060 D1 -1.04796 0.00000 0.00073 0.00146 0.00219 -1.04577 D2 1.04634 0.00000 0.00085 0.00142 0.00227 1.04860 D3 3.14073 0.00000 0.00081 0.00086 0.00168 -3.14078 D4 1.04634 0.00000 0.00083 0.00120 0.00203 1.04837 D5 3.14064 0.00001 0.00094 0.00116 0.00211 -3.14044 D6 -1.04815 0.00000 0.00091 0.00060 0.00151 -1.04664 D7 3.14091 0.00000 0.00063 0.00145 0.00208 -3.14020 D8 -1.04798 0.00000 0.00074 0.00141 0.00216 -1.04582 D9 1.04641 0.00000 0.00071 0.00086 0.00157 1.04798 D10 1.04755 -0.00001 -0.00050 0.00007 -0.00043 1.04712 D11 -3.14116 -0.00001 -0.00055 -0.00008 -0.00064 3.14138 D12 -1.04679 -0.00001 -0.00053 -0.00003 -0.00056 -1.04735 D13 -1.04693 0.00000 -0.00042 -0.00001 -0.00043 -1.04736 D14 1.04754 0.00000 -0.00047 -0.00017 -0.00064 1.04690 D15 -3.14127 0.00000 -0.00045 -0.00012 -0.00057 3.14135 D16 -3.14137 0.00001 -0.00035 -0.00002 -0.00037 3.14144 D17 -1.04691 0.00000 -0.00041 -0.00017 -0.00058 -1.04748 D18 1.04747 0.00001 -0.00038 -0.00012 -0.00050 1.04697 D19 1.04763 -0.00001 -0.00050 -0.00028 -0.00078 1.04685 D20 -3.14148 0.00000 -0.00020 0.00051 0.00031 -3.14117 D21 -1.04698 0.00000 -0.00030 -0.00003 -0.00034 -1.04732 D22 -3.14121 0.00000 -0.00045 -0.00054 -0.00099 3.14099 D23 -1.04714 0.00001 -0.00014 0.00025 0.00011 -1.04703 D24 1.04736 0.00000 -0.00025 -0.00029 -0.00054 1.04682 D25 -1.04682 -0.00001 -0.00043 -0.00049 -0.00092 -1.04774 D26 1.04725 0.00000 -0.00012 0.00030 0.00018 1.04743 D27 -3.14143 -0.00001 -0.00023 -0.00024 -0.00047 3.14128 D28 1.04697 0.00001 0.00029 0.00044 0.00073 1.04770 D29 3.14124 0.00002 0.00042 0.00017 0.00059 -3.14135 D30 -1.04713 0.00000 0.00000 0.00012 0.00012 -1.04701 D31 -1.04730 0.00000 0.00016 0.00066 0.00083 -1.04648 D32 1.04697 0.00001 0.00029 0.00040 0.00069 1.04766 D33 -3.14140 -0.00002 -0.00013 0.00035 0.00022 -3.14118 D34 3.14157 -0.00001 0.00008 0.00084 0.00092 -3.14070 D35 -1.04734 0.00001 0.00021 0.00058 0.00078 -1.04656 D36 1.04747 -0.00002 -0.00022 0.00053 0.00031 1.04778 Item Value Threshold Converged? Maximum Force 0.000062 0.000002 NO RMS Force 0.000024 0.000001 NO Maximum Displacement 0.003346 0.000006 NO RMS Displacement 0.000805 0.000004 NO Predicted change in Energy=-1.366358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195216 0.073014 -0.000138 2 6 0 0.308076 0.784769 -1.232531 3 1 0 -0.059349 1.811087 -1.222702 4 1 0 1.398141 0.778060 -1.223054 5 1 0 -0.060878 0.263857 -2.116241 6 6 0 0.307648 0.784968 1.232296 7 1 0 -0.061068 1.810887 1.222616 8 1 0 -0.061076 0.263886 2.115958 9 1 0 1.397745 0.779604 1.222938 10 6 0 -1.704719 0.072688 0.000086 11 1 0 -2.057890 -0.442666 -0.893278 12 1 0 -2.057173 -0.442852 0.893609 13 1 0 -2.057434 1.104174 0.000368 14 6 0 0.308238 -1.349854 -0.000087 15 1 0 1.398343 -1.338445 0.000672 16 1 0 -0.060670 -1.854663 0.892988 17 1 0 -0.059791 -1.854615 -0.893500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509533 0.000000 3 H 2.129324 1.090150 0.000000 4 H 2.128708 1.090126 1.786455 0.000000 5 H 2.128934 1.090147 1.786711 1.786316 0.000000 6 C 1.509517 2.464827 2.686005 2.686627 3.408821 7 H 2.129161 2.686435 2.445319 3.029410 3.679846 8 H 2.128917 3.408808 3.679740 3.680039 4.232198 9 H 2.129016 2.686398 3.027910 2.445993 3.680175 10 C 1.509503 2.465309 2.687840 3.409012 2.686558 11 H 2.129127 2.686910 3.030196 3.680092 2.445990 12 H 2.128799 3.409095 3.681075 4.232031 3.680193 13 H 2.128649 2.686578 2.447033 3.680232 3.028597 14 C 1.509311 2.464860 3.409026 2.685434 2.686711 15 H 2.128767 2.686542 3.679819 2.444811 3.029524 16 H 2.128783 3.408871 4.232478 3.679265 3.680160 17 H 2.128894 2.686376 3.680455 3.027400 2.446021 6 7 8 9 10 6 C 0.000000 7 H 1.090209 0.000000 8 H 1.090111 1.786413 0.000000 9 H 1.090150 1.786527 1.786507 0.000000 10 C 2.464813 2.686542 2.686081 3.408868 0.000000 11 H 3.408946 3.680055 3.679943 4.232461 1.090146 12 H 2.686006 3.028535 2.444999 3.679581 1.090132 13 H 2.685731 2.445161 3.027746 3.679440 1.090124 14 C 2.465002 3.409058 2.686670 2.686523 2.464878 15 H 2.686148 3.679853 3.028498 2.445417 3.408855 16 H 2.686715 3.680342 2.446202 3.029060 2.686048 17 H 3.409020 4.232476 3.680337 3.680059 2.686779 11 12 13 14 15 11 H 0.000000 12 H 1.786886 0.000000 13 H 1.786425 1.786383 0.000000 14 C 2.686884 2.686358 3.408615 0.000000 15 H 3.680641 3.679676 4.231877 1.090165 0.000000 16 H 3.028757 2.445247 3.679477 1.090187 1.786457 17 H 2.446630 3.029252 3.680218 1.090145 1.786654 16 17 16 H 0.000000 17 H 1.786488 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 7 0 -0.000010 0.000150 -0.000055 2 6 0 -1.216271 -0.369743 -0.814043 3 1 0 -1.001676 -1.278129 -1.377258 4 1 0 -2.054807 -0.538482 -0.138202 5 1 0 -1.445904 0.448328 -1.497013 6 6 0 0.330378 -1.125271 0.950164 7 1 0 0.533764 -2.027100 0.372328 8 1 0 1.209356 -0.848733 1.532629 9 1 0 -0.520099 -1.289505 1.612088 10 6 0 1.170269 0.238753 -0.923156 11 1 0 0.921932 1.052073 -1.605253 12 1 0 2.042409 0.504498 -0.325544 13 1 0 1.367088 -0.673881 -1.485946 14 6 0 -0.284338 1.256265 0.786935 15 1 0 -1.129722 1.073184 1.450461 16 1 0 0.599477 1.514672 1.370548 17 1 0 -0.521977 2.062003 0.092148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178594 4.6173989 4.6165783 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 213.0875074750 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= 0.974449 0.152368 -0.145285 0.078270 Ang= 25.96 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272806 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -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 7 -0.000030904 0.000121168 -0.000004988 2 6 0.000011989 -0.000093420 0.000028385 3 1 -0.000038106 -0.000013756 0.000014662 4 1 0.000029446 0.000023381 -0.000009797 5 1 -0.000024030 0.000018382 -0.000016003 6 6 -0.000013357 -0.000006502 -0.000024179 7 1 0.000001875 -0.000033004 -0.000025997 8 1 0.000002599 -0.000024327 0.000033894 9 1 0.000009665 -0.000002776 -0.000000761 10 6 0.000101910 0.000097863 -0.000004994 11 1 -0.000000864 -0.000037366 0.000014899 12 1 -0.000034412 -0.000038885 -0.000018181 13 1 -0.000043670 0.000022000 -0.000006989 14 6 0.000015838 -0.000012498 0.000064254 15 1 0.000001822 -0.000019299 -0.000018359 16 1 0.000003342 0.000000498 -0.000012541 17 1 0.000006854 -0.000001456 -0.000013307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121168 RMS 0.000036249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065096 RMS 0.000022489 Search for a local minimum. Step number 55 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 DE= -1.75D-07 DEPred=-1.37D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.90D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 ITU= -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 ITU= -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00019 0.00117 0.00256 0.00739 Eigenvalues --- 0.01540 0.02585 0.03158 0.03992 0.05911 Eigenvalues --- 0.06384 0.06910 0.07521 0.09770 0.09972 Eigenvalues --- 0.12495 0.14174 0.15656 0.15929 0.18288 Eigenvalues --- 0.19894 0.23252 0.24059 0.25845 0.26354 Eigenvalues --- 0.27537 0.29909 0.32259 0.34663 0.35302 Eigenvalues --- 0.37019 0.37959 0.38262 0.41692 0.42431 Eigenvalues --- 0.46051 0.46569 0.51397 0.54576 0.56565 Eigenvalues --- 0.66505 0.75172 0.85199 1.07229 1.18296 Eigenvalue 1 is 5.96D-07 Eigenvector: D11 D32 D12 D31 D25 1 -0.25944 -0.24507 -0.23826 -0.22992 -0.22968 D26 R4 D14 D15 D33 1 -0.22864 -0.21953 -0.21844 -0.19726 -0.19280 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-1.29991751D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.02505 0.01180 0.48176 0.27256 0.20882 Iteration 1 RMS(Cart)= 0.00055978 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85260 -0.00005 -0.00022 0.00000 -0.00022 2.85238 R2 2.85257 -0.00005 -0.00019 0.00003 -0.00016 2.85241 R3 2.85255 -0.00002 -0.00015 -0.00003 -0.00018 2.85236 R4 2.85219 0.00004 0.00023 0.00002 0.00025 2.85243 R5 2.06009 0.00000 0.00003 0.00000 0.00003 2.06011 R6 2.06004 0.00003 0.00008 0.00000 0.00007 2.06011 R7 2.06008 0.00001 0.00003 -0.00001 0.00002 2.06010 R8 2.06020 -0.00003 -0.00008 -0.00001 -0.00009 2.06010 R9 2.06001 0.00004 0.00010 0.00000 0.00009 2.06010 R10 2.06009 0.00001 0.00002 -0.00002 0.00000 2.06008 R11 2.06008 0.00001 0.00003 -0.00002 0.00002 2.06009 R12 2.06005 0.00001 0.00007 -0.00003 0.00004 2.06009 R13 2.06004 0.00004 0.00008 -0.00002 0.00007 2.06010 R14 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R15 2.06016 -0.00001 -0.00003 -0.00001 -0.00004 2.06011 R16 2.06007 0.00001 0.00005 0.00000 0.00005 2.06012 A1 1.91038 0.00002 0.00025 0.00000 0.00024 1.91063 A2 1.91095 -0.00004 -0.00031 0.00001 -0.00030 1.91065 A3 1.91061 0.00001 0.00001 -0.00002 0.00000 1.91061 A4 1.91040 0.00002 0.00024 0.00000 0.00024 1.91064 A5 1.91079 -0.00003 -0.00015 0.00002 -0.00013 1.91066 A6 1.91066 0.00001 -0.00004 -0.00001 -0.00005 1.91062 A7 1.90093 -0.00007 -0.00042 0.00002 -0.00040 1.90053 A8 1.90011 0.00005 0.00039 0.00001 0.00040 1.90051 A9 1.90039 0.00002 0.00010 0.00001 0.00011 1.90050 A10 1.92063 0.00001 0.00004 0.00000 0.00005 1.92067 A11 1.92101 0.00000 -0.00034 -0.00002 -0.00036 1.92065 A12 1.92041 0.00000 0.00023 -0.00002 0.00021 1.92061 A13 1.90066 -0.00004 -0.00016 0.00003 -0.00013 1.90053 A14 1.90043 0.00002 0.00008 -0.00001 0.00007 1.90050 A15 1.90052 0.00000 -0.00002 -0.00002 -0.00004 1.90048 A16 1.92050 0.00002 0.00015 0.00003 0.00017 1.92068 A17 1.92063 0.00001 0.00002 -0.00002 -0.00001 1.92063 A18 1.92073 -0.00001 -0.00007 -0.00001 -0.00007 1.92066 A19 1.90070 -0.00002 -0.00021 -0.00001 -0.00021 1.90048 A20 1.90026 0.00004 0.00026 -0.00001 0.00025 1.90052 A21 1.90006 0.00006 0.00043 -0.00002 0.00041 1.90047 A22 1.92131 -0.00004 -0.00065 -0.00006 -0.00071 1.92060 A23 1.92059 -0.00001 0.00007 0.00005 0.00012 1.92071 A24 1.92054 -0.00002 0.00011 0.00004 0.00015 1.92069 A25 1.90041 0.00003 0.00009 0.00003 0.00012 1.90053 A26 1.90041 0.00001 0.00009 0.00003 0.00011 1.90053 A27 1.90061 -0.00001 -0.00011 -0.00005 -0.00015 1.90046 A28 1.92053 -0.00001 0.00013 0.00000 0.00013 1.92066 A29 1.92090 -0.00002 -0.00024 0.00001 -0.00023 1.92067 A30 1.92060 0.00000 0.00005 -0.00002 0.00002 1.92063 D1 -1.04577 -0.00002 -0.00144 -0.00009 -0.00153 -1.04730 D2 1.04860 -0.00002 -0.00141 -0.00007 -0.00147 1.04713 D3 -3.14078 0.00001 -0.00084 -0.00008 -0.00092 3.14148 D4 1.04837 -0.00001 -0.00118 -0.00009 -0.00127 1.04710 D5 -3.14044 -0.00001 -0.00115 -0.00006 -0.00121 3.14153 D6 -1.04664 0.00002 -0.00058 -0.00008 -0.00066 -1.04730 D7 -3.14020 -0.00001 -0.00141 -0.00010 -0.00152 3.14147 D8 -1.04582 -0.00001 -0.00138 -0.00008 -0.00146 -1.04728 D9 1.04798 0.00002 -0.00082 -0.00009 -0.00091 1.04707 D10 1.04712 -0.00001 -0.00001 -0.00013 -0.00015 1.04698 D11 3.14138 -0.00001 0.00012 -0.00009 0.00003 3.14141 D12 -1.04735 -0.00001 0.00007 -0.00011 -0.00004 -1.04739 D13 -1.04736 0.00001 0.00007 -0.00014 -0.00007 -1.04743 D14 1.04690 0.00001 0.00020 -0.00010 0.00011 1.04701 D15 3.14135 0.00001 0.00016 -0.00012 0.00004 3.14139 D16 3.14144 0.00000 0.00006 -0.00014 -0.00008 3.14136 D17 -1.04748 0.00000 0.00019 -0.00010 0.00010 -1.04739 D18 1.04697 0.00000 0.00015 -0.00012 0.00003 1.04699 D19 1.04685 0.00001 0.00029 -0.00003 0.00025 1.04710 D20 -3.14117 -0.00003 -0.00047 -0.00011 -0.00059 3.14143 D21 -1.04732 0.00000 0.00007 -0.00008 -0.00001 -1.04733 D22 3.14099 0.00003 0.00055 -0.00003 0.00051 3.14150 D23 -1.04703 -0.00001 -0.00021 -0.00011 -0.00033 -1.04736 D24 1.04682 0.00002 0.00033 -0.00008 0.00025 1.04707 D25 -1.04774 0.00001 0.00049 -0.00001 0.00047 -1.04726 D26 1.04743 -0.00003 -0.00027 -0.00009 -0.00037 1.04706 D27 3.14128 0.00000 0.00027 -0.00006 0.00021 3.14149 D28 1.04770 0.00001 -0.00048 0.00005 -0.00043 1.04726 D29 -3.14135 0.00002 -0.00023 0.00009 -0.00014 -3.14149 D30 -1.04701 0.00002 -0.00018 0.00005 -0.00013 -1.04714 D31 -1.04648 -0.00001 -0.00070 0.00005 -0.00065 -1.04713 D32 1.04766 0.00000 -0.00044 0.00009 -0.00035 1.04731 D33 -3.14118 0.00000 -0.00040 0.00005 -0.00035 -3.14153 D34 -3.14070 -0.00002 -0.00088 0.00005 -0.00084 -3.14154 D35 -1.04656 -0.00001 -0.00063 0.00008 -0.00054 -1.04710 D36 1.04778 -0.00001 -0.00058 0.00004 -0.00054 1.04725 Item Value Threshold Converged? Maximum Force 0.000065 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.002598 0.000006 NO RMS Displacement 0.000560 0.000004 NO Predicted change in Energy=-1.842050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195131 0.073186 0.000013 2 6 0 0.308019 0.784708 -1.232429 3 1 0 -0.060724 1.810573 -1.223019 4 1 0 1.398126 0.779346 -1.222768 5 1 0 -0.060358 0.263320 -2.116111 6 6 0 0.307881 0.784859 1.232444 7 1 0 -0.060582 1.810816 1.222712 8 1 0 -0.060850 0.263739 2.116141 9 1 0 1.397976 0.779251 1.223021 10 6 0 -1.704537 0.073031 -0.000068 11 1 0 -2.057369 -0.442695 -0.893362 12 1 0 -2.057498 -0.442815 0.893102 13 1 0 -2.057568 1.104445 -0.000013 14 6 0 0.308138 -1.349888 0.000083 15 1 0 1.398246 -1.338785 0.000200 16 1 0 -0.060510 -1.854622 0.893280 17 1 0 -0.060330 -1.854570 -0.893226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509417 0.000000 3 H 2.128940 1.090164 0.000000 4 H 2.128926 1.090164 1.786525 0.000000 5 H 2.128919 1.090156 1.786507 1.786483 0.000000 6 C 1.509432 2.464873 2.686495 2.686397 3.408874 7 H 2.128956 2.686351 2.445731 3.028553 3.680011 8 H 2.128929 3.408870 3.680038 3.680051 4.232252 9 H 2.128912 2.686498 3.028950 2.445789 3.680044 10 C 1.509406 2.464869 2.686407 3.408870 2.686479 11 H 2.128892 2.686363 3.028611 3.679992 2.445736 12 H 2.128914 3.408866 3.680058 4.232248 3.680021 13 H 2.128889 2.686463 2.445761 3.680033 3.028896 14 C 1.509443 2.464870 3.408892 2.686461 2.686355 15 H 2.128969 2.686483 3.680123 2.445839 3.028702 16 H 2.128965 3.408888 4.232301 3.680091 3.679961 17 H 2.128917 2.686359 3.679950 3.028730 2.445588 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090160 1.786522 0.000000 9 H 1.090150 1.786482 1.786501 0.000000 10 C 2.464876 2.686573 2.686340 3.408853 0.000000 11 H 3.408863 3.680114 3.679979 4.232214 1.090155 12 H 2.686514 3.029054 2.445741 3.680026 1.090152 13 H 2.686342 2.445806 3.028494 3.679993 1.090159 14 C 2.464925 3.408933 2.686568 2.686365 2.464864 15 H 2.686481 3.680040 3.028902 2.445683 3.408883 16 H 2.686560 3.680212 2.445985 3.028728 2.686399 17 H 3.408905 4.232286 3.680152 3.679968 2.686408 11 12 13 14 15 11 H 0.000000 12 H 1.786464 0.000000 13 H 1.786537 1.786524 0.000000 14 C 2.686422 2.686354 3.408858 0.000000 15 H 3.680041 3.679973 4.232260 1.090164 0.000000 16 H 3.028708 2.445641 3.679985 1.090165 1.786519 17 H 2.445722 3.028646 3.680021 1.090171 1.786530 16 17 16 H 0.000000 17 H 1.786506 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 7 0 0.000011 0.000008 -0.000005 2 6 0 0.162277 -1.383753 -0.580706 3 1 0 1.013179 -1.383019 -1.262190 4 1 0 0.335003 -2.089559 0.231982 5 1 0 -0.747559 -1.649442 -1.119269 6 6 0 1.253546 0.381326 0.749418 7 1 0 2.096100 0.368148 0.057771 8 1 0 1.126280 1.381374 1.164334 9 1 0 1.417605 -0.338078 1.551895 10 6 0 -0.239956 0.988643 -1.115048 11 1 0 -1.146579 0.704524 -1.649601 12 1 0 -0.355868 1.983873 -0.685499 13 1 0 0.614199 0.971049 -1.792215 14 6 0 -1.175857 0.013789 0.946337 15 1 0 -0.992825 -0.702823 1.747226 16 1 0 -1.284444 1.016633 1.359826 17 1 0 -2.075225 -0.262764 0.395766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175269 4.6174272 4.6173771 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 213.0903656762 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= 0.737155 0.032678 -0.108872 -0.666094 Ang= 85.02 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272467 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -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 7 -0.000015362 -0.000006365 -0.000007738 2 6 0.000005519 0.000002140 0.000000925 3 1 0.000001001 -0.000000832 0.000000766 4 1 -0.000000484 0.000002438 0.000001354 5 1 -0.000004658 -0.000002643 -0.000001615 6 6 0.000004460 -0.000007849 -0.000003486 7 1 -0.000005733 0.000002081 -0.000000716 8 1 0.000000416 -0.000001241 0.000005829 9 1 0.000009608 0.000002203 0.000001430 10 6 0.000012719 -0.000004125 0.000001292 11 1 -0.000003238 0.000003494 -0.000009057 12 1 0.000002823 0.000001358 0.000008836 13 1 -0.000008259 0.000001098 0.000000776 14 6 -0.000007555 0.000009188 -0.000003185 15 1 0.000003081 -0.000002407 -0.000000232 16 1 0.000000634 0.000002509 0.000002646 17 1 0.000005027 -0.000001046 0.000002175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015362 RMS 0.000005116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010081 RMS 0.000003345 Search for a local minimum. Step number 56 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 DE= 3.38D-07 DEPred=-1.84D-07 R=-1.84D+00 Trust test=-1.84D+00 RLast= 4.42D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 ITU= 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 ITU= 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00042 0.00458 0.01137 0.01918 Eigenvalues --- 0.03568 0.03893 0.04289 0.05405 0.06919 Eigenvalues --- 0.07175 0.08564 0.08701 0.09239 0.10173 Eigenvalues --- 0.12531 0.13663 0.15698 0.16537 0.18336 Eigenvalues --- 0.20394 0.21561 0.24960 0.26062 0.27625 Eigenvalues --- 0.30642 0.31613 0.33649 0.34638 0.36153 Eigenvalues --- 0.37524 0.38075 0.39452 0.40522 0.43243 Eigenvalues --- 0.47843 0.48911 0.52417 0.53527 0.55320 Eigenvalues --- 0.60572 0.70604 0.85235 0.88611 1.05084 Eigenvalue 1 is 9.45D-08 Eigenvector: D11 D26 D12 D10 D14 1 0.29616 0.28671 0.27564 0.25591 0.25582 D15 D13 D20 D25 D23 1 0.23530 0.21558 0.21298 0.20875 0.19873 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-1.73416966D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22953 0.02764 0.01029 0.57583 0.15672 Iteration 1 RMS(Cart)= 0.00018476 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85238 0.00000 0.00001 -0.00007 -0.00006 2.85232 R2 2.85241 0.00000 -0.00002 -0.00002 -0.00003 2.85238 R3 2.85236 0.00000 0.00003 -0.00007 -0.00004 2.85232 R4 2.85243 -0.00001 -0.00002 -0.00018 -0.00020 2.85224 R5 2.06011 0.00000 0.00000 -0.00007 -0.00007 2.06004 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06010 0.00000 0.00001 0.00005 0.00006 2.06016 R8 2.06010 0.00000 0.00001 0.00001 0.00002 2.06012 R9 2.06010 0.00001 0.00000 -0.00002 -0.00002 2.06009 R10 2.06008 0.00001 0.00001 0.00003 0.00004 2.06013 R11 2.06009 0.00001 0.00001 -0.00002 -0.00001 2.06008 R12 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R13 2.06010 0.00000 0.00001 0.00003 0.00004 2.06014 R14 2.06011 0.00000 0.00001 -0.00004 -0.00004 2.06008 R15 2.06011 0.00000 0.00001 0.00000 0.00000 2.06012 R16 2.06012 0.00000 0.00000 -0.00004 -0.00005 2.06008 A1 1.91063 0.00000 0.00000 0.00003 0.00004 1.91066 A2 1.91065 0.00000 0.00000 0.00002 0.00002 1.91067 A3 1.91061 0.00000 0.00001 -0.00001 0.00000 1.91061 A4 1.91064 0.00000 0.00000 -0.00002 -0.00003 1.91061 A5 1.91066 0.00000 -0.00002 0.00006 0.00004 1.91070 A6 1.91062 0.00000 0.00001 -0.00008 -0.00007 1.91054 A7 1.90053 0.00000 -0.00001 -0.00001 -0.00002 1.90051 A8 1.90051 0.00000 -0.00001 0.00004 0.00003 1.90053 A9 1.90050 0.00000 -0.00001 0.00005 0.00004 1.90054 A10 1.92067 0.00000 0.00000 -0.00019 -0.00020 1.92048 A11 1.92065 0.00000 0.00002 0.00006 0.00008 1.92073 A12 1.92061 0.00000 0.00001 0.00006 0.00007 1.92068 A13 1.90053 -0.00001 -0.00002 0.00002 0.00000 1.90054 A14 1.90050 0.00000 0.00000 -0.00005 -0.00004 1.90045 A15 1.90048 0.00000 0.00002 0.00005 0.00007 1.90055 A16 1.92068 0.00000 -0.00002 0.00003 0.00001 1.92069 A17 1.92063 0.00000 0.00002 0.00000 0.00001 1.92064 A18 1.92066 0.00000 0.00001 -0.00005 -0.00005 1.92061 A19 1.90048 0.00000 0.00001 -0.00006 -0.00005 1.90043 A20 1.90052 -0.00001 0.00001 -0.00008 -0.00007 1.90044 A21 1.90047 0.00001 0.00001 0.00007 0.00008 1.90055 A22 1.92060 0.00001 0.00005 0.00008 0.00013 1.92073 A23 1.92071 -0.00001 -0.00004 0.00000 -0.00004 1.92067 A24 1.92069 0.00000 -0.00003 -0.00002 -0.00005 1.92064 A25 1.90053 0.00000 -0.00003 0.00004 0.00002 1.90055 A26 1.90053 -0.00001 -0.00002 -0.00005 -0.00007 1.90045 A27 1.90046 0.00001 0.00004 0.00008 0.00012 1.90057 A28 1.92066 0.00000 0.00000 -0.00008 -0.00008 1.92058 A29 1.92067 0.00000 -0.00001 0.00004 0.00004 1.92070 A30 1.92063 0.00000 0.00002 -0.00003 -0.00001 1.92062 D1 -1.04730 0.00000 0.00007 -0.00036 -0.00029 -1.04759 D2 1.04713 0.00000 0.00005 -0.00058 -0.00052 1.04661 D3 3.14148 0.00000 0.00006 -0.00045 -0.00040 3.14108 D4 1.04710 0.00000 0.00007 -0.00035 -0.00028 1.04682 D5 3.14153 0.00000 0.00005 -0.00057 -0.00052 3.14102 D6 -1.04730 0.00000 0.00006 -0.00045 -0.00039 -1.04769 D7 3.14147 0.00000 0.00008 -0.00044 -0.00036 3.14111 D8 -1.04728 0.00000 0.00007 -0.00066 -0.00059 -1.04788 D9 1.04707 0.00000 0.00007 -0.00054 -0.00047 1.04660 D10 1.04698 0.00000 0.00010 -0.00008 0.00002 1.04699 D11 3.14141 0.00000 0.00007 -0.00006 0.00000 3.14142 D12 -1.04739 0.00000 0.00008 -0.00013 -0.00004 -1.04743 D13 -1.04743 0.00000 0.00010 -0.00012 -0.00001 -1.04745 D14 1.04701 0.00000 0.00007 -0.00010 -0.00003 1.04698 D15 3.14139 0.00000 0.00009 -0.00016 -0.00007 3.14131 D16 3.14136 0.00000 0.00011 -0.00004 0.00007 3.14142 D17 -1.04739 0.00000 0.00007 -0.00002 0.00005 -1.04734 D18 1.04699 0.00000 0.00009 -0.00008 0.00001 1.04700 D19 1.04710 0.00000 0.00002 0.00012 0.00013 1.04724 D20 3.14143 0.00000 0.00008 0.00014 0.00022 -3.14154 D21 -1.04733 0.00000 0.00006 0.00011 0.00017 -1.04716 D22 3.14150 0.00000 0.00002 0.00016 0.00017 -3.14151 D23 -1.04736 0.00000 0.00008 0.00018 0.00026 -1.04710 D24 1.04707 0.00000 0.00006 0.00015 0.00021 1.04728 D25 -1.04726 0.00000 0.00000 0.00016 0.00016 -1.04710 D26 1.04706 0.00000 0.00007 0.00018 0.00025 1.04731 D27 3.14149 0.00000 0.00004 0.00016 0.00020 -3.14149 D28 1.04726 0.00000 -0.00004 0.00010 0.00006 1.04732 D29 -3.14149 0.00000 -0.00007 0.00000 -0.00008 -3.14157 D30 -1.04714 0.00000 -0.00004 -0.00002 -0.00006 -1.04720 D31 -1.04713 0.00000 -0.00004 0.00003 -0.00001 -1.04714 D32 1.04731 0.00000 -0.00007 -0.00007 -0.00014 1.04716 D33 -3.14153 0.00000 -0.00004 -0.00009 -0.00013 3.14152 D34 -3.14154 0.00000 -0.00004 0.00008 0.00004 -3.14150 D35 -1.04710 0.00000 -0.00007 -0.00003 -0.00010 -1.04720 D36 1.04725 0.00000 -0.00004 -0.00005 -0.00008 1.04716 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000855 0.000006 NO RMS Displacement 0.000185 0.000004 NO Predicted change in Energy=-2.937152D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195103 0.073185 -0.000012 2 6 0 0.308020 0.784693 -1.232433 3 1 0 -0.060951 1.810439 -1.223140 4 1 0 1.398130 0.779798 -1.222550 5 1 0 -0.060037 0.263089 -2.116161 6 6 0 0.307911 0.784802 1.232430 7 1 0 -0.060557 1.810770 1.222745 8 1 0 -0.060844 0.263627 2.116073 9 1 0 1.398028 0.779182 1.223093 10 6 0 -1.704485 0.073028 -0.000040 11 1 0 -2.057293 -0.442819 -0.893267 12 1 0 -2.057344 -0.442643 0.893285 13 1 0 -2.057604 1.104435 -0.000141 14 6 0 0.308029 -1.349826 -0.000012 15 1 0 1.398119 -1.338819 0.000106 16 1 0 -0.060582 -1.854473 0.893253 17 1 0 -0.060510 -1.854570 -0.893227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509383 0.000000 3 H 2.128871 1.090129 0.000000 4 H 2.128918 1.090166 1.786376 0.000000 5 H 2.128942 1.090190 1.786555 1.786556 0.000000 6 C 1.509416 2.464863 2.686599 2.686174 3.408905 7 H 2.128952 2.686369 2.445885 3.028224 3.680164 8 H 2.128875 3.408821 3.680077 3.679870 4.232234 9 H 2.128963 2.686588 3.029218 2.445643 3.680071 10 C 1.509382 2.464840 2.686219 3.408852 2.686689 11 H 2.128830 2.686359 3.028427 3.680104 2.445978 12 H 2.128849 3.408809 3.679839 4.232189 3.680225 13 H 2.128941 2.686439 2.445566 3.679915 3.029138 14 C 1.509339 2.464758 3.408734 2.686674 2.686086 15 H 2.128876 2.686405 3.680087 2.446104 3.028352 16 H 2.128822 3.408754 4.232103 3.680197 3.679761 17 H 2.128894 2.686370 3.679828 3.029188 2.445414 6 7 8 9 10 6 C 0.000000 7 H 1.090171 0.000000 8 H 1.090151 1.786529 0.000000 9 H 1.090171 1.786517 1.786482 0.000000 10 C 2.464821 2.686531 2.686227 3.408855 0.000000 11 H 3.408787 3.680098 3.679809 4.232199 1.090149 12 H 2.686275 3.028790 2.445411 3.679840 1.090163 13 H 2.686459 2.445927 3.028592 3.680148 1.090181 14 C 2.464864 3.408865 2.686469 2.686403 2.464696 15 H 2.686437 3.680013 3.028815 2.445736 3.408733 16 H 2.686373 3.680023 2.445738 3.028609 2.686196 17 H 3.408876 4.232263 3.680033 3.680053 2.686274 11 12 13 14 15 11 H 0.000000 12 H 1.786552 0.000000 13 H 1.786524 1.786522 0.000000 14 C 2.686133 2.686252 3.408757 0.000000 15 H 3.679783 3.679826 4.232200 1.090145 0.000000 16 H 3.028411 2.445470 3.679863 1.090167 1.786454 17 H 2.445441 3.028615 3.679904 1.090147 1.786517 16 17 16 H 0.000000 17 H 1.786480 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 7 0 0.000009 -0.000020 0.000008 2 6 0 -0.293725 -1.431589 -0.377573 3 1 0 0.291155 -1.690934 -1.260204 4 1 0 -0.020219 -2.079574 0.455356 5 1 0 -1.358059 -1.528655 -0.592716 6 6 0 1.471462 0.149052 0.301571 7 1 0 2.043020 -0.122871 -0.586039 8 1 0 1.672890 1.185553 0.572716 9 1 0 1.730734 -0.510917 1.129637 10 6 0 -0.373440 0.909241 -1.145423 11 1 0 -1.437046 0.794163 -1.355006 12 1 0 -0.157554 1.939760 -0.862792 13 1 0 0.212329 0.631633 -2.021952 14 6 0 -0.804321 0.373299 1.221396 15 1 0 -0.527432 -0.288494 2.042237 16 1 0 -0.585179 1.408028 1.485552 17 1 0 -1.864562 0.262426 0.993327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178263 4.6177464 4.6174464 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 213.0947853501 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= 0.980856 0.063818 -0.148788 0.108221 Ang= 22.46 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273222 A.U. after 6 cycles NFock= 6 Conv=0.25D-08 -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 7 -0.000003679 0.000019578 -0.000003851 2 6 0.000017730 0.000002457 -0.000022267 3 1 -0.000018065 0.000019523 -0.000003029 4 1 0.000000341 -0.000015517 -0.000001465 5 1 0.000002614 0.000012793 0.000013647 6 6 0.000015189 0.000001641 0.000000757 7 1 -0.000002861 -0.000004912 -0.000002364 8 1 -0.000005742 0.000001688 0.000008966 9 1 -0.000003666 -0.000001054 -0.000004740 10 6 -0.000012103 0.000019665 0.000004022 11 1 -0.000012720 -0.000003458 -0.000001331 12 1 -0.000008760 -0.000004660 -0.000005845 13 1 0.000005890 -0.000009454 0.000000400 14 6 0.000011571 -0.000033034 0.000035990 15 1 0.000013819 -0.000001011 -0.000006570 16 1 0.000002170 -0.000003399 -0.000001158 17 1 -0.000001728 -0.000000845 -0.000011163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035990 RMS 0.000011592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044709 RMS 0.000008890 Search for a local minimum. Step number 57 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 DE= -7.54D-07 DEPred=-2.94D-09 R= 2.57D+02 Trust test= 2.57D+02 RLast= 1.54D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 ITU= -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 ITU= 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00299 0.00643 0.01350 0.01669 Eigenvalues --- 0.03641 0.04105 0.04961 0.05925 0.06723 Eigenvalues --- 0.07692 0.08206 0.09193 0.09788 0.11839 Eigenvalues --- 0.13129 0.14097 0.16390 0.17152 0.17902 Eigenvalues --- 0.20198 0.20988 0.24550 0.26022 0.27157 Eigenvalues --- 0.28514 0.31413 0.32304 0.33894 0.35660 Eigenvalues --- 0.37718 0.37800 0.38958 0.40376 0.41512 Eigenvalues --- 0.47416 0.48201 0.50332 0.52603 0.54599 Eigenvalues --- 0.58327 0.66878 0.81463 0.84483 0.98292 Eigenvalue 1 is 1.51D-07 Eigenvector: D26 D11 D12 D10 D14 1 -0.29819 -0.29031 -0.26872 -0.25922 -0.25501 D15 D13 D20 D23 D25 1 -0.23343 -0.22393 -0.21963 -0.20073 -0.19891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-1.23188403D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.08888 0.53657 0.02227 -0.01037 0.36265 Iteration 1 RMS(Cart)= 0.00029598 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85232 0.00002 0.00006 0.00002 0.00008 2.85241 R2 2.85238 0.00000 0.00002 -0.00009 -0.00007 2.85231 R3 2.85232 0.00003 0.00005 0.00015 0.00020 2.85252 R4 2.85224 0.00004 0.00017 -0.00014 0.00003 2.85227 R5 2.06004 0.00002 0.00006 0.00001 0.00007 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R7 2.06016 -0.00002 -0.00005 0.00004 -0.00002 2.06014 R8 2.06012 0.00000 -0.00002 0.00006 0.00004 2.06017 R9 2.06009 0.00001 0.00001 0.00005 0.00006 2.06015 R10 2.06013 0.00000 -0.00003 0.00000 -0.00003 2.06010 R11 2.06008 0.00001 0.00001 0.00000 0.00002 2.06010 R12 2.06011 0.00000 -0.00001 -0.00003 -0.00005 2.06007 R13 2.06014 -0.00001 -0.00003 -0.00001 -0.00004 2.06011 R14 2.06008 0.00001 0.00004 -0.00004 -0.00001 2.06007 R15 2.06012 0.00000 0.00000 0.00017 0.00016 2.06028 R16 2.06008 0.00001 0.00004 -0.00003 0.00001 2.06009 A1 1.91066 0.00000 -0.00003 0.00015 0.00011 1.91078 A2 1.91067 -0.00001 -0.00002 -0.00002 -0.00004 1.91063 A3 1.91061 0.00001 0.00001 0.00013 0.00013 1.91075 A4 1.91061 0.00000 0.00002 -0.00022 -0.00020 1.91041 A5 1.91070 -0.00001 -0.00004 -0.00006 -0.00011 1.91060 A6 1.91054 0.00001 0.00007 0.00003 0.00010 1.91064 A7 1.90051 0.00000 0.00002 0.00001 0.00003 1.90054 A8 1.90053 -0.00001 -0.00004 0.00009 0.00005 1.90059 A9 1.90054 0.00000 -0.00004 -0.00009 -0.00012 1.90042 A10 1.92048 0.00001 0.00018 -0.00004 0.00014 1.92062 A11 1.92073 0.00000 -0.00007 0.00005 -0.00002 1.92072 A12 1.92068 0.00000 -0.00006 -0.00002 -0.00009 1.92060 A13 1.90054 -0.00001 -0.00001 -0.00003 -0.00005 1.90049 A14 1.90045 0.00001 0.00004 0.00011 0.00016 1.90061 A15 1.90055 -0.00001 -0.00005 -0.00016 -0.00021 1.90034 A16 1.92069 0.00000 -0.00002 -0.00009 -0.00011 1.92057 A17 1.92064 0.00000 0.00000 0.00010 0.00010 1.92074 A18 1.92061 0.00000 0.00005 0.00007 0.00011 1.92072 A19 1.90043 0.00001 0.00005 0.00002 0.00007 1.90050 A20 1.90044 0.00001 0.00006 -0.00017 -0.00010 1.90034 A21 1.90055 -0.00001 -0.00007 0.00016 0.00009 1.90064 A22 1.92073 -0.00001 -0.00009 -0.00006 -0.00015 1.92059 A23 1.92067 0.00000 0.00002 -0.00017 -0.00016 1.92051 A24 1.92064 0.00000 0.00003 0.00022 0.00025 1.92089 A25 1.90055 0.00000 -0.00002 -0.00008 -0.00010 1.90045 A26 1.90045 0.00001 0.00006 -0.00001 0.00005 1.90050 A27 1.90057 -0.00001 -0.00009 0.00009 0.00000 1.90057 A28 1.92058 0.00000 0.00007 0.00002 0.00009 1.92067 A29 1.92070 0.00000 -0.00003 -0.00004 -0.00007 1.92063 A30 1.92062 0.00000 0.00001 0.00002 0.00003 1.92065 D1 -1.04759 0.00000 0.00032 0.00005 0.00037 -1.04722 D2 1.04661 0.00000 0.00052 0.00006 0.00058 1.04719 D3 3.14108 0.00000 0.00041 0.00003 0.00044 3.14152 D4 1.04682 -0.00001 0.00031 -0.00015 0.00017 1.04699 D5 3.14102 0.00000 0.00052 -0.00013 0.00039 3.14140 D6 -1.04769 0.00000 0.00040 -0.00016 0.00024 -1.04745 D7 3.14111 0.00000 0.00039 -0.00004 0.00034 3.14146 D8 -1.04788 0.00001 0.00059 -0.00003 0.00056 -1.04731 D9 1.04660 0.00001 0.00048 -0.00006 0.00042 1.04702 D10 1.04699 0.00000 0.00003 -0.00040 -0.00037 1.04662 D11 3.14142 -0.00001 0.00002 -0.00046 -0.00044 3.14098 D12 -1.04743 0.00000 0.00007 -0.00041 -0.00034 -1.04777 D13 -1.04745 0.00000 0.00006 -0.00033 -0.00027 -1.04772 D14 1.04698 0.00000 0.00005 -0.00039 -0.00034 1.04663 D15 3.14131 0.00001 0.00010 -0.00034 -0.00024 3.14107 D16 3.14142 0.00000 -0.00001 -0.00019 -0.00020 3.14122 D17 -1.04734 0.00000 -0.00002 -0.00025 -0.00027 -1.04761 D18 1.04700 0.00000 0.00003 -0.00020 -0.00017 1.04683 D19 1.04724 0.00000 -0.00013 -0.00028 -0.00041 1.04683 D20 -3.14154 0.00000 -0.00016 -0.00044 -0.00060 3.14105 D21 -1.04716 0.00000 -0.00013 -0.00017 -0.00031 -1.04747 D22 -3.14151 0.00000 -0.00016 -0.00025 -0.00041 3.14126 D23 -1.04710 0.00000 -0.00020 -0.00041 -0.00061 -1.04771 D24 1.04728 0.00000 -0.00017 -0.00014 -0.00031 1.04696 D25 -1.04710 0.00000 -0.00016 -0.00044 -0.00061 -1.04770 D26 1.04731 0.00000 -0.00020 -0.00060 -0.00080 1.04651 D27 -3.14149 0.00000 -0.00017 -0.00034 -0.00051 3.14118 D28 1.04732 0.00000 -0.00007 -0.00005 -0.00012 1.04720 D29 -3.14157 0.00000 0.00004 -0.00008 -0.00004 3.14158 D30 -1.04720 0.00000 0.00004 -0.00001 0.00003 -1.04718 D31 -1.04714 0.00000 0.00000 -0.00027 -0.00027 -1.04741 D32 1.04716 0.00000 0.00010 -0.00030 -0.00019 1.04697 D33 3.14152 0.00000 0.00010 -0.00023 -0.00013 3.14139 D34 -3.14150 0.00000 -0.00005 0.00003 -0.00002 -3.14152 D35 -1.04720 0.00000 0.00006 0.00000 0.00006 -1.04714 D36 1.04716 0.00000 0.00006 0.00007 0.00012 1.04729 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.000954 0.000006 NO RMS Displacement 0.000296 0.000004 NO Predicted change in Energy=-1.998515D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195015 0.073173 -0.000066 2 6 0 0.308044 0.784739 -1.232534 3 1 0 -0.060744 1.810589 -1.223104 4 1 0 1.398157 0.779484 -1.222994 5 1 0 -0.060373 0.263249 -2.116170 6 6 0 0.307809 0.784745 1.232435 7 1 0 -0.060503 1.810790 1.222564 8 1 0 -0.061249 0.263818 2.116138 9 1 0 1.397910 0.778841 1.223153 10 6 0 -1.704503 0.073102 -0.000010 11 1 0 -2.057464 -0.442314 -0.893436 12 1 0 -2.057229 -0.443134 0.893013 13 1 0 -2.057649 1.104479 0.000275 14 6 0 0.308179 -1.349833 0.000125 15 1 0 1.398265 -1.338676 0.000159 16 1 0 -0.060417 -1.854460 0.893514 17 1 0 -0.060289 -1.854693 -0.893061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509428 0.000000 3 H 2.128959 1.090166 0.000000 4 H 2.128997 1.090168 1.786496 0.000000 5 H 2.128886 1.090181 1.786569 1.786497 0.000000 6 C 1.509379 2.464969 2.686608 2.686637 3.408910 7 H 2.128903 2.686282 2.445668 3.028537 3.679949 8 H 2.128980 3.409009 3.680087 3.680432 4.232308 9 H 2.128765 2.686678 3.029248 2.446147 3.680149 10 C 1.509488 2.464932 2.686404 3.408983 2.686532 11 H 2.128980 2.686313 3.028391 3.680044 2.445664 12 H 2.128850 3.408832 3.680105 4.232254 3.679890 13 H 2.129084 2.686737 2.445993 3.680300 3.029211 14 C 1.509355 2.464924 3.408910 2.686646 2.686368 15 H 2.128816 2.686449 3.680075 2.445958 3.028636 16 H 2.128937 3.408991 4.232335 3.680314 3.680066 17 H 2.128911 2.686543 3.680112 3.028995 2.445746 6 7 8 9 10 6 C 0.000000 7 H 1.090193 0.000000 8 H 1.090183 1.786504 0.000000 9 H 1.090157 1.786585 1.786566 0.000000 10 C 2.464702 2.686444 2.686026 3.408689 0.000000 11 H 3.408741 3.679917 3.679814 4.232113 1.090159 12 H 2.686317 3.029140 2.445353 3.679701 1.090140 13 H 2.686232 2.445702 3.028069 3.679994 1.090161 14 C 2.464754 3.408786 2.686607 2.685994 2.464880 15 H 2.686357 3.679866 3.029115 2.445321 3.408854 16 H 2.686235 3.679990 2.445795 3.028144 2.686429 17 H 3.408792 4.232214 3.680132 3.679702 2.686517 11 12 13 14 15 11 H 0.000000 12 H 1.786449 0.000000 13 H 1.786418 1.786641 0.000000 14 C 2.686692 2.685983 3.408928 0.000000 15 H 3.680223 3.679622 4.232298 1.090142 0.000000 16 H 3.029116 2.445219 3.679963 1.090254 1.786580 17 H 2.446124 3.028255 3.680244 1.090154 1.786476 16 17 16 H 0.000000 17 H 1.786576 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 7 0 -0.000077 0.000070 0.000027 2 6 0 -1.489449 -0.101182 0.223394 3 1 0 -1.716933 -1.078806 0.648791 4 1 0 -1.797638 0.686467 0.911212 5 1 0 -1.998631 0.017817 -0.733197 6 6 0 0.718658 -0.162885 1.317255 7 1 0 0.473679 -1.139821 1.734510 8 1 0 1.792598 -0.088855 1.145001 9 1 0 0.393828 0.625675 1.996298 10 6 0 0.441021 -1.085824 -0.951193 11 1 0 -0.083482 -0.959678 -1.898520 12 1 0 1.516966 -1.003532 -1.106031 13 1 0 0.198923 -2.055804 -0.516477 14 6 0 0.329812 1.349829 -0.589445 15 1 0 0.007617 2.126303 0.104593 16 1 0 1.406833 1.412635 -0.746724 17 1 0 -0.193483 1.457485 -1.539712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178018 4.6175286 4.6171676 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 213.0910891674 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= 0.603283 0.557965 0.276296 0.498382 Ang= 105.79 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272992 A.U. after 6 cycles NFock= 6 Conv=0.30D-08 -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 7 -0.000084397 0.000015609 0.000005590 2 6 0.000002873 -0.000014529 -0.000003288 3 1 -0.000004621 -0.000005458 -0.000001378 4 1 0.000000839 -0.000004094 0.000010493 5 1 0.000002802 0.000011697 0.000006851 6 6 0.000019467 0.000037383 -0.000002053 7 1 0.000012987 -0.000014379 0.000003721 8 1 0.000009070 -0.000003314 -0.000012919 9 1 0.000006427 0.000016326 0.000016439 10 6 0.000022325 -0.000030103 -0.000043181 11 1 0.000005560 -0.000010441 -0.000006116 12 1 -0.000021033 0.000010612 0.000015946 13 1 0.000011884 0.000004545 0.000017210 14 6 -0.000015117 -0.000038550 0.000044757 15 1 0.000014184 -0.000005812 0.000004166 16 1 0.000024681 0.000032054 -0.000049290 17 1 -0.000007933 -0.000001546 -0.000006947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084397 RMS 0.000021635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064116 RMS 0.000013315 Search for a local minimum. Step number 58 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= 2.30D-07 DEPred=-2.00D-08 R=-1.15D+01 Trust test=-1.15D+01 RLast= 2.35D-03 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 ITU= 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 ITU= -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00538 0.00759 0.01515 0.03222 Eigenvalues --- 0.04011 0.04790 0.05127 0.06053 0.06530 Eigenvalues --- 0.06856 0.09057 0.09205 0.09831 0.12705 Eigenvalues --- 0.13481 0.14896 0.16486 0.17388 0.19077 Eigenvalues --- 0.20906 0.21878 0.22143 0.24989 0.28007 Eigenvalues --- 0.29896 0.31311 0.32895 0.34195 0.35821 Eigenvalues --- 0.36540 0.37793 0.38757 0.39626 0.41303 Eigenvalues --- 0.45986 0.48014 0.49917 0.52076 0.54326 Eigenvalues --- 0.58083 0.66540 0.79589 0.83144 0.97148 Eigenvalue 1 is 6.48D-07 Eigenvector: D9 D6 D8 D5 D3 1 0.24781 0.23851 0.23156 0.22226 0.22154 D7 D31 D4 D2 D32 1 0.22094 0.21512 0.21164 0.20530 0.20225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-2.91513092D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.07959 0.18892 0.66058 0.03547 0.03544 Iteration 1 RMS(Cart)= 0.00020112 RMS(Int)= 0.00000003 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 2.85241 -0.00002 -0.00003 -0.00002 -0.00005 2.85236 R2 2.85231 0.00004 0.00010 -0.00005 0.00005 2.85236 R3 2.85252 -0.00002 -0.00014 -0.00001 -0.00015 2.85237 R4 2.85227 0.00002 0.00011 -0.00004 0.00007 2.85234 R5 2.06011 0.00000 -0.00002 0.00005 0.00004 2.06015 R6 2.06012 0.00000 0.00000 0.00003 0.00003 2.06014 R7 2.06014 -0.00001 -0.00003 0.00001 -0.00002 2.06013 R8 2.06017 -0.00002 -0.00005 0.00004 -0.00001 2.06016 R9 2.06015 -0.00001 -0.00004 0.00004 0.00000 2.06014 R10 2.06010 0.00001 0.00000 0.00004 0.00004 2.06013 R11 2.06010 0.00001 -0.00001 0.00006 0.00005 2.06015 R12 2.06007 0.00001 0.00002 0.00006 0.00008 2.06015 R13 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 R14 2.06007 0.00001 0.00003 0.00007 0.00009 2.06016 R15 2.06028 -0.00006 -0.00015 0.00001 -0.00014 2.06014 R16 2.06009 0.00001 0.00002 0.00003 0.00006 2.06015 A1 1.91078 -0.00002 -0.00014 -0.00001 -0.00016 1.91062 A2 1.91063 0.00000 0.00003 -0.00003 0.00000 1.91063 A3 1.91075 0.00000 -0.00012 0.00003 -0.00010 1.91065 A4 1.91041 0.00002 0.00019 0.00004 0.00023 1.91065 A5 1.91060 0.00000 0.00007 -0.00004 0.00004 1.91063 A6 1.91064 -0.00001 -0.00003 0.00001 -0.00001 1.91062 A7 1.90054 0.00000 -0.00001 0.00001 0.00001 1.90054 A8 1.90059 -0.00002 -0.00008 0.00000 -0.00009 1.90050 A9 1.90042 0.00001 0.00007 0.00001 0.00008 1.90050 A10 1.92062 0.00001 0.00001 0.00004 0.00005 1.92067 A11 1.92072 0.00000 -0.00002 -0.00003 -0.00005 1.92066 A12 1.92060 0.00000 0.00002 -0.00002 0.00000 1.92060 A13 1.90049 0.00001 0.00005 0.00000 0.00005 1.90054 A14 1.90061 -0.00002 -0.00012 0.00001 -0.00011 1.90050 A15 1.90034 0.00003 0.00015 0.00000 0.00015 1.90049 A16 1.92057 0.00000 0.00009 -0.00002 0.00007 1.92064 A17 1.92074 -0.00002 -0.00011 0.00001 -0.00010 1.92064 A18 1.92072 -0.00001 -0.00006 0.00001 -0.00006 1.92066 A19 1.90050 -0.00001 -0.00001 0.00004 0.00003 1.90052 A20 1.90034 0.00003 0.00014 0.00005 0.00019 1.90053 A21 1.90064 -0.00002 -0.00016 -0.00001 -0.00017 1.90047 A22 1.92059 0.00000 0.00005 0.00007 0.00012 1.92071 A23 1.92051 0.00002 0.00018 -0.00007 0.00011 1.92062 A24 1.92089 -0.00001 -0.00020 -0.00008 -0.00027 1.92062 A25 1.90045 0.00001 0.00006 0.00001 0.00007 1.90052 A26 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A27 1.90057 -0.00001 -0.00007 0.00005 -0.00002 1.90055 A28 1.92067 0.00000 -0.00002 0.00000 -0.00002 1.92065 A29 1.92063 0.00000 0.00004 -0.00004 0.00000 1.92063 A30 1.92065 0.00000 -0.00001 -0.00002 -0.00003 1.92062 D1 -1.04722 -0.00001 -0.00009 -0.00010 -0.00019 -1.04742 D2 1.04719 -0.00001 -0.00013 -0.00005 -0.00018 1.04701 D3 3.14152 -0.00001 -0.00011 -0.00007 -0.00018 3.14134 D4 1.04699 0.00001 0.00007 -0.00007 0.00000 1.04698 D5 3.14140 0.00001 0.00003 -0.00002 0.00001 3.14142 D6 -1.04745 0.00001 0.00006 -0.00005 0.00001 -1.04744 D7 3.14146 0.00000 -0.00002 -0.00006 -0.00008 3.14138 D8 -1.04731 0.00000 -0.00006 -0.00001 -0.00007 -1.04738 D9 1.04702 0.00000 -0.00003 -0.00004 -0.00007 1.04695 D10 1.04662 0.00001 0.00035 0.00008 0.00044 1.04706 D11 3.14098 0.00001 0.00042 0.00006 0.00048 3.14146 D12 -1.04777 0.00000 0.00036 0.00007 0.00044 -1.04733 D13 -1.04772 0.00000 0.00028 0.00011 0.00039 -1.04733 D14 1.04663 0.00000 0.00035 0.00008 0.00044 1.04707 D15 3.14107 0.00000 0.00029 0.00010 0.00039 3.14146 D16 3.14122 0.00000 0.00016 0.00008 0.00024 3.14146 D17 -1.04761 0.00000 0.00023 0.00006 0.00029 -1.04732 D18 1.04683 0.00000 0.00017 0.00007 0.00024 1.04707 D19 1.04683 0.00000 0.00029 -0.00026 0.00003 1.04686 D20 3.14105 0.00001 0.00042 -0.00012 0.00030 3.14135 D21 -1.04747 0.00000 0.00017 -0.00019 -0.00002 -1.04749 D22 3.14126 -0.00001 0.00025 -0.00027 -0.00002 3.14124 D23 -1.04771 0.00000 0.00039 -0.00014 0.00025 -1.04745 D24 1.04696 -0.00001 0.00014 -0.00021 -0.00007 1.04690 D25 -1.04770 0.00000 0.00044 -0.00028 0.00016 -1.04755 D26 1.04651 0.00001 0.00057 -0.00014 0.00043 1.04694 D27 3.14118 0.00000 0.00032 -0.00021 0.00011 3.14129 D28 1.04720 0.00000 0.00007 -0.00017 -0.00010 1.04710 D29 3.14158 0.00000 0.00008 -0.00017 -0.00009 3.14150 D30 -1.04718 -0.00001 0.00003 -0.00016 -0.00013 -1.04731 D31 -1.04741 0.00001 0.00028 -0.00015 0.00013 -1.04729 D32 1.04697 0.00001 0.00028 -0.00014 0.00014 1.04711 D33 3.14139 0.00001 0.00023 -0.00013 0.00010 3.14149 D34 -3.14152 -0.00001 0.00002 -0.00019 -0.00017 3.14149 D35 -1.04714 -0.00001 0.00002 -0.00018 -0.00016 -1.04729 D36 1.04729 -0.00001 -0.00003 -0.00017 -0.00020 1.04709 Item Value Threshold Converged? Maximum Force 0.000064 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.000827 0.000006 NO RMS Displacement 0.000201 0.000004 NO Predicted change in Energy=-4.356477D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195125 0.073166 0.000001 2 6 0 0.308023 0.784697 -1.232421 3 1 0 -0.060811 1.810552 -1.223075 4 1 0 1.398148 0.779431 -1.222694 5 1 0 -0.060246 0.263229 -2.116121 6 6 0 0.307885 0.784815 1.232413 7 1 0 -0.060654 1.810776 1.222737 8 1 0 -0.060812 0.263652 2.116124 9 1 0 1.398006 0.779261 1.222963 10 6 0 -1.704532 0.073032 -0.000096 11 1 0 -2.057415 -0.442462 -0.893538 12 1 0 -2.057540 -0.442906 0.893041 13 1 0 -2.057547 1.104472 0.000137 14 6 0 0.308120 -1.349861 0.000110 15 1 0 1.398254 -1.338748 0.000078 16 1 0 -0.060396 -1.854501 0.893433 17 1 0 -0.060431 -1.854705 -0.893090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509403 0.000000 3 H 2.128958 1.090185 0.000000 4 H 2.128922 1.090182 1.786554 0.000000 5 H 2.128917 1.090172 1.786544 1.786502 0.000000 6 C 1.509405 2.464834 2.686539 2.686308 3.408849 7 H 2.128956 2.686366 2.445812 3.028516 3.680064 8 H 2.128920 3.408853 3.680101 3.679986 4.232244 9 H 2.128913 2.686449 3.028995 2.445657 3.679982 10 C 1.509407 2.464847 2.686349 3.408866 2.686524 11 H 2.128945 2.686272 3.028381 3.679984 2.445688 12 H 2.128953 3.408884 3.680074 4.232283 3.680063 13 H 2.128899 2.686517 2.445761 3.680054 3.029100 14 C 1.509392 2.464848 3.408886 2.686502 2.686296 15 H 2.128934 2.686388 3.680090 2.445783 3.028506 16 H 2.128914 3.408864 4.232283 3.680073 3.679972 17 H 2.128953 2.686513 3.680081 3.028987 2.445701 6 7 8 9 10 6 C 0.000000 7 H 1.090188 0.000000 8 H 1.090181 1.786542 0.000000 9 H 1.090176 1.786536 1.786544 0.000000 10 C 2.464860 2.686524 2.686361 3.408867 0.000000 11 H 3.408889 3.680049 3.680093 4.232271 1.090183 12 H 2.686580 3.029082 2.445829 3.680128 1.090184 13 H 2.686253 2.445649 3.028421 3.679934 1.090178 14 C 2.464836 3.408877 2.686457 2.686333 2.464831 15 H 2.686461 3.680055 3.028895 2.445692 3.408871 16 H 2.686360 3.680040 2.445719 3.028569 2.686440 17 H 3.408883 4.232313 3.680054 3.680013 2.686387 11 12 13 14 15 11 H 0.000000 12 H 1.786579 0.000000 13 H 1.786522 1.786521 0.000000 14 C 2.686584 2.686306 3.408832 0.000000 15 H 3.680153 3.680004 4.232244 1.090191 0.000000 16 H 3.029060 2.445646 3.679961 1.090179 1.786545 17 H 2.445889 3.028511 3.680089 1.090184 1.786539 16 17 16 H 0.000000 17 H 1.786522 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 7 0 0.000003 0.000002 -0.000001 2 6 0 -0.835269 -0.918591 -0.858375 3 1 0 -1.262779 -1.698750 -0.228224 4 1 0 -1.630836 -0.338176 -1.326015 5 1 0 -0.198168 -1.363247 -1.623137 6 6 0 -0.870141 0.623586 1.064092 7 1 0 -1.297670 -0.168383 1.679327 8 1 0 -0.257954 1.284449 1.678079 9 1 0 -1.665238 1.192165 0.581369 10 6 0 1.106421 -0.790994 0.654578 11 1 0 1.728319 -1.237134 -0.121760 12 1 0 1.703422 -0.119030 1.271469 13 1 0 0.663647 -1.571793 1.273280 14 6 0 0.598992 1.085995 -0.860289 15 1 0 -0.207584 1.650845 -1.328152 16 1 0 1.199672 1.743421 -0.231428 17 1 0 1.225127 0.625642 -1.624835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175567 4.6175302 4.6174998 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 213.0913338775 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= 0.798760 0.276847 0.493163 -0.205255 Ang= 73.98 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181269217 A.U. after 6 cycles NFock= 6 Conv=0.31D-08 -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 7 0.000000311 0.000004981 -0.000004763 2 6 0.000016510 0.000001502 -0.000009159 3 1 0.000003720 -0.000012964 0.000001396 4 1 -0.000013628 0.000005415 0.000000640 5 1 -0.000005445 0.000006399 -0.000000731 6 6 -0.000007670 0.000002960 0.000012411 7 1 0.000007769 -0.000014799 -0.000000078 8 1 0.000007521 0.000010484 -0.000008205 9 1 -0.000007292 0.000006628 0.000004475 10 6 -0.000014006 0.000010420 -0.000001649 11 1 0.000000406 0.000001909 0.000018394 12 1 0.000003110 0.000001160 -0.000008797 13 1 -0.000004919 -0.000013436 -0.000004076 14 6 0.000011785 -0.000020350 -0.000000902 15 1 -0.000016706 -0.000000882 -0.000002666 16 1 0.000008950 0.000002365 -0.000007579 17 1 0.000009585 0.000008208 0.000011290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020350 RMS 0.000008810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017971 RMS 0.000006408 Search for a local minimum. Step number 59 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 DE= 3.77D-06 DEPred=-4.36D-08 R=-8.67D+01 Trust test=-8.67D+01 RLast= 1.55D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 ITU= 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 ITU= 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00467 0.00828 0.01575 0.02456 Eigenvalues --- 0.04323 0.04908 0.05361 0.05763 0.06785 Eigenvalues --- 0.07025 0.08457 0.09473 0.09566 0.11348 Eigenvalues --- 0.12871 0.14185 0.16467 0.17982 0.18991 Eigenvalues --- 0.21601 0.22244 0.24939 0.26804 0.29852 Eigenvalues --- 0.31195 0.33019 0.33684 0.34507 0.36861 Eigenvalues --- 0.38246 0.38554 0.39192 0.42002 0.45318 Eigenvalues --- 0.48383 0.49175 0.50976 0.53749 0.59639 Eigenvalues --- 0.61941 0.65914 0.79293 0.85127 0.98667 Eigenvalue 1 is 4.92D-06 Eigenvector: D9 D8 D6 D7 D5 1 -0.32399 -0.30965 -0.26126 -0.25646 -0.24692 D3 D2 D31 D34 D4 1 -0.24249 -0.22816 -0.20904 -0.20264 -0.19373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-4.98856170D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.57027 0.05367 0.13074 0.23903 0.00630 Iteration 1 RMS(Cart)= 0.00074105 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85236 0.00001 0.00001 -0.00054 -0.00053 2.85183 R2 2.85236 0.00001 0.00001 -0.00002 -0.00001 2.85235 R3 2.85237 0.00002 0.00000 -0.00071 -0.00071 2.85166 R4 2.85234 0.00001 0.00001 0.00004 0.00005 2.85238 R5 2.06015 -0.00001 -0.00003 0.00023 0.00020 2.06035 R6 2.06014 -0.00001 -0.00001 -0.00009 -0.00011 2.06004 R7 2.06013 0.00000 0.00000 0.00001 0.00001 2.06014 R8 2.06016 -0.00002 -0.00002 0.00021 0.00019 2.06035 R9 2.06014 -0.00001 -0.00002 0.00008 0.00006 2.06021 R10 2.06013 -0.00001 -0.00001 0.00015 0.00013 2.06027 R11 2.06015 -0.00002 -0.00002 0.00006 0.00004 2.06019 R12 2.06015 -0.00001 -0.00002 -0.00004 -0.00006 2.06009 R13 2.06014 -0.00001 -0.00001 -0.00008 -0.00009 2.06005 R14 2.06016 -0.00002 -0.00003 0.00018 0.00015 2.06031 R15 2.06014 -0.00001 0.00000 0.00016 0.00016 2.06030 R16 2.06015 -0.00002 -0.00002 0.00036 0.00035 2.06050 A1 1.91062 0.00000 0.00001 -0.00012 -0.00010 1.91051 A2 1.91063 0.00000 0.00001 0.00033 0.00034 1.91097 A3 1.91065 0.00000 -0.00001 -0.00032 -0.00032 1.91032 A4 1.91065 0.00000 -0.00002 -0.00001 -0.00003 1.91062 A5 1.91063 0.00000 0.00002 -0.00017 -0.00016 1.91047 A6 1.91062 0.00000 -0.00001 0.00028 0.00027 1.91090 A7 1.90054 0.00000 -0.00001 -0.00018 -0.00018 1.90036 A8 1.90050 0.00000 0.00001 0.00015 0.00016 1.90066 A9 1.90050 0.00001 0.00000 -0.00012 -0.00012 1.90038 A10 1.92067 0.00000 -0.00003 0.00026 0.00024 1.92090 A11 1.92066 0.00000 0.00001 -0.00018 -0.00017 1.92049 A12 1.92060 0.00000 0.00001 0.00006 0.00007 1.92067 A13 1.90054 0.00000 0.00000 0.00054 0.00054 1.90108 A14 1.90050 0.00001 0.00000 0.00014 0.00014 1.90063 A15 1.90049 0.00001 0.00000 0.00034 0.00034 1.90083 A16 1.92064 0.00000 0.00001 -0.00048 -0.00047 1.92017 A17 1.92064 -0.00001 0.00000 -0.00048 -0.00048 1.92016 A18 1.92066 -0.00001 -0.00001 -0.00004 -0.00004 1.92062 A19 1.90052 0.00001 -0.00002 -0.00010 -0.00012 1.90041 A20 1.90053 0.00000 -0.00003 0.00000 -0.00003 1.90051 A21 1.90047 0.00001 0.00002 0.00042 0.00044 1.90091 A22 1.92071 -0.00001 -0.00002 -0.00012 -0.00014 1.92056 A23 1.92062 -0.00001 0.00002 -0.00017 -0.00015 1.92047 A24 1.92062 0.00000 0.00003 -0.00003 0.00001 1.92063 A25 1.90052 0.00000 0.00000 -0.00011 -0.00011 1.90041 A26 1.90050 0.00001 0.00000 0.00053 0.00053 1.90103 A27 1.90055 0.00000 -0.00002 0.00010 0.00008 1.90064 A28 1.92065 0.00000 -0.00001 -0.00035 -0.00035 1.92030 A29 1.92063 0.00000 0.00002 0.00024 0.00026 1.92089 A30 1.92062 0.00000 0.00000 -0.00041 -0.00041 1.92021 D1 -1.04742 0.00000 0.00003 0.00104 0.00107 -1.04635 D2 1.04701 0.00000 -0.00001 0.00135 0.00134 1.04836 D3 3.14134 0.00000 0.00002 0.00144 0.00146 -3.14039 D4 1.04698 0.00000 0.00002 0.00117 0.00118 1.04817 D5 3.14142 0.00000 -0.00002 0.00147 0.00146 -3.14031 D6 -1.04744 0.00000 0.00001 0.00156 0.00157 -1.04587 D7 3.14138 0.00000 0.00000 0.00152 0.00153 -3.14028 D8 -1.04738 0.00000 -0.00003 0.00183 0.00180 -1.04558 D9 1.04695 0.00000 -0.00001 0.00192 0.00191 1.04886 D10 1.04706 0.00000 -0.00005 0.00000 -0.00005 1.04701 D11 3.14146 0.00000 -0.00004 -0.00017 -0.00022 3.14124 D12 -1.04733 0.00000 -0.00005 0.00006 0.00001 -1.04732 D13 -1.04733 0.00000 -0.00006 -0.00033 -0.00039 -1.04772 D14 1.04707 0.00000 -0.00005 -0.00050 -0.00055 1.04652 D15 3.14146 0.00000 -0.00006 -0.00026 -0.00032 3.14114 D16 3.14146 0.00000 -0.00004 -0.00056 -0.00061 3.14086 D17 -1.04732 0.00000 -0.00003 -0.00074 -0.00078 -1.04810 D18 1.04707 0.00000 -0.00004 -0.00050 -0.00054 1.04653 D19 1.04686 0.00000 0.00011 0.00025 0.00036 1.04721 D20 3.14135 0.00000 0.00005 0.00005 0.00010 3.14145 D21 -1.04749 0.00000 0.00008 0.00027 0.00035 -1.04713 D22 3.14124 0.00000 0.00012 0.00030 0.00042 -3.14152 D23 -1.04745 0.00000 0.00006 0.00010 0.00016 -1.04729 D24 1.04690 0.00000 0.00009 0.00032 0.00042 1.04731 D25 -1.04755 0.00000 0.00012 0.00026 0.00038 -1.04717 D26 1.04694 0.00000 0.00006 0.00006 0.00012 1.04706 D27 3.14129 0.00000 0.00009 0.00028 0.00038 -3.14152 D28 1.04710 0.00000 0.00008 0.00080 0.00088 1.04797 D29 3.14150 0.00000 0.00007 0.00063 0.00070 -3.14099 D30 -1.04731 0.00000 0.00006 0.00051 0.00057 -1.04674 D31 -1.04729 0.00000 0.00006 0.00124 0.00130 -1.04599 D32 1.04711 0.00000 0.00005 0.00107 0.00112 1.04823 D33 3.14149 0.00000 0.00004 0.00095 0.00100 -3.14070 D34 3.14149 0.00000 0.00008 0.00118 0.00126 -3.14043 D35 -1.04729 0.00000 0.00007 0.00101 0.00108 -1.04621 D36 1.04709 0.00000 0.00006 0.00089 0.00096 1.04804 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003044 0.000006 NO RMS Displacement 0.000741 0.000004 NO Predicted change in Energy=-7.362650D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195397 0.073232 -0.000141 2 6 0 0.307957 0.784464 -1.232307 3 1 0 -0.059856 1.810793 -1.222308 4 1 0 1.398023 0.777820 -1.223313 5 1 0 -0.061639 0.263834 -2.115954 6 6 0 0.307732 0.784905 1.232203 7 1 0 -0.060273 1.811168 1.222872 8 1 0 -0.061255 0.264149 2.116075 9 1 0 1.397925 0.779278 1.223112 10 6 0 -1.704431 0.073071 -0.000030 11 1 0 -2.057311 -0.442844 -0.893254 12 1 0 -2.057269 -0.442710 0.893226 13 1 0 -2.057903 1.104307 -0.000188 14 6 0 0.308269 -1.349673 -0.000030 15 1 0 1.398477 -1.338127 0.001086 16 1 0 -0.060649 -1.855220 0.892719 17 1 0 -0.059472 -1.854546 -0.893770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509122 0.000000 3 H 2.128657 1.090291 0.000000 4 H 2.128752 1.090124 1.786741 0.000000 5 H 2.128588 1.090179 1.786529 1.786506 0.000000 6 C 1.509401 2.464510 2.685553 2.686698 3.408534 7 H 2.129423 2.686562 2.445180 3.029564 3.679946 8 H 2.129041 3.408623 3.679254 3.680335 4.232029 9 H 2.129208 2.686473 3.028073 2.446425 3.680404 10 C 1.509034 2.464607 2.686683 3.408565 2.685571 11 H 2.128546 2.686211 3.029353 3.679442 2.444809 12 H 2.128583 3.408539 3.680138 4.231841 3.679254 13 H 2.128860 2.686579 2.446403 3.680496 3.027859 14 C 1.509416 2.464356 3.408522 2.685184 2.686516 15 H 2.128937 2.686241 3.679555 2.444665 3.029864 16 H 2.129385 3.408744 4.232374 3.679431 3.680014 17 H 2.129172 2.685886 3.680033 3.026919 2.445664 6 7 8 9 10 6 C 0.000000 7 H 1.090290 0.000000 8 H 1.090215 1.786360 0.000000 9 H 1.090246 1.786376 1.786603 0.000000 10 C 2.464530 2.686955 2.685971 3.408727 0.000000 11 H 3.408572 3.680587 3.679693 4.232168 1.090203 12 H 2.686108 3.029295 2.445216 3.679735 1.090152 13 H 2.686454 2.446641 3.028373 3.680334 1.090133 14 C 2.464715 3.409139 2.686796 2.686235 2.464784 15 H 2.685636 3.679507 3.028413 2.444740 3.408742 16 H 2.687231 3.681223 2.447106 3.029386 2.686508 17 H 3.409003 4.232922 3.680766 3.679976 2.687074 11 12 13 14 15 11 H 0.000000 12 H 1.786481 0.000000 13 H 1.786405 1.786464 0.000000 14 C 2.686291 2.686310 3.408928 0.000000 15 H 3.680197 3.679656 4.232263 1.090270 0.000000 16 H 3.028393 2.445747 3.680368 1.090265 1.786461 17 H 2.446276 3.029493 3.680628 1.090367 1.786916 16 17 16 H 0.000000 17 H 1.786489 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 7 0 -0.000090 -0.000239 -0.000063 2 6 0 0.403044 0.076670 -1.452308 3 1 0 -0.493981 0.031334 -2.070390 4 1 0 0.928119 1.016504 -1.623715 5 1 0 1.057649 -0.764354 -1.681788 6 6 0 -0.908915 1.158329 0.331672 7 1 0 -1.795701 1.104326 -0.300329 8 1 0 -1.194555 1.093606 1.381810 9 1 0 -0.374864 2.090598 0.146470 10 6 0 -0.727146 -1.298215 0.252581 11 1 0 -0.062673 -2.127840 0.010215 12 1 0 -1.013463 -1.343636 1.303482 13 1 0 -1.615273 -1.334399 -0.378538 14 6 0 1.233091 0.063355 0.868014 15 1 0 1.749763 1.004578 0.678707 16 1 0 0.932173 0.006539 1.914388 17 1 0 1.882991 -0.776410 0.620371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6186931 4.6181633 4.6176818 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 213.1024944096 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= 0.713864 -0.233077 0.527315 0.397509 Ang= -88.90 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273471 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -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 7 0.000188865 -0.000021990 0.000169836 2 6 -0.000091861 0.000139501 -0.000135076 3 1 0.000052935 -0.000065693 -0.000015025 4 1 0.000020114 0.000021182 0.000006938 5 1 0.000021975 0.000008140 -0.000009736 6 6 0.000039618 0.000099939 0.000145451 7 1 -0.000017233 -0.000084954 -0.000068192 8 1 0.000023056 -0.000019750 -0.000041196 9 1 -0.000051996 -0.000034079 -0.000024955 10 6 -0.000176378 -0.000073909 -0.000061439 11 1 -0.000007894 0.000005550 0.000022446 12 1 -0.000009922 0.000000924 0.000003943 13 1 0.000027749 0.000029801 0.000005273 14 6 0.000006498 -0.000171556 -0.000021923 15 1 -0.000080074 0.000001130 -0.000036852 16 1 -0.000005386 0.000078704 -0.000027335 17 1 0.000059936 0.000087060 0.000087844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188865 RMS 0.000073876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174498 RMS 0.000042840 Search for a local minimum. Step number 60 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 DE= -4.25D-06 DEPred=-7.36D-09 R= 5.78D+02 TightC=F SS= 1.41D+00 RLast= 5.97D-03 DXNew= 8.4090D-02 1.7914D-02 Trust test= 5.78D+02 RLast= 5.97D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 ITU= -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 ITU= -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00012 0.00431 0.00798 0.00967 0.01716 Eigenvalues --- 0.04315 0.05132 0.05482 0.05773 0.06127 Eigenvalues --- 0.06941 0.08496 0.09242 0.09552 0.10053 Eigenvalues --- 0.12511 0.14421 0.16763 0.18794 0.19275 Eigenvalues --- 0.21676 0.22515 0.23718 0.25327 0.26817 Eigenvalues --- 0.29661 0.31636 0.33353 0.34092 0.35324 Eigenvalues --- 0.35997 0.37006 0.38614 0.38985 0.42027 Eigenvalues --- 0.46813 0.48347 0.50745 0.52385 0.55590 Eigenvalues --- 0.61370 0.65495 0.78753 0.83653 0.98357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-3.53468839D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00844 0.13439 0.02901 0.13511 0.69305 Iteration 1 RMS(Cart)= 0.00063892 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85183 0.00017 0.00054 0.00001 0.00055 2.85238 R2 2.85235 -0.00001 0.00005 -0.00001 0.00003 2.85239 R3 2.85166 0.00017 0.00070 0.00000 0.00070 2.85236 R4 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R5 2.06035 -0.00008 -0.00024 -0.00001 -0.00025 2.06010 R6 2.06004 0.00002 0.00008 -0.00002 0.00006 2.06010 R7 2.06014 0.00000 -0.00003 -0.00002 -0.00005 2.06009 R8 2.06035 -0.00007 -0.00023 -0.00001 -0.00025 2.06010 R9 2.06021 -0.00003 -0.00010 -0.00001 -0.00011 2.06010 R10 2.06027 -0.00005 -0.00017 0.00000 -0.00017 2.06009 R11 2.06019 -0.00002 -0.00008 -0.00001 -0.00009 2.06009 R12 2.06009 0.00001 0.00001 0.00000 0.00001 2.06010 R13 2.06005 0.00002 0.00006 -0.00001 0.00005 2.06010 R14 2.06031 -0.00008 -0.00020 -0.00001 -0.00021 2.06010 R15 2.06030 -0.00006 -0.00018 -0.00003 -0.00021 2.06010 R16 2.06050 -0.00013 -0.00037 -0.00002 -0.00039 2.06010 A1 1.91051 0.00000 0.00012 -0.00001 0.00011 1.91062 A2 1.91097 -0.00002 -0.00032 0.00000 -0.00033 1.91064 A3 1.91032 0.00003 0.00030 0.00001 0.00030 1.91063 A4 1.91062 0.00001 0.00001 0.00002 0.00003 1.91065 A5 1.91047 -0.00001 0.00019 -0.00003 0.00015 1.91063 A6 1.91090 -0.00001 -0.00029 0.00002 -0.00027 1.91063 A7 1.90036 0.00003 0.00016 0.00001 0.00017 1.90054 A8 1.90066 -0.00001 -0.00015 0.00001 -0.00014 1.90052 A9 1.90038 0.00003 0.00012 0.00000 0.00012 1.90050 A10 1.92090 -0.00003 -0.00026 0.00001 -0.00025 1.92065 A11 1.92049 -0.00002 0.00017 -0.00001 0.00016 1.92065 A12 1.92067 -0.00001 -0.00005 -0.00001 -0.00007 1.92061 A13 1.90108 -0.00010 -0.00054 -0.00002 -0.00056 1.90052 A14 1.90063 -0.00001 -0.00014 0.00002 -0.00011 1.90052 A15 1.90083 -0.00004 -0.00034 0.00002 -0.00032 1.90051 A16 1.92017 0.00006 0.00049 -0.00002 0.00047 1.92064 A17 1.92016 0.00007 0.00047 0.00000 0.00047 1.92063 A18 1.92062 0.00002 0.00003 0.00000 0.00003 1.92065 A19 1.90041 0.00003 0.00008 0.00003 0.00011 1.90051 A20 1.90051 0.00002 -0.00001 0.00001 0.00000 1.90051 A21 1.90091 -0.00006 -0.00041 0.00002 -0.00039 1.90051 A22 1.92056 -0.00001 0.00007 0.00002 0.00009 1.92065 A23 1.92047 0.00001 0.00022 -0.00004 0.00018 1.92064 A24 1.92063 0.00001 0.00005 -0.00005 0.00001 1.92063 A25 1.90041 0.00001 0.00012 0.00002 0.00014 1.90055 A26 1.90103 -0.00008 -0.00051 -0.00002 -0.00053 1.90050 A27 1.90064 -0.00002 -0.00015 0.00004 -0.00011 1.90053 A28 1.92030 0.00004 0.00035 -0.00002 0.00032 1.92062 A29 1.92089 -0.00001 -0.00022 -0.00003 -0.00025 1.92064 A30 1.92021 0.00005 0.00041 0.00000 0.00041 1.92063 D1 -1.04635 0.00001 -0.00100 0.00013 -0.00087 -1.04721 D2 1.04836 -0.00001 -0.00130 0.00015 -0.00115 1.04721 D3 -3.14039 -0.00001 -0.00138 0.00014 -0.00124 3.14156 D4 1.04817 0.00001 -0.00111 0.00014 -0.00097 1.04720 D5 -3.14031 0.00000 -0.00142 0.00017 -0.00125 -3.14156 D6 -1.04587 0.00000 -0.00149 0.00015 -0.00134 -1.04721 D7 -3.14028 0.00000 -0.00148 0.00017 -0.00131 -3.14159 D8 -1.04558 -0.00002 -0.00178 0.00020 -0.00159 -1.04717 D9 1.04886 -0.00002 -0.00186 0.00018 -0.00168 1.04718 D10 1.04701 -0.00002 -0.00003 0.00012 0.00009 1.04710 D11 3.14124 -0.00001 0.00016 0.00010 0.00026 3.14151 D12 -1.04732 -0.00001 -0.00008 0.00013 0.00005 -1.04727 D13 -1.04772 0.00000 0.00029 0.00013 0.00041 -1.04730 D14 1.04652 0.00001 0.00048 0.00010 0.00058 1.04710 D15 3.14114 0.00000 0.00024 0.00013 0.00036 3.14150 D16 3.14086 0.00002 0.00052 0.00011 0.00063 3.14148 D17 -1.04810 0.00002 0.00071 0.00008 0.00079 -1.04730 D18 1.04653 0.00002 0.00047 0.00011 0.00058 1.04710 D19 1.04721 0.00000 -0.00013 0.00000 -0.00013 1.04708 D20 3.14145 0.00001 -0.00001 0.00006 0.00005 3.14149 D21 -1.04713 0.00000 -0.00019 0.00002 -0.00018 -1.04731 D22 -3.14152 0.00000 -0.00018 0.00000 -0.00018 3.14148 D23 -1.04729 0.00001 -0.00006 0.00005 -0.00001 -1.04730 D24 1.04731 0.00000 -0.00024 0.00001 -0.00023 1.04708 D25 -1.04717 -0.00001 -0.00012 -0.00002 -0.00014 -1.04731 D26 1.04706 0.00000 0.00000 0.00003 0.00004 1.04710 D27 -3.14152 -0.00001 -0.00018 0.00000 -0.00019 3.14148 D28 1.04797 0.00000 -0.00072 0.00006 -0.00066 1.04731 D29 -3.14099 0.00001 -0.00054 0.00004 -0.00050 -3.14149 D30 -1.04674 0.00001 -0.00043 0.00006 -0.00037 -1.04711 D31 -1.04599 -0.00001 -0.00116 0.00009 -0.00107 -1.04706 D32 1.04823 0.00000 -0.00098 0.00007 -0.00091 1.04732 D33 -3.14070 0.00000 -0.00087 0.00009 -0.00078 -3.14148 D34 -3.14043 -0.00002 -0.00111 0.00007 -0.00104 -3.14147 D35 -1.04621 -0.00001 -0.00093 0.00005 -0.00087 -1.04708 D36 1.04804 -0.00001 -0.00082 0.00007 -0.00075 1.04729 Item Value Threshold Converged? Maximum Force 0.000174 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.002735 0.000006 NO RMS Displacement 0.000639 0.000004 NO Predicted change in Energy=-3.856597D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195136 0.073175 0.000000 2 6 0 0.308020 0.784707 -1.232432 3 1 0 -0.060629 1.810598 -1.222971 4 1 0 1.398122 0.779267 -1.222828 5 1 0 -0.060432 0.263382 -2.116118 6 6 0 0.307885 0.784825 1.232425 7 1 0 -0.060680 1.810745 1.222757 8 1 0 -0.060760 0.263663 2.116132 9 1 0 1.397985 0.779324 1.222963 10 6 0 -1.704538 0.073030 -0.000086 11 1 0 -2.057403 -0.442662 -0.893387 12 1 0 -2.057505 -0.442769 0.893113 13 1 0 -2.057601 1.104432 -0.000038 14 6 0 0.308137 -1.349864 0.000095 15 1 0 1.398240 -1.338772 0.000285 16 1 0 -0.060535 -1.854567 0.893290 17 1 0 -0.060242 -1.854614 -0.893200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509414 0.000000 3 H 2.128941 1.090158 0.000000 4 H 2.128930 1.090158 1.786504 0.000000 5 H 2.128915 1.090155 1.786502 1.786472 0.000000 6 C 1.509419 2.464856 2.686444 2.686431 3.408856 7 H 2.128935 2.686382 2.445729 3.028686 3.680003 8 H 2.128933 3.408865 3.680029 3.680059 4.232249 9 H 2.128924 2.686450 3.028808 2.445790 3.680032 10 C 1.509403 2.464863 2.686453 3.408866 2.686430 11 H 2.128913 2.686375 3.028681 3.679985 2.445703 12 H 2.128912 3.408863 3.680080 4.232249 3.680003 13 H 2.128913 2.686481 2.445840 3.680077 3.028835 14 C 1.509412 2.464856 3.408871 2.686412 2.686403 15 H 2.128953 2.686509 3.680107 2.445832 3.028825 16 H 2.128913 3.408855 4.232257 3.680043 3.679979 17 H 2.128937 2.686394 3.680018 3.028665 2.445698 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090159 1.786499 0.000000 9 H 1.090155 1.786487 1.786503 0.000000 10 C 2.464870 2.686498 2.686397 3.408864 0.000000 11 H 3.408869 3.680056 3.680039 4.232245 1.090155 12 H 2.686482 3.028911 2.445774 3.680044 1.090156 13 H 2.686380 2.445772 3.028604 3.680014 1.090158 14 C 2.464860 3.408868 2.686479 2.686376 2.464851 15 H 2.686393 3.679993 3.028743 2.445664 3.408873 16 H 2.686472 3.680090 2.445862 3.028753 2.686354 17 H 3.408876 4.232273 3.680105 3.679973 2.686479 11 12 13 14 15 11 H 0.000000 12 H 1.786501 0.000000 13 H 1.786497 1.786491 0.000000 14 C 2.686468 2.686366 3.408854 0.000000 15 H 3.680099 3.679964 4.232267 1.090159 0.000000 16 H 3.028725 2.445621 3.679943 1.090156 1.786484 17 H 2.445867 3.028742 3.680100 1.090161 1.786498 16 17 16 H 0.000000 17 H 1.786490 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 7 0 0.000005 -0.000005 -0.000008 2 6 0 -0.623408 1.236219 -0.601206 3 1 0 -1.166976 0.954447 -1.503195 4 1 0 -1.307242 1.675632 0.125245 5 1 0 0.166669 1.945869 -0.847403 6 6 0 -1.083422 -0.992329 0.346148 7 1 0 -1.623494 -1.256777 -0.563158 8 1 0 -0.623191 -1.880679 0.779124 9 1 0 -1.763650 -0.535671 1.065307 10 6 0 0.950197 -0.619468 -0.995848 11 1 0 1.728008 0.104604 -1.239094 12 1 0 1.394743 -1.510602 -0.552341 13 1 0 0.394418 -0.886988 -1.894730 14 6 0 0.756627 0.375578 1.250905 15 1 0 0.062079 0.821539 1.963064 16 1 0 1.202688 -0.523317 1.676884 17 1 0 1.535948 1.091976 0.990361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175156 4.6174891 4.6174815 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 213.0914441970 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= 0.679435 -0.446035 0.032304 -0.581703 Ang= -94.40 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271918 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -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 7 0.000009666 0.000001452 0.000003780 2 6 0.000004335 -0.000001482 -0.000006620 3 1 -0.000001427 0.000002272 0.000001853 4 1 0.000004552 0.000000852 0.000005319 5 1 -0.000006882 -0.000003576 -0.000002127 6 6 -0.000005395 -0.000002171 0.000000565 7 1 -0.000007734 0.000000368 -0.000000285 8 1 -0.000001929 0.000001381 0.000001282 9 1 0.000009336 0.000001016 -0.000001317 10 6 0.000004434 0.000006260 -0.000000412 11 1 -0.000003732 -0.000003232 -0.000006829 12 1 -0.000004074 -0.000005614 0.000005425 13 1 -0.000005402 0.000004518 -0.000002316 14 6 0.000001811 -0.000007633 -0.000000784 15 1 0.000005998 0.000006086 -0.000001425 16 1 -0.000000697 0.000000236 0.000005796 17 1 -0.000002858 -0.000000733 -0.000001906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009666 RMS 0.000004287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009986 RMS 0.000003219 Search for a local minimum. Step number 61 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 DE= 1.55D-06 DEPred=-3.86D-07 R=-4.03D+00 Trust test=-4.03D+00 RLast= 5.14D-03 DXMaxT set to 5.00D-02 ITU= -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 ITU= 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 ITU= 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00094 0.00680 0.00757 0.00890 0.02398 Eigenvalues --- 0.04223 0.04790 0.05447 0.06178 0.06709 Eigenvalues --- 0.07458 0.08409 0.08819 0.09619 0.11898 Eigenvalues --- 0.13997 0.15086 0.16333 0.17935 0.20033 Eigenvalues --- 0.23367 0.23787 0.24395 0.25831 0.29892 Eigenvalues --- 0.30347 0.32589 0.33879 0.34902 0.36014 Eigenvalues --- 0.36398 0.37533 0.38903 0.40235 0.42994 Eigenvalues --- 0.47415 0.51239 0.53227 0.54418 0.59419 Eigenvalues --- 0.62211 0.69597 0.81662 0.84912 0.98362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-1.52072379D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.73470 -0.00691 0.27258 0.04013 -0.04050 Iteration 1 RMS(Cart)= 0.00014900 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85238 0.00000 0.00000 0.00001 0.00001 2.85239 R2 2.85239 0.00000 -0.00001 -0.00008 -0.00009 2.85230 R3 2.85236 0.00001 0.00002 -0.00004 -0.00002 2.85234 R4 2.85237 0.00000 -0.00001 0.00002 0.00001 2.85238 R5 2.06010 0.00000 0.00001 -0.00003 -0.00001 2.06009 R6 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R7 2.06009 0.00001 0.00001 -0.00001 -0.00001 2.06009 R8 2.06010 0.00000 0.00001 -0.00001 0.00001 2.06011 R9 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R10 2.06009 0.00001 0.00001 -0.00001 -0.00001 2.06009 R11 2.06009 0.00001 0.00001 -0.00001 0.00001 2.06010 R12 2.06010 0.00001 0.00001 -0.00002 -0.00001 2.06008 R13 2.06010 0.00001 0.00001 -0.00001 0.00000 2.06010 R14 2.06010 0.00001 0.00001 0.00000 0.00002 2.06012 R15 2.06010 0.00000 0.00002 -0.00002 -0.00001 2.06009 R16 2.06010 0.00000 0.00001 0.00002 0.00003 2.06014 A1 1.91062 0.00000 0.00000 -0.00003 -0.00002 1.91060 A2 1.91064 0.00000 -0.00001 0.00002 0.00002 1.91066 A3 1.91063 0.00000 0.00001 -0.00002 -0.00001 1.91062 A4 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A5 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91063 0.00000 0.00000 0.00001 0.00001 1.91065 A7 1.90054 0.00000 0.00000 -0.00008 -0.00007 1.90046 A8 1.90052 0.00000 0.00000 -0.00004 -0.00004 1.90048 A9 1.90050 0.00000 0.00000 -0.00002 -0.00002 1.90048 A10 1.92065 0.00000 0.00001 0.00007 0.00008 1.92073 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A12 1.92061 0.00001 -0.00001 0.00006 0.00005 1.92066 A13 1.90052 0.00000 0.00000 -0.00006 -0.00006 1.90046 A14 1.90052 0.00000 0.00000 -0.00003 -0.00003 1.90049 A15 1.90051 0.00000 -0.00002 -0.00009 -0.00011 1.90040 A16 1.92064 0.00000 0.00000 0.00006 0.00006 1.92070 A17 1.92063 0.00000 0.00001 0.00008 0.00009 1.92072 A18 1.92065 0.00000 0.00001 0.00003 0.00004 1.92070 A19 1.90051 0.00000 0.00001 0.00006 0.00007 1.90058 A20 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A21 1.90051 0.00000 -0.00001 0.00003 0.00002 1.90053 A22 1.92065 0.00000 0.00001 0.00000 0.00000 1.92066 A23 1.92064 0.00000 -0.00001 0.00001 0.00000 1.92065 A24 1.92063 0.00000 0.00001 -0.00007 -0.00007 1.92057 A25 1.90055 -0.00001 -0.00001 -0.00003 -0.00004 1.90052 A26 1.90050 0.00000 0.00000 -0.00002 -0.00002 1.90048 A27 1.90053 0.00000 0.00000 0.00002 0.00003 1.90056 A28 1.92062 0.00000 0.00001 -0.00006 -0.00005 1.92057 A29 1.92064 0.00000 -0.00001 0.00005 0.00004 1.92068 A30 1.92063 0.00000 0.00000 0.00004 0.00004 1.92067 D1 -1.04721 0.00000 -0.00005 0.00031 0.00026 -1.04695 D2 1.04721 0.00000 -0.00004 0.00032 0.00029 1.04750 D3 3.14156 0.00000 -0.00005 0.00036 0.00031 -3.14131 D4 1.04720 0.00000 -0.00006 0.00030 0.00024 1.04744 D5 -3.14156 0.00000 -0.00005 0.00031 0.00026 -3.14130 D6 -1.04721 0.00000 -0.00006 0.00035 0.00029 -1.04692 D7 -3.14159 0.00000 -0.00005 0.00031 0.00026 -3.14133 D8 -1.04717 0.00000 -0.00005 0.00033 0.00029 -1.04688 D9 1.04718 0.00000 -0.00006 0.00037 0.00031 1.04750 D10 1.04710 0.00000 -0.00003 0.00026 0.00024 1.04734 D11 3.14151 0.00000 -0.00003 0.00028 0.00026 -3.14142 D12 -1.04727 0.00000 -0.00003 0.00026 0.00023 -1.04705 D13 -1.04730 0.00000 -0.00001 0.00026 0.00024 -1.04706 D14 1.04710 0.00000 -0.00002 0.00028 0.00026 1.04736 D15 3.14150 0.00000 -0.00002 0.00025 0.00023 -3.14145 D16 3.14148 0.00000 -0.00001 0.00023 0.00022 -3.14148 D17 -1.04730 0.00000 -0.00001 0.00025 0.00024 -1.04706 D18 1.04710 0.00000 -0.00001 0.00022 0.00021 1.04731 D19 1.04708 0.00000 -0.00008 0.00017 0.00009 1.04718 D20 3.14149 0.00000 -0.00006 0.00019 0.00012 -3.14157 D21 -1.04731 0.00000 -0.00006 0.00010 0.00004 -1.04727 D22 3.14148 0.00000 -0.00008 0.00015 0.00007 3.14154 D23 -1.04730 0.00000 -0.00007 0.00016 0.00010 -1.04720 D24 1.04708 0.00000 -0.00007 0.00008 0.00001 1.04710 D25 -1.04731 0.00000 -0.00009 0.00018 0.00009 -1.04722 D26 1.04710 0.00000 -0.00007 0.00019 0.00012 1.04722 D27 3.14148 0.00000 -0.00007 0.00011 0.00003 3.14151 D28 1.04731 0.00000 -0.00007 0.00001 -0.00005 1.04726 D29 -3.14149 0.00000 -0.00006 -0.00009 -0.00015 3.14155 D30 -1.04711 0.00000 -0.00006 -0.00004 -0.00010 -1.04721 D31 -1.04706 0.00000 -0.00008 0.00005 -0.00003 -1.04709 D32 1.04732 0.00000 -0.00007 -0.00005 -0.00013 1.04720 D33 -3.14148 0.00000 -0.00007 -0.00001 -0.00007 -3.14156 D34 -3.14147 0.00000 -0.00007 0.00004 -0.00003 -3.14150 D35 -1.04708 0.00000 -0.00006 -0.00007 -0.00013 -1.04721 D36 1.04729 0.00000 -0.00006 -0.00002 -0.00008 1.04722 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000559 0.000006 NO RMS Displacement 0.000149 0.000004 NO Predicted change in Energy=-3.180660D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195133 0.073173 0.000004 2 6 0 0.308084 0.784712 -1.232407 3 1 0 -0.060385 1.810660 -1.222759 4 1 0 1.398184 0.778996 -1.222857 5 1 0 -0.060598 0.263561 -2.116096 6 6 0 0.307827 0.784824 1.232394 7 1 0 -0.060976 1.810663 1.222757 8 1 0 -0.060647 0.263504 2.116078 9 1 0 1.397922 0.779470 1.222752 10 6 0 -1.704525 0.073040 -0.000118 11 1 0 -2.057442 -0.442713 -0.893366 12 1 0 -2.057491 -0.442654 0.893135 13 1 0 -2.057599 1.104436 -0.000110 14 6 0 0.308150 -1.349866 0.000106 15 1 0 1.398262 -1.338726 0.000291 16 1 0 -0.060444 -1.854512 0.893362 17 1 0 -0.060262 -1.854670 -0.893165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509421 0.000000 3 H 2.128889 1.090152 0.000000 4 H 2.128904 1.090157 1.786548 0.000000 5 H 2.128902 1.090152 1.786496 1.786503 0.000000 6 C 1.509371 2.464801 2.686205 2.686479 3.408788 7 H 2.128848 2.686375 2.445516 3.028946 3.679873 8 H 2.128869 3.408808 3.679881 3.680000 4.232174 9 H 2.128801 2.686184 3.028290 2.445609 3.679857 10 C 1.509392 2.464874 2.686516 3.408851 2.686290 11 H 2.128953 2.686491 3.028932 3.680012 2.445665 12 H 2.128881 3.408855 3.680063 4.232202 3.679917 13 H 2.128916 2.686491 2.445913 3.680143 3.028611 14 C 1.509415 2.464855 3.408833 2.686237 2.686528 15 H 2.128936 2.686452 3.679964 2.445575 3.028975 16 H 2.128897 3.408843 4.232193 3.679856 3.680091 17 H 2.128972 2.686467 3.680119 3.028524 2.445907 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 H 1.090158 1.786539 0.000000 9 H 1.090151 1.786546 1.786526 0.000000 10 C 2.464808 2.686263 2.686428 3.408758 0.000000 11 H 3.408841 3.679886 3.680039 4.232166 1.090158 12 H 2.686359 3.028557 2.445738 3.679961 1.090149 13 H 2.686346 2.445539 3.028735 3.679894 1.090156 14 C 2.464840 3.408823 2.686320 2.686362 2.464857 15 H 2.686372 3.680007 3.028550 2.445643 3.408866 16 H 2.686384 3.679947 2.445613 3.028727 2.686404 17 H 3.408874 4.232233 3.679974 3.679959 2.686485 11 12 13 14 15 11 H 0.000000 12 H 1.786501 0.000000 13 H 1.786499 1.786442 0.000000 14 C 2.686492 2.686408 3.408866 0.000000 15 H 3.680129 3.679992 4.232259 1.090169 0.000000 16 H 3.028791 2.445719 3.679986 1.090154 1.786458 17 H 2.445885 3.028792 3.680111 1.090178 1.786547 16 17 16 H 0.000000 17 H 1.786528 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 7 0 -0.000012 -0.000007 0.000001 2 6 0 0.480684 1.195811 -0.785684 3 1 0 -0.257256 1.993722 -0.700741 4 1 0 1.436235 1.525445 -0.377389 5 1 0 0.600244 0.907045 -1.830074 6 6 0 -0.170486 0.385723 1.449260 7 1 0 -0.903582 1.189770 1.516571 8 1 0 -0.517399 -0.484015 2.007519 9 1 0 0.789985 0.721985 1.840226 10 6 0 -1.323329 -0.467915 -0.555119 11 1 0 -1.189591 -0.743838 -1.601267 12 1 0 -1.661433 -1.330971 0.018679 13 1 0 -2.047415 0.342796 -0.472132 14 6 0 1.013146 -1.113596 -0.108461 15 1 0 1.964407 -0.765844 0.294824 16 1 0 0.656898 -1.971641 0.461874 17 1 0 1.128904 -1.384546 -1.158068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176610 4.6176255 4.6174760 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 213.0932176669 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= 0.627874 0.077850 -0.514741 0.578581 Ang= 102.21 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273495 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -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 7 -0.000010214 -0.000013488 -0.000016085 2 6 -0.000006946 -0.000007714 0.000006562 3 1 0.000004104 0.000012097 -0.000007678 4 1 0.000005004 0.000006024 -0.000004181 5 1 -0.000001219 -0.000003481 -0.000009309 6 6 0.000001500 -0.000000625 0.000002365 7 1 0.000005548 0.000000780 0.000004960 8 1 0.000001183 0.000002314 0.000007986 9 1 0.000005997 0.000007267 0.000011965 10 6 -0.000010171 0.000005202 -0.000000974 11 1 0.000005312 -0.000003523 -0.000003462 12 1 -0.000001895 -0.000010569 0.000007898 13 1 0.000001421 0.000007042 -0.000004582 14 6 0.000008142 -0.000007008 -0.000000106 15 1 0.000000471 0.000004335 -0.000005489 16 1 -0.000008958 -0.000005473 0.000002095 17 1 0.000000721 0.000006822 0.000008035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016085 RMS 0.000006699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031602 RMS 0.000006462 Search for a local minimum. Step number 62 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 DE= -1.58D-06 DEPred=-3.18D-09 R= 4.96D+02 TightC=F SS= 1.41D+00 RLast= 1.20D-03 DXNew= 8.4090D-02 3.5884D-03 Trust test= 4.96D+02 RLast= 1.20D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 ITU= -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 ITU= -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00244 0.00676 0.00957 0.01193 0.03032 Eigenvalues --- 0.04909 0.04990 0.05711 0.05901 0.06908 Eigenvalues --- 0.07639 0.08754 0.09117 0.09832 0.13619 Eigenvalues --- 0.14023 0.15273 0.17277 0.19421 0.20277 Eigenvalues --- 0.21847 0.24464 0.25997 0.27525 0.30350 Eigenvalues --- 0.31912 0.32781 0.34104 0.35284 0.35668 Eigenvalues --- 0.37610 0.39376 0.39705 0.40732 0.43521 Eigenvalues --- 0.44072 0.50031 0.50113 0.54130 0.56033 Eigenvalues --- 0.62562 0.66740 0.82390 0.86377 0.99742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-6.26468204D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.22198 0.52391 -0.00301 0.24220 0.01493 Iteration 1 RMS(Cart)= 0.00012665 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 2.85239 0.00002 -0.00001 0.00002 0.00001 2.85240 R2 2.85230 0.00003 0.00006 0.00001 0.00007 2.85237 R3 2.85234 0.00001 0.00002 0.00004 0.00006 2.85240 R4 2.85238 0.00000 -0.00002 0.00003 0.00001 2.85239 R5 2.06009 0.00001 0.00002 0.00001 0.00003 2.06012 R6 2.06010 0.00000 0.00001 -0.00002 -0.00001 2.06009 R7 2.06009 0.00001 0.00001 0.00000 0.00001 2.06010 R8 2.06011 0.00000 0.00001 0.00000 0.00000 2.06011 R9 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R10 2.06009 0.00001 0.00001 0.00001 0.00003 2.06012 R11 2.06010 0.00000 0.00001 0.00001 0.00002 2.06012 R12 2.06008 0.00001 0.00002 0.00002 0.00004 2.06013 R13 2.06010 0.00001 0.00001 -0.00001 0.00000 2.06010 R14 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R15 2.06009 0.00001 0.00002 -0.00001 0.00001 2.06010 R16 2.06014 -0.00001 -0.00002 -0.00004 -0.00005 2.06009 A1 1.91060 0.00000 0.00002 0.00002 0.00004 1.91063 A2 1.91066 0.00000 -0.00002 -0.00002 -0.00004 1.91062 A3 1.91062 0.00000 0.00002 -0.00003 -0.00001 1.91061 A4 1.91063 0.00000 0.00001 0.00002 0.00003 1.91066 A5 1.91065 0.00000 -0.00001 -0.00005 -0.00007 1.91058 A6 1.91065 0.00000 -0.00001 0.00007 0.00006 1.91070 A7 1.90046 0.00001 0.00006 -0.00002 0.00004 1.90051 A8 1.90048 0.00001 0.00003 -0.00001 0.00002 1.90050 A9 1.90048 0.00000 0.00002 -0.00002 0.00000 1.90048 A10 1.92073 -0.00001 -0.00006 0.00000 -0.00006 1.92067 A11 1.92065 -0.00001 0.00000 0.00000 0.00000 1.92065 A12 1.92066 0.00000 -0.00004 0.00004 0.00000 1.92066 A13 1.90046 0.00001 0.00005 -0.00002 0.00003 1.90048 A14 1.90049 0.00001 0.00002 0.00002 0.00004 1.90053 A15 1.90040 0.00002 0.00008 0.00009 0.00016 1.90057 A16 1.92070 -0.00001 -0.00005 -0.00007 -0.00012 1.92059 A17 1.92072 -0.00001 -0.00007 -0.00001 -0.00008 1.92064 A18 1.92070 -0.00001 -0.00003 0.00000 -0.00003 1.92067 A19 1.90058 -0.00001 -0.00005 -0.00001 -0.00005 1.90053 A20 1.90049 0.00000 0.00002 0.00002 0.00004 1.90053 A21 1.90053 0.00000 -0.00003 0.00001 -0.00002 1.90051 A22 1.92066 0.00000 0.00001 0.00002 0.00002 1.92068 A23 1.92065 0.00000 -0.00001 -0.00005 -0.00006 1.92059 A24 1.92057 0.00001 0.00005 0.00002 0.00007 1.92064 A25 1.90052 0.00000 0.00002 -0.00002 0.00000 1.90052 A26 1.90048 0.00000 0.00002 -0.00001 0.00000 1.90048 A27 1.90056 -0.00001 -0.00001 0.00001 -0.00001 1.90055 A28 1.92057 0.00001 0.00005 0.00004 0.00009 1.92066 A29 1.92068 0.00000 -0.00004 -0.00003 -0.00006 1.92062 A30 1.92067 0.00000 -0.00003 0.00001 -0.00002 1.92065 D1 -1.04695 0.00000 -0.00025 0.00001 -0.00025 -1.04720 D2 1.04750 0.00000 -0.00027 0.00000 -0.00028 1.04722 D3 -3.14131 0.00000 -0.00030 0.00003 -0.00027 -3.14158 D4 1.04744 0.00000 -0.00024 0.00003 -0.00022 1.04722 D5 -3.14130 0.00000 -0.00026 0.00002 -0.00025 -3.14155 D6 -1.04692 0.00000 -0.00029 0.00005 -0.00024 -1.04716 D7 -3.14133 0.00000 -0.00026 0.00008 -0.00018 -3.14151 D8 -1.04688 0.00000 -0.00028 0.00007 -0.00021 -1.04709 D9 1.04750 0.00000 -0.00031 0.00010 -0.00021 1.04729 D10 1.04734 0.00000 -0.00020 0.00013 -0.00008 1.04727 D11 -3.14142 0.00000 -0.00022 0.00004 -0.00018 3.14158 D12 -1.04705 0.00000 -0.00020 0.00010 -0.00009 -1.04714 D13 -1.04706 0.00000 -0.00020 0.00013 -0.00007 -1.04713 D14 1.04736 0.00000 -0.00021 0.00005 -0.00017 1.04719 D15 -3.14145 0.00000 -0.00019 0.00011 -0.00008 -3.14153 D16 -3.14148 0.00000 -0.00018 0.00007 -0.00011 -3.14159 D17 -1.04706 0.00000 -0.00019 -0.00002 -0.00021 -1.04727 D18 1.04731 0.00000 -0.00017 0.00005 -0.00013 1.04719 D19 1.04718 0.00000 -0.00013 -0.00004 -0.00017 1.04701 D20 -3.14157 0.00000 -0.00014 -0.00001 -0.00015 3.14147 D21 -1.04727 0.00000 -0.00008 0.00002 -0.00005 -1.04733 D22 3.14154 0.00000 -0.00011 -0.00002 -0.00013 3.14141 D23 -1.04720 0.00000 -0.00012 0.00000 -0.00011 -1.04732 D24 1.04710 0.00000 -0.00006 0.00004 -0.00002 1.04708 D25 -1.04722 0.00000 -0.00013 -0.00003 -0.00016 -1.04739 D26 1.04722 0.00000 -0.00014 -0.00001 -0.00014 1.04707 D27 3.14151 0.00000 -0.00008 0.00003 -0.00005 3.14147 D28 1.04726 0.00000 -0.00001 -0.00006 -0.00007 1.04719 D29 3.14155 0.00001 0.00007 -0.00003 0.00004 3.14158 D30 -1.04721 0.00000 0.00003 -0.00002 0.00001 -1.04720 D31 -1.04709 0.00000 -0.00004 -0.00003 -0.00007 -1.04716 D32 1.04720 0.00000 0.00004 0.00000 0.00004 1.04724 D33 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14154 D34 -3.14150 0.00000 -0.00003 -0.00006 -0.00010 3.14159 D35 -1.04721 0.00000 0.00005 -0.00003 0.00001 -1.04720 D36 1.04722 0.00000 0.00001 -0.00002 -0.00001 1.04721 Item Value Threshold Converged? Maximum Force 0.000032 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.000400 0.000006 NO RMS Displacement 0.000127 0.000004 NO Predicted change in Energy=-7.941285D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195145 0.073160 0.000002 2 6 0 0.308029 0.784678 -1.232442 3 1 0 -0.060596 1.810590 -1.222948 4 1 0 1.398123 0.779184 -1.222830 5 1 0 -0.060494 0.263368 -2.116112 6 6 0 0.307892 0.784781 1.232427 7 1 0 -0.060797 1.810663 1.222816 8 1 0 -0.060700 0.263583 2.116139 9 1 0 1.398004 0.779395 1.222951 10 6 0 -1.704571 0.073072 -0.000113 11 1 0 -2.057455 -0.442545 -0.893463 12 1 0 -2.057593 -0.442736 0.893078 13 1 0 -2.057595 1.104488 -0.000062 14 6 0 0.308177 -1.349871 0.000114 15 1 0 1.398291 -1.338706 0.000195 16 1 0 -0.060410 -1.854527 0.893373 17 1 0 -0.060233 -1.854676 -0.893125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509424 0.000000 3 H 2.128938 1.090170 0.000000 4 H 2.128918 1.090151 1.786522 0.000000 5 H 2.128908 1.090158 1.786515 1.786501 0.000000 6 C 1.509411 2.464869 2.686436 2.686433 3.408855 7 H 2.128905 2.686442 2.445764 3.028792 3.680021 8 H 2.128936 3.408885 3.680045 3.680044 4.232250 9 H 2.128965 2.686453 3.028746 2.445780 3.680060 10 C 1.509426 2.464868 2.686437 3.408862 2.686382 11 H 2.128951 2.686353 3.028634 3.679963 2.445615 12 H 2.128955 3.408893 3.680088 4.232273 3.679974 13 H 2.128933 2.686487 2.445820 3.680078 3.028788 14 C 1.509421 2.464852 3.408870 2.686346 2.686424 15 H 2.128944 2.686415 3.680013 2.445659 3.028770 16 H 2.128907 3.408848 4.232245 3.679955 3.680011 17 H 2.128950 2.686436 3.680076 3.028651 2.445773 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090162 1.786472 0.000000 9 H 1.090166 1.786509 1.786523 0.000000 10 C 2.464891 2.686404 2.686471 3.408921 0.000000 11 H 3.408901 3.679976 3.680129 4.232321 1.090167 12 H 2.686537 3.028816 2.445884 3.680160 1.090171 13 H 2.686405 2.445672 3.028698 3.680028 1.090158 14 C 2.464819 3.408829 2.686422 2.686416 2.464938 15 H 2.686365 3.679981 3.028730 2.445707 3.408939 16 H 2.686364 3.679966 2.445720 3.028719 2.686489 17 H 3.408844 4.232247 3.680039 3.680022 2.686546 11 12 13 14 15 11 H 0.000000 12 H 1.786541 0.000000 13 H 1.786471 1.786505 0.000000 14 C 2.686621 2.686475 3.408923 0.000000 15 H 3.680205 3.680101 4.232298 1.090172 0.000000 16 H 3.028971 2.445791 3.680047 1.090158 1.786519 17 H 2.446019 3.028786 3.680172 1.090151 1.786487 16 17 16 H 0.000000 17 H 1.786498 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 7 0 -0.000015 -0.000008 -0.000014 2 6 0 -0.164602 1.250574 0.829031 3 1 0 -0.880892 1.053421 1.626859 4 1 0 0.802036 1.522437 1.253447 5 1 0 -0.530428 2.053145 0.188331 6 6 0 0.506466 -1.120740 0.875062 7 1 0 -0.215073 -1.299527 1.672481 8 1 0 0.621825 -2.018465 0.267414 9 1 0 1.467880 -0.830518 1.299228 10 6 0 -1.331950 -0.388445 -0.594518 11 1 0 -1.688796 0.426948 -1.224008 12 1 0 -1.202337 -1.291770 -1.190905 13 1 0 -2.039156 -0.572997 0.214336 14 6 0 0.990105 0.258626 -1.109573 15 1 0 1.947774 0.538152 -0.670017 16 1 0 1.101723 -0.649784 -1.701839 17 1 0 0.615441 1.068934 -1.735239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175907 4.6174328 4.6173279 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 213.0904154952 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= 0.794084 -0.545350 -0.164098 -0.212357 Ang= -74.86 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273929 A.U. after 5 cycles NFock= 5 Conv=0.75D-08 -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 7 0.000007411 -0.000031031 -0.000012308 2 6 -0.000012399 0.000011407 0.000003618 3 1 0.000002499 -0.000004441 -0.000001802 4 1 0.000009583 0.000004522 -0.000001146 5 1 -0.000001908 -0.000003427 -0.000004240 6 6 -0.000010058 0.000021818 0.000008833 7 1 0.000002724 0.000003119 0.000001535 8 1 0.000001186 -0.000003640 0.000004102 9 1 -0.000001059 -0.000002669 -0.000004004 10 6 0.000000547 -0.000005456 0.000003290 11 1 0.000006390 -0.000007050 0.000003860 12 1 0.000004055 -0.000002638 -0.000002111 13 1 0.000001655 0.000006360 0.000001026 14 6 0.000006365 -0.000000137 0.000006768 15 1 -0.000006653 0.000007184 0.000000407 16 1 -0.000003234 0.000004400 0.000001413 17 1 -0.000007105 0.000001680 -0.000009242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031031 RMS 0.000007598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015919 RMS 0.000005082 Search for a local minimum. Step number 63 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -4.34D-07 DEPred=-7.94D-09 R= 5.47D+01 Trust test= 5.47D+01 RLast= 9.61D-04 DXMaxT set to 5.00D-02 ITU= 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 ITU= -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 ITU= 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00269 0.00713 0.01197 0.01407 0.04497 Eigenvalues --- 0.05086 0.05455 0.06097 0.06729 0.07210 Eigenvalues --- 0.07828 0.08335 0.09223 0.09852 0.13810 Eigenvalues --- 0.14491 0.16542 0.18023 0.19851 0.20679 Eigenvalues --- 0.22379 0.23861 0.26504 0.28917 0.31220 Eigenvalues --- 0.32425 0.34504 0.35333 0.36121 0.37630 Eigenvalues --- 0.38965 0.39264 0.41084 0.42513 0.44936 Eigenvalues --- 0.48974 0.50465 0.52441 0.54645 0.57139 Eigenvalues --- 0.62392 0.72867 0.84396 0.90882 1.07545 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.35539 0.09505 0.42311 -0.01141 0.13786 Iteration 1 RMS(Cart)= 0.00005088 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 2.85240 0.00001 -0.00001 0.00000 0.00000 2.85239 R2 2.85237 0.00001 0.00000 0.00001 0.00001 2.85238 R3 2.85240 -0.00001 -0.00002 0.00001 -0.00001 2.85239 R4 2.85239 -0.00002 -0.00002 0.00001 -0.00001 2.85238 R5 2.06012 -0.00001 -0.00001 0.00000 -0.00001 2.06011 R6 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R7 2.06010 0.00001 0.00000 0.00001 0.00001 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06011 0.00001 0.00000 0.00000 0.00000 2.06011 R10 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06011 R11 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R12 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06012 R13 2.06010 0.00001 0.00001 0.00001 0.00001 2.06011 R14 2.06013 -0.00001 -0.00001 0.00000 -0.00001 2.06012 R15 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R16 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 A1 1.91063 0.00000 -0.00001 0.00000 -0.00001 1.91063 A2 1.91062 0.00000 0.00001 0.00001 0.00002 1.91064 A3 1.91061 0.00000 0.00002 0.00000 0.00002 1.91062 A4 1.91066 0.00000 -0.00001 -0.00002 -0.00003 1.91063 A5 1.91058 0.00001 0.00003 0.00001 0.00004 1.91062 A6 1.91070 -0.00001 -0.00005 0.00000 -0.00005 1.91065 A7 1.90051 0.00000 0.00001 -0.00001 0.00001 1.90051 A8 1.90050 0.00000 0.00001 0.00000 0.00000 1.90050 A9 1.90048 0.00000 0.00002 0.00000 0.00001 1.90049 A10 1.92067 0.00000 -0.00001 -0.00001 -0.00002 1.92065 A11 1.92065 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92066 0.00000 -0.00003 0.00003 0.00000 1.92065 A13 1.90048 0.00001 0.00001 0.00000 0.00001 1.90050 A14 1.90053 0.00000 -0.00001 0.00001 0.00000 1.90053 A15 1.90057 -0.00001 -0.00005 0.00000 -0.00005 1.90052 A16 1.92059 0.00000 0.00005 -0.00001 0.00004 1.92062 A17 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A18 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92065 A19 1.90053 -0.00001 0.00000 -0.00001 -0.00001 1.90052 A20 1.90053 0.00000 -0.00001 -0.00001 -0.00002 1.90051 A21 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A22 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A23 1.92059 0.00001 0.00004 0.00001 0.00004 1.92063 A24 1.92064 0.00000 -0.00001 0.00002 0.00001 1.92064 A25 1.90052 -0.00001 0.00002 -0.00003 -0.00001 1.90051 A26 1.90048 -0.00001 0.00001 0.00000 0.00001 1.90049 A27 1.90055 -0.00001 -0.00001 -0.00001 -0.00002 1.90053 A28 1.92066 0.00001 -0.00002 0.00002 -0.00001 1.92065 A29 1.92062 0.00001 0.00001 0.00001 0.00003 1.92065 A30 1.92065 0.00001 -0.00001 0.00000 0.00000 1.92065 D1 -1.04720 0.00000 -0.00002 0.00000 -0.00002 -1.04722 D2 1.04722 0.00000 -0.00002 -0.00002 -0.00004 1.04718 D3 -3.14158 0.00000 -0.00004 0.00001 -0.00003 3.14157 D4 1.04722 0.00000 -0.00003 -0.00002 -0.00005 1.04717 D5 -3.14155 0.00000 -0.00003 -0.00004 -0.00007 3.14157 D6 -1.04716 0.00000 -0.00005 -0.00001 -0.00006 -1.04722 D7 -3.14151 0.00000 -0.00007 -0.00001 -0.00008 3.14159 D8 -1.04709 -0.00001 -0.00007 -0.00004 -0.00011 -1.04720 D9 1.04729 0.00000 -0.00009 -0.00001 -0.00010 1.04719 D10 1.04727 0.00000 -0.00009 0.00001 -0.00008 1.04719 D11 3.14158 0.00000 -0.00003 0.00000 -0.00003 3.14156 D12 -1.04714 0.00000 -0.00007 0.00000 -0.00007 -1.04721 D13 -1.04713 0.00000 -0.00009 0.00001 -0.00008 -1.04721 D14 1.04719 0.00000 -0.00003 0.00001 -0.00003 1.04716 D15 -3.14153 0.00000 -0.00008 0.00000 -0.00007 3.14158 D16 -3.14159 0.00000 -0.00005 0.00002 -0.00003 3.14156 D17 -1.04727 0.00001 0.00001 0.00001 0.00002 -1.04725 D18 1.04719 0.00000 -0.00003 0.00001 -0.00002 1.04717 D19 1.04701 0.00000 0.00003 0.00006 0.00009 1.04709 D20 3.14147 0.00000 0.00001 0.00003 0.00004 3.14151 D21 -1.04733 0.00000 -0.00001 0.00005 0.00004 -1.04729 D22 3.14141 0.00000 0.00002 0.00006 0.00007 3.14148 D23 -1.04732 0.00000 0.00000 0.00003 0.00003 -1.04729 D24 1.04708 0.00000 -0.00002 0.00005 0.00002 1.04710 D25 -1.04739 0.00000 0.00002 0.00006 0.00008 -1.04731 D26 1.04707 0.00000 0.00001 0.00003 0.00004 1.04711 D27 3.14147 0.00000 -0.00002 0.00005 0.00003 3.14150 D28 1.04719 0.00000 0.00004 -0.00004 -0.00001 1.04718 D29 3.14158 0.00000 0.00003 -0.00004 -0.00001 3.14157 D30 -1.04720 0.00000 0.00002 -0.00004 -0.00002 -1.04722 D31 -1.04716 0.00000 0.00002 -0.00005 -0.00004 -1.04720 D32 1.04724 0.00000 0.00001 -0.00005 -0.00005 1.04719 D33 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D34 3.14159 0.00000 0.00004 -0.00004 0.00000 3.14159 D35 -1.04720 0.00000 0.00002 -0.00003 -0.00001 -1.04721 D36 1.04721 0.00000 0.00001 -0.00003 -0.00002 1.04719 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.539912D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195129 0.073164 -0.000002 2 6 0 0.308043 0.784696 -1.232437 3 1 0 -0.060623 1.810588 -1.222963 4 1 0 1.398148 0.779272 -1.222788 5 1 0 -0.060417 0.263365 -2.116127 6 6 0 0.307877 0.784805 1.232431 7 1 0 -0.060769 1.810704 1.222785 8 1 0 -0.060735 0.263614 2.116138 9 1 0 1.397987 0.779361 1.222957 10 6 0 -1.704549 0.073052 -0.000099 11 1 0 -2.057428 -0.442637 -0.893406 12 1 0 -2.057534 -0.442734 0.893114 13 1 0 -2.057587 1.104469 -0.000071 14 6 0 0.308145 -1.349881 0.000095 15 1 0 1.398254 -1.338738 0.000160 16 1 0 -0.060435 -1.854537 0.893361 17 1 0 -0.060321 -1.854663 -0.893147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509422 0.000000 3 H 2.128936 1.090164 0.000000 4 H 2.128925 1.090161 1.786511 0.000000 5 H 2.128921 1.090164 1.786516 1.786513 0.000000 6 C 1.509417 2.464867 2.686444 2.686413 3.408867 7 H 2.128922 2.686415 2.445748 3.028715 3.680026 8 H 2.128940 3.408882 3.680044 3.680037 4.232265 9 H 2.128935 2.686441 3.028778 2.445745 3.680038 10 C 1.509420 2.464877 2.686433 3.408877 2.686440 11 H 2.128939 2.686400 3.028674 3.680022 2.445718 12 H 2.128934 3.408886 3.680067 4.232266 3.680024 13 H 2.128930 2.686482 2.445800 3.680067 3.028834 14 C 1.509417 2.464863 3.408874 2.686418 2.686409 15 H 2.128928 2.686415 3.680027 2.445724 3.028716 16 H 2.128913 3.408863 4.232253 3.680014 3.680017 17 H 2.128942 2.686452 3.680059 3.028763 2.445755 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090163 1.786496 0.000000 9 H 1.090165 1.786516 1.786516 0.000000 10 C 2.464869 2.686427 2.686428 3.408881 0.000000 11 H 3.408881 3.680009 3.680073 4.232278 1.090164 12 H 2.686477 3.028818 2.445797 3.680073 1.090167 13 H 2.686385 2.445696 3.028663 3.680012 1.090163 14 C 2.464860 3.408866 2.686462 2.686414 2.464889 15 H 2.686420 3.680019 3.028786 2.445726 3.408891 16 H 2.686401 3.680015 2.445761 3.028704 2.686444 17 H 3.408877 4.232267 3.680067 3.680033 2.686467 11 12 13 14 15 11 H 0.000000 12 H 1.786520 0.000000 13 H 1.786501 1.786510 0.000000 14 C 2.686517 2.686417 3.408889 0.000000 15 H 3.680108 3.680035 4.232269 1.090166 0.000000 16 H 3.028858 2.445729 3.680021 1.090162 1.786514 17 H 2.445865 3.028718 3.680098 1.090162 1.786510 16 17 16 H 0.000000 17 H 1.786508 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 7 0 -0.000004 0.000001 -0.000007 2 6 0 0.388111 1.211270 0.812735 3 1 0 -0.336480 1.344086 1.616342 4 1 0 1.383085 1.052895 1.229141 5 1 0 0.389996 2.086549 0.162857 6 6 0 -0.006729 -1.220605 0.887920 7 1 0 -0.728243 -1.068928 1.690959 8 1 0 -0.288010 -2.089059 0.291996 9 1 0 0.991320 -1.360117 1.303726 10 6 0 -1.376952 0.205527 -0.583208 11 1 0 -1.361439 1.088679 -1.222159 12 1 0 -1.647536 -0.673947 -1.167822 13 1 0 -2.087857 0.346031 0.231243 14 6 0 0.995576 -0.196189 -1.117446 15 1 0 1.985844 -0.343623 -0.686058 16 1 0 0.706561 -1.072594 -1.697822 17 1 0 0.992748 0.689999 -1.752361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174964 4.6174537 4.6174322 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 213.0905693384 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= 0.976207 0.006136 -0.003666 0.216723 Ang= 25.05 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272930 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -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 7 -0.000000873 -0.000000067 0.000008703 2 6 -0.000003790 0.000007304 -0.000006417 3 1 -0.000001429 -0.000004043 0.000003374 4 1 0.000002144 -0.000000867 -0.000000416 5 1 0.000000236 0.000001097 -0.000002280 6 6 0.000001998 -0.000001144 -0.000001044 7 1 0.000001260 0.000004044 0.000000861 8 1 -0.000001789 -0.000003969 -0.000000588 9 1 0.000000299 -0.000001430 -0.000001466 10 6 -0.000002946 -0.000000179 -0.000000657 11 1 0.000002037 -0.000000215 0.000001105 12 1 0.000002157 0.000000171 -0.000000934 13 1 0.000001256 0.000000599 -0.000000506 14 6 0.000000718 -0.000004259 0.000005058 15 1 -0.000001532 0.000001098 -0.000000418 16 1 -0.000001363 0.000002387 -0.000000423 17 1 0.000001616 -0.000000528 -0.000003951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008703 RMS 0.000002702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006432 RMS 0.000002138 Search for a local minimum. Step number 64 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DE= 9.99D-07 DEPred=-2.54D-09 R=-3.93D+02 Trust test=-3.93D+02 RLast= 3.43D-04 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 ITU= 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 ITU= 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 ITU= 1 1 1 0 Eigenvalues --- 0.00000 0.00169 0.00621 0.01078 0.01916 Eigenvalues --- 0.03365 0.03714 0.04429 0.04747 0.05941 Eigenvalues --- 0.06134 0.06415 0.07831 0.09913 0.10928 Eigenvalues --- 0.12052 0.12885 0.15313 0.17251 0.19770 Eigenvalues --- 0.20237 0.22562 0.24218 0.26683 0.28068 Eigenvalues --- 0.29079 0.33631 0.34234 0.34770 0.36003 Eigenvalues --- 0.37109 0.37664 0.39843 0.40328 0.44760 Eigenvalues --- 0.46499 0.49034 0.53242 0.60820 0.61699 Eigenvalues --- 0.67327 0.73049 0.85987 0.86527 1.12746 Eigenvalue 1 is 1.08D-10 Eigenvector: D5 D2 D8 D6 D3 1 0.29983 0.29672 0.28697 0.24126 0.23814 D9 D16 D18 D4 D1 1 0.22839 0.21221 0.20882 0.20001 0.19690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 62 61 60 RFO step: Lambda=-4.82999130D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85891 -0.02149 0.04875 0.11262 0.00121 Iteration 1 RMS(Cart)= 0.00018547 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85239 0.00001 0.00000 -0.00003 -0.00003 2.85236 R2 2.85238 0.00000 0.00000 -0.00004 -0.00004 2.85234 R3 2.85239 0.00000 -0.00001 0.00002 0.00001 2.85240 R4 2.85238 0.00000 0.00000 -0.00004 -0.00004 2.85235 R5 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R6 2.06011 0.00000 0.00000 0.00004 0.00004 2.06015 R7 2.06011 0.00000 0.00000 0.00003 0.00002 2.06014 R8 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R9 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 R10 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 R11 2.06011 0.00000 0.00000 0.00004 0.00003 2.06014 R12 2.06012 0.00000 0.00000 0.00003 0.00003 2.06014 R13 2.06011 0.00000 0.00000 0.00002 0.00002 2.06013 R14 2.06012 0.00000 0.00000 0.00002 0.00002 2.06013 R15 2.06011 0.00000 0.00000 0.00003 0.00003 2.06013 R16 2.06011 0.00000 0.00000 0.00003 0.00003 2.06014 A1 1.91063 0.00000 0.00000 0.00001 0.00000 1.91063 A2 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A3 1.91062 0.00000 0.00000 0.00009 0.00009 1.91071 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91062 0.00000 0.00000 0.00000 0.00000 1.91062 A6 1.91065 0.00000 0.00000 -0.00006 -0.00007 1.91059 A7 1.90051 -0.00001 0.00000 0.00004 0.00004 1.90055 A8 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A9 1.90049 0.00000 0.00000 0.00007 0.00007 1.90056 A10 1.92065 0.00000 0.00000 0.00005 0.00006 1.92071 A11 1.92066 0.00000 0.00000 -0.00011 -0.00011 1.92055 A12 1.92065 0.00000 -0.00001 -0.00005 -0.00006 1.92060 A13 1.90050 0.00000 0.00000 0.00006 0.00006 1.90056 A14 1.90053 -0.00001 0.00000 0.00001 0.00001 1.90053 A15 1.90052 0.00000 -0.00001 0.00002 0.00001 1.90053 A16 1.92062 0.00000 0.00001 -0.00003 -0.00003 1.92060 A17 1.92065 0.00000 0.00000 -0.00002 -0.00002 1.92063 A18 1.92065 0.00000 0.00000 -0.00003 -0.00003 1.92062 A19 1.90052 0.00000 0.00000 0.00011 0.00011 1.90063 A20 1.90051 0.00000 0.00000 0.00003 0.00003 1.90054 A21 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A22 1.92066 0.00000 0.00000 -0.00005 -0.00005 1.92061 A23 1.92063 0.00000 0.00000 -0.00006 -0.00006 1.92057 A24 1.92064 0.00000 0.00000 0.00000 -0.00001 1.92063 A25 1.90051 0.00000 0.00001 0.00005 0.00005 1.90056 A26 1.90049 0.00000 0.00000 -0.00003 -0.00003 1.90046 A27 1.90053 0.00000 0.00000 -0.00002 -0.00001 1.90052 A28 1.92065 0.00000 -0.00001 0.00011 0.00010 1.92075 A29 1.92065 0.00000 0.00000 -0.00007 -0.00007 1.92058 A30 1.92065 0.00000 0.00000 -0.00004 -0.00004 1.92061 D1 -1.04722 0.00000 0.00001 0.00024 0.00026 -1.04696 D2 1.04718 0.00000 0.00002 0.00033 0.00035 1.04753 D3 3.14157 0.00000 0.00001 0.00031 0.00032 -3.14130 D4 1.04717 0.00000 0.00002 0.00023 0.00024 1.04742 D5 3.14157 0.00000 0.00002 0.00031 0.00034 -3.14128 D6 -1.04722 0.00000 0.00002 0.00029 0.00031 -1.04692 D7 3.14159 0.00000 0.00001 0.00019 0.00020 -3.14139 D8 -1.04720 0.00000 0.00002 0.00028 0.00030 -1.04690 D9 1.04719 0.00000 0.00001 0.00025 0.00027 1.04746 D10 1.04719 0.00000 0.00000 0.00017 0.00016 1.04735 D11 3.14156 0.00000 0.00000 0.00017 0.00017 -3.14146 D12 -1.04721 0.00000 0.00000 0.00014 0.00014 -1.04707 D13 -1.04721 0.00000 -0.00001 0.00019 0.00019 -1.04702 D14 1.04716 0.00000 0.00000 0.00019 0.00019 1.04736 D15 3.14158 0.00000 0.00000 0.00017 0.00017 -3.14144 D16 3.14156 0.00000 0.00000 0.00028 0.00027 -3.14135 D17 -1.04725 0.00000 0.00000 0.00028 0.00028 -1.04697 D18 1.04717 0.00000 0.00000 0.00025 0.00025 1.04742 D19 1.04709 0.00000 0.00001 0.00031 0.00032 1.04741 D20 3.14151 0.00000 0.00000 0.00034 0.00034 -3.14134 D21 -1.04729 0.00000 0.00000 0.00034 0.00034 -1.04695 D22 3.14148 0.00000 0.00000 0.00031 0.00031 -3.14139 D23 -1.04729 0.00000 0.00000 0.00033 0.00033 -1.04696 D24 1.04710 0.00000 0.00000 0.00033 0.00033 1.04743 D25 -1.04731 0.00000 0.00001 0.00026 0.00026 -1.04704 D26 1.04711 0.00000 0.00000 0.00028 0.00029 1.04740 D27 3.14150 0.00000 0.00000 0.00029 0.00029 -3.14140 D28 1.04718 0.00000 0.00002 0.00003 0.00005 1.04723 D29 3.14157 0.00000 0.00001 0.00017 0.00018 -3.14143 D30 -1.04722 0.00000 0.00001 0.00010 0.00011 -1.04711 D31 -1.04720 0.00000 0.00002 -0.00003 -0.00001 -1.04720 D32 1.04719 0.00000 0.00002 0.00011 0.00013 1.04732 D33 3.14159 0.00000 0.00002 0.00004 0.00005 -3.14155 D34 3.14159 0.00000 0.00002 0.00002 0.00004 -3.14156 D35 -1.04721 0.00000 0.00002 0.00016 0.00017 -1.04704 D36 1.04719 0.00000 0.00001 0.00008 0.00010 1.04728 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000681 0.000006 NO RMS Displacement 0.000185 0.000004 NO Predicted change in Energy=-9.812253D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195078 0.073167 -0.000011 2 6 0 0.308050 0.784747 -1.232414 3 1 0 -0.060440 1.810710 -1.222826 4 1 0 1.398178 0.779074 -1.222940 5 1 0 -0.060615 0.263648 -2.116172 6 6 0 0.307871 0.784798 1.232423 7 1 0 -0.060946 1.810648 1.222940 8 1 0 -0.060574 0.263459 2.116132 9 1 0 1.397998 0.779554 1.222894 10 6 0 -1.704503 0.072999 -0.000130 11 1 0 -2.057468 -0.442955 -0.893272 12 1 0 -2.057521 -0.442519 0.893241 13 1 0 -2.057564 1.104420 -0.000432 14 6 0 0.308148 -1.349873 0.000135 15 1 0 1.398266 -1.338822 0.000255 16 1 0 -0.060625 -1.854521 0.893343 17 1 0 -0.060250 -1.854635 -0.893166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509405 0.000000 3 H 2.128957 1.090172 0.000000 4 H 2.128926 1.090183 1.786572 0.000000 5 H 2.128967 1.090177 1.786467 1.786506 0.000000 6 C 1.509394 2.464837 2.686335 2.686561 3.408880 7 H 2.128953 2.686521 2.445766 3.029112 3.680064 8 H 2.128935 3.408870 3.680031 3.680112 4.232304 9 H 2.128936 2.686364 3.028510 2.445834 3.680091 10 C 1.509424 2.464849 2.686553 3.408876 2.686326 11 H 2.129035 2.686624 3.029147 3.680152 2.445852 12 H 2.128972 3.408889 3.680097 4.232300 3.680064 13 H 2.128928 2.686280 2.445730 3.680017 3.028375 14 C 1.509397 2.464910 3.408926 2.686354 2.686669 15 H 2.128957 2.686557 3.680122 2.445749 3.029110 16 H 2.128883 3.408886 4.232268 3.680025 3.680193 17 H 2.128925 2.686461 3.680139 3.028562 2.445989 6 7 8 9 10 6 C 0.000000 7 H 1.090176 0.000000 8 H 1.090178 1.786501 0.000000 9 H 1.090181 1.786525 1.786522 0.000000 10 C 2.464851 2.686373 2.686511 3.408888 0.000000 11 H 3.408927 3.680106 3.680098 4.232367 1.090182 12 H 2.686341 3.028494 2.445744 3.680046 1.090180 13 H 2.686516 2.445788 3.029030 3.680077 1.090174 14 C 2.464824 3.408868 2.686307 2.686517 2.464818 15 H 2.686440 3.680138 3.028606 2.445886 3.408873 16 H 2.686404 3.679959 2.445619 3.028949 2.686255 17 H 3.408848 4.232281 3.679973 3.680101 2.686420 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 H 1.786486 1.786525 0.000000 14 C 2.686412 2.686506 3.408833 0.000000 15 H 3.680090 3.680115 4.232279 1.090175 0.000000 16 H 3.028514 2.445678 3.679936 1.090176 1.786593 17 H 2.445755 3.028929 3.679978 1.090177 1.786487 16 17 16 H 0.000000 17 H 1.786509 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 7 0 0.000012 -0.000019 -0.000024 2 6 0 1.374875 0.167922 -0.599901 3 1 0 2.097629 0.300402 0.205425 4 1 0 1.618924 -0.723420 -1.178218 5 1 0 1.372647 1.044660 -1.247829 6 6 0 -0.011433 -1.211200 0.900631 7 1 0 0.721882 -1.067764 1.694456 8 1 0 -1.007881 -1.323632 1.328345 9 1 0 0.243644 -2.091975 0.310999 10 6 0 -0.351583 1.228152 0.803927 11 1 0 -0.340793 2.096556 0.144947 12 1 0 -1.345254 1.096843 1.232726 13 1 0 0.384657 1.352752 1.598222 14 6 0 -1.011867 -0.184884 -1.104653 15 1 0 -0.749290 -1.073625 -1.678827 16 1 0 -2.000491 -0.305001 -0.661169 17 1 0 -0.995702 0.694397 -1.748928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175892 4.6174994 4.6173882 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 213.0907453960 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= 0.708316 -0.000537 -0.568000 0.419124 Ang= -89.80 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273070 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -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 7 -0.000020222 0.000013687 -0.000008372 2 6 0.000011779 -0.000003447 -0.000025061 3 1 0.000007283 -0.000005196 0.000008900 4 1 -0.000013669 0.000006199 0.000004160 5 1 0.000001132 -0.000003993 0.000011388 6 6 0.000009209 0.000004379 0.000024320 7 1 0.000000952 -0.000003691 -0.000004426 8 1 0.000001814 -0.000000227 -0.000009627 9 1 -0.000009089 -0.000001485 -0.000004120 10 6 -0.000031626 0.000009953 0.000002990 11 1 0.000017817 0.000002010 0.000005810 12 1 0.000009544 0.000003778 -0.000007853 13 1 0.000007853 -0.000006941 0.000004513 14 6 0.000007126 -0.000021403 -0.000012374 15 1 -0.000008810 0.000004318 0.000008966 16 1 0.000010618 0.000001312 -0.000004835 17 1 -0.000001712 0.000000747 0.000005618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031626 RMS 0.000010566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019902 RMS 0.000005979 Search for a local minimum. Step number 65 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 DE= -1.40D-07 DEPred=-9.81D-10 R= 1.43D+02 Trust test= 1.43D+02 RLast= 1.50D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 ITU= -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 ITU= -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 ITU= -1 1 1 1 0 Eigenvalues --- 0.00000 0.00411 0.00635 0.00888 0.02086 Eigenvalues --- 0.03278 0.04288 0.04641 0.05450 0.06020 Eigenvalues --- 0.06950 0.07257 0.07924 0.08754 0.11018 Eigenvalues --- 0.11646 0.13105 0.16483 0.17625 0.20010 Eigenvalues --- 0.20926 0.21805 0.23569 0.24959 0.25669 Eigenvalues --- 0.29591 0.31775 0.32109 0.34011 0.35394 Eigenvalues --- 0.36098 0.36976 0.37928 0.39008 0.40224 Eigenvalues --- 0.43062 0.45559 0.52540 0.54336 0.58736 Eigenvalues --- 0.60407 0.65883 0.73222 0.79481 0.84927 Eigenvalue 1 is 1.89D-07 Eigenvector: D8 D5 D2 D12 D9 1 0.30673 0.30599 0.25496 0.23070 0.22119 D6 D10 D15 D33 D13 1 0.22044 0.20863 0.20848 0.19131 0.18642 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 62 61 RFO step: Lambda=-6.23059527D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.03124 -0.02746 0.06966 0.10412 0.82243 Iteration 1 RMS(Cart)= 0.00059933 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85236 0.00000 0.00002 0.00023 0.00024 2.85261 R2 2.85234 0.00001 0.00004 0.00040 0.00044 2.85278 R3 2.85240 0.00000 -0.00004 -0.00026 -0.00030 2.85210 R4 2.85235 0.00002 0.00003 -0.00001 0.00001 2.85236 R5 2.06013 -0.00001 -0.00003 0.00022 0.00019 2.06032 R6 2.06015 -0.00001 -0.00005 0.00007 0.00002 2.06017 R7 2.06014 -0.00001 -0.00004 -0.00011 -0.00015 2.05999 R8 2.06013 0.00000 -0.00003 -0.00020 -0.00023 2.05990 R9 2.06014 -0.00001 -0.00004 0.00024 0.00021 2.06035 R10 2.06014 -0.00001 -0.00005 0.00015 0.00010 2.06024 R11 2.06014 -0.00001 -0.00005 -0.00011 -0.00016 2.05999 R12 2.06014 -0.00001 -0.00004 0.00006 0.00002 2.06016 R13 2.06013 -0.00001 -0.00003 0.00010 0.00007 2.06020 R14 2.06013 -0.00001 -0.00003 -0.00026 -0.00029 2.05984 R15 2.06013 -0.00001 -0.00004 -0.00030 -0.00034 2.05980 R16 2.06014 0.00000 -0.00003 0.00008 0.00005 2.06019 A1 1.91063 0.00000 -0.00001 -0.00012 -0.00013 1.91050 A2 1.91062 0.00000 0.00003 0.00000 0.00002 1.91064 A3 1.91071 -0.00001 -0.00008 -0.00007 -0.00015 1.91056 A4 1.91063 0.00000 0.00002 0.00026 0.00028 1.91091 A5 1.91062 0.00000 0.00000 -0.00012 -0.00012 1.91051 A6 1.91059 0.00001 0.00005 0.00005 0.00009 1.91068 A7 1.90055 -0.00001 -0.00003 -0.00022 -0.00025 1.90030 A8 1.90050 0.00000 0.00001 0.00019 0.00021 1.90071 A9 1.90056 -0.00001 -0.00006 0.00014 0.00008 1.90064 A10 1.92071 0.00000 -0.00004 0.00067 0.00062 1.92133 A11 1.92055 0.00001 0.00010 -0.00026 -0.00016 1.92039 A12 1.92060 0.00001 0.00002 -0.00051 -0.00049 1.92010 A13 1.90056 0.00000 -0.00004 -0.00029 -0.00034 1.90022 A14 1.90053 0.00000 -0.00002 0.00024 0.00022 1.90076 A15 1.90053 0.00000 -0.00003 -0.00038 -0.00041 1.90012 A16 1.92060 0.00001 0.00005 -0.00024 -0.00019 1.92040 A17 1.92063 0.00000 0.00001 0.00026 0.00026 1.92089 A18 1.92062 0.00000 0.00003 0.00041 0.00044 1.92107 A19 1.90063 -0.00002 -0.00010 -0.00039 -0.00049 1.90014 A20 1.90054 -0.00001 -0.00003 -0.00008 -0.00011 1.90043 A21 1.90049 0.00000 0.00002 -0.00024 -0.00022 1.90027 A22 1.92061 0.00001 0.00005 0.00018 0.00023 1.92084 A23 1.92057 0.00001 0.00007 0.00010 0.00016 1.92073 A24 1.92063 0.00000 -0.00001 0.00042 0.00041 1.92105 A25 1.90056 -0.00001 -0.00001 -0.00041 -0.00042 1.90014 A26 1.90046 0.00001 0.00004 0.00007 0.00011 1.90056 A27 1.90052 0.00000 0.00002 -0.00005 -0.00003 1.90048 A28 1.92075 0.00000 -0.00013 0.00023 0.00010 1.92085 A29 1.92058 0.00001 0.00006 -0.00006 0.00000 1.92058 A30 1.92061 0.00000 0.00002 0.00022 0.00024 1.92085 D1 -1.04696 0.00000 -0.00021 0.00056 0.00035 -1.04662 D2 1.04753 0.00000 -0.00028 0.00135 0.00107 1.04860 D3 -3.14130 0.00000 -0.00028 0.00093 0.00064 -3.14065 D4 1.04742 0.00000 -0.00018 0.00081 0.00062 1.04804 D5 -3.14128 0.00000 -0.00025 0.00160 0.00135 -3.13993 D6 -1.04692 0.00000 -0.00025 0.00117 0.00092 -1.04600 D7 -3.14139 0.00000 -0.00016 0.00082 0.00066 -3.14073 D8 -1.04690 0.00000 -0.00022 0.00161 0.00139 -1.04551 D9 1.04746 0.00000 -0.00023 0.00119 0.00096 1.04842 D10 1.04735 0.00000 -0.00020 0.00122 0.00102 1.04837 D11 -3.14146 0.00000 -0.00018 0.00090 0.00072 -3.14074 D12 -1.04707 0.00000 -0.00017 0.00131 0.00114 -1.04592 D13 -1.04702 0.00000 -0.00024 0.00114 0.00090 -1.04612 D14 1.04736 0.00000 -0.00022 0.00082 0.00060 1.04795 D15 -3.14144 0.00000 -0.00021 0.00123 0.00102 -3.14041 D16 -3.14135 0.00000 -0.00031 0.00100 0.00068 -3.14067 D17 -1.04697 0.00000 -0.00029 0.00068 0.00038 -1.04659 D18 1.04742 0.00000 -0.00028 0.00109 0.00081 1.04823 D19 1.04741 0.00000 -0.00031 -0.00037 -0.00068 1.04673 D20 -3.14134 0.00000 -0.00034 -0.00043 -0.00076 3.14109 D21 -1.04695 0.00000 -0.00035 -0.00011 -0.00046 -1.04741 D22 -3.14139 0.00000 -0.00030 -0.00035 -0.00065 3.14114 D23 -1.04696 0.00000 -0.00032 -0.00041 -0.00073 -1.04769 D24 1.04743 0.00000 -0.00034 -0.00009 -0.00043 1.04700 D25 -1.04704 0.00000 -0.00026 -0.00031 -0.00057 -1.04761 D26 1.04740 0.00000 -0.00028 -0.00037 -0.00065 1.04675 D27 -3.14140 0.00000 -0.00029 -0.00005 -0.00035 3.14144 D28 1.04723 0.00000 0.00007 0.00027 0.00034 1.04757 D29 -3.14143 0.00000 -0.00007 0.00035 0.00027 -3.14116 D30 -1.04711 0.00000 -0.00001 0.00062 0.00061 -1.04650 D31 -1.04720 0.00000 0.00013 0.00053 0.00066 -1.04654 D32 1.04732 0.00000 -0.00001 0.00060 0.00059 1.04791 D33 -3.14155 0.00000 0.00005 0.00088 0.00093 -3.14062 D34 -3.14156 0.00000 0.00008 0.00026 0.00034 -3.14122 D35 -1.04704 0.00000 -0.00006 0.00033 0.00027 -1.04677 D36 1.04728 0.00000 0.00000 0.00060 0.00060 1.04789 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002412 0.000006 NO RMS Displacement 0.000599 0.000004 NO Predicted change in Energy=-1.705225D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195329 0.073128 0.000126 2 6 0 0.308051 0.784596 -1.232398 3 1 0 -0.060047 1.810805 -1.222440 4 1 0 1.398189 0.777798 -1.223651 5 1 0 -0.061205 0.264035 -2.116130 6 6 0 0.307945 0.784912 1.232623 7 1 0 -0.061594 1.810372 1.223224 8 1 0 -0.059906 0.263475 2.116657 9 1 0 1.398118 0.780184 1.222060 10 6 0 -1.704594 0.072988 -0.000191 11 1 0 -2.056916 -0.442512 -0.893746 12 1 0 -2.057626 -0.443115 0.892851 13 1 0 -2.057421 1.104526 -0.000198 14 6 0 0.308006 -1.349881 0.000359 15 1 0 1.397966 -1.338287 0.000968 16 1 0 -0.060955 -1.854637 0.893210 17 1 0 -0.059754 -1.854488 -0.893323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509534 0.000000 3 H 2.128964 1.090275 0.000000 4 H 2.129199 1.090194 1.787053 0.000000 5 H 2.129078 1.090099 1.786388 1.786142 0.000000 6 C 1.509626 2.465021 2.686114 2.687371 3.409066 7 H 2.128819 2.686808 2.445665 3.030573 3.680006 8 H 2.129384 3.409272 3.680190 3.680792 4.232787 9 H 2.128879 2.685634 3.027211 2.445712 3.679612 10 C 1.509265 2.464846 2.686714 3.408940 2.685968 11 H 2.128473 2.685806 3.028689 3.679095 2.444646 12 H 2.128758 3.408869 3.680343 4.232359 3.679636 13 H 2.128654 2.686286 2.445855 3.680330 3.027948 14 C 1.509404 2.464890 3.408905 2.685836 2.687111 15 H 2.128540 2.686213 3.679580 2.444894 3.029640 16 H 2.128834 3.408801 4.232191 3.679662 3.680339 17 H 2.128928 2.686079 3.680039 3.027151 2.446098 6 7 8 9 10 6 C 0.000000 7 H 1.090053 0.000000 8 H 1.090288 1.786369 0.000000 9 H 1.090234 1.786631 1.786932 0.000000 10 C 2.465153 2.686018 2.687439 3.408936 0.000000 11 H 3.408898 3.679451 3.680896 4.231889 1.090097 12 H 2.686898 3.028446 2.447009 3.680626 1.090191 13 H 2.686440 2.445057 3.029606 3.679656 1.090210 14 C 2.464917 3.408695 2.686446 2.686647 2.464775 15 H 2.685720 3.679440 3.027733 2.445196 3.408457 16 H 2.686729 3.679837 2.446063 3.029740 2.686160 17 H 3.409000 4.232136 3.680455 3.679910 2.686699 11 12 13 14 15 11 H 0.000000 12 H 1.786597 0.000000 13 H 1.786548 1.786821 0.000000 14 C 2.686187 2.686072 3.408718 0.000000 15 H 3.679557 3.679389 4.231671 1.090022 0.000000 16 H 3.028394 2.445218 3.679770 1.089997 1.786382 17 H 2.445881 3.028842 3.680232 1.090204 1.786384 16 17 16 H 0.000000 17 H 1.786533 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 7 0 0.000012 0.000139 0.000113 2 6 0 0.842691 -1.241578 -0.163357 3 1 0 0.862722 -1.781531 0.783612 4 1 0 0.403673 -1.866442 -0.941387 5 1 0 1.853356 -0.947591 -0.446985 6 6 0 -1.403256 -0.392584 0.394545 7 1 0 -1.364933 -0.937815 1.337662 8 1 0 -2.003713 0.510206 0.509223 9 1 0 -1.824931 -1.025647 -0.386501 10 6 0 0.598163 0.876355 1.073586 11 1 0 1.610494 1.153393 0.779057 12 1 0 -0.016978 1.769707 1.183309 13 1 0 0.620618 0.320171 2.010983 14 6 0 -0.037748 0.757830 -1.304793 15 1 0 -0.471373 0.116697 -2.072299 16 1 0 -0.647695 1.651994 -1.176231 17 1 0 0.979576 1.035751 -1.581120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177641 4.6173252 4.6170609 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 213.0893655227 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= 0.811469 -0.080694 0.198847 0.543568 Ang= -71.52 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274195 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -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 7 0.000125001 0.000017535 0.000025639 2 6 -0.000047233 0.000049389 0.000027754 3 1 0.000078485 -0.000059640 0.000006992 4 1 -0.000026771 0.000054087 0.000053178 5 1 -0.000041858 -0.000047071 -0.000023404 6 6 -0.000017750 -0.000104808 -0.000053157 7 1 0.000004210 0.000083954 -0.000000031 8 1 0.000040435 0.000001960 -0.000082739 9 1 -0.000055063 0.000010133 0.000048284 10 6 0.000019651 0.000053356 0.000020164 11 1 -0.000055655 -0.000021377 -0.000017923 12 1 -0.000019798 0.000031513 -0.000015692 13 1 -0.000036472 -0.000044070 0.000018283 14 6 -0.000028245 0.000062040 -0.000130504 15 1 0.000095936 -0.000037382 0.000009123 16 1 -0.000033802 -0.000050472 0.000084151 17 1 -0.000001074 0.000000854 0.000029883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130504 RMS 0.000051393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103698 RMS 0.000037087 Search for a local minimum. Step number 66 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 DE= -1.12D-06 DEPred=-1.71D-08 R= 6.60D+01 TightC=F SS= 1.41D+00 RLast= 4.84D-03 DXNew= 8.4090D-02 1.4531D-02 Trust test= 6.60D+01 RLast= 4.84D-03 DXMaxT set to 5.00D-02 ITU= 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 ITU= 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 ITU= 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 ITU= 0 -1 1 1 1 0 Eigenvalues --- 0.00000 0.00402 0.00615 0.00997 0.01726 Eigenvalues --- 0.02912 0.04292 0.04740 0.05366 0.05985 Eigenvalues --- 0.06701 0.07279 0.07470 0.08306 0.09197 Eigenvalues --- 0.11513 0.13645 0.16796 0.17883 0.19952 Eigenvalues --- 0.20402 0.22202 0.23436 0.24650 0.25397 Eigenvalues --- 0.27670 0.29882 0.32101 0.33294 0.34969 Eigenvalues --- 0.35657 0.37017 0.37706 0.38078 0.40102 Eigenvalues --- 0.41307 0.45070 0.52056 0.53648 0.58855 Eigenvalues --- 0.60956 0.65627 0.71153 0.79324 0.84336 Eigenvalue 1 is 5.81D-07 Eigenvector: D9 D3 D7 D1 D6 1 -0.24975 -0.24432 -0.24141 -0.23597 -0.22294 D4 D8 R4 D2 D22 1 -0.21459 -0.18368 -0.18107 -0.17825 -0.17256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 62 RFO step: Lambda=-2.59017605D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00535 -0.12949 0.83635 0.08440 0.20339 Iteration 1 RMS(Cart)= 0.00064310 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85261 -0.00007 -0.00021 0.00003 -0.00017 2.85243 R2 2.85278 -0.00009 -0.00041 0.00005 -0.00035 2.85243 R3 2.85210 0.00009 0.00028 0.00005 0.00033 2.85243 R4 2.85236 0.00003 0.00003 0.00008 0.00010 2.85247 R5 2.06032 -0.00008 -0.00021 -0.00003 -0.00024 2.06008 R6 2.06017 -0.00003 -0.00007 -0.00002 -0.00009 2.06008 R7 2.05999 0.00006 0.00011 -0.00001 0.00011 2.06009 R8 2.05990 0.00008 0.00021 -0.00001 0.00020 2.06010 R9 2.06035 -0.00008 -0.00024 -0.00003 -0.00027 2.06008 R10 2.06024 -0.00006 -0.00014 -0.00002 -0.00016 2.06009 R11 2.05999 0.00004 0.00012 -0.00002 0.00010 2.06009 R12 2.06016 -0.00002 -0.00005 -0.00002 -0.00008 2.06009 R13 2.06020 -0.00003 -0.00009 -0.00003 -0.00012 2.06008 R14 2.05984 0.00010 0.00027 -0.00001 0.00026 2.06010 R15 2.05980 0.00010 0.00030 0.00000 0.00030 2.06010 R16 2.06019 -0.00002 -0.00008 -0.00001 -0.00009 2.06009 A1 1.91050 0.00000 0.00012 0.00001 0.00013 1.91063 A2 1.91064 0.00001 0.00000 -0.00001 0.00000 1.91064 A3 1.91056 0.00000 0.00005 0.00002 0.00007 1.91063 A4 1.91091 -0.00002 -0.00027 0.00000 -0.00027 1.91064 A5 1.91051 0.00001 0.00012 -0.00002 0.00010 1.91061 A6 1.91068 0.00000 -0.00002 -0.00001 -0.00003 1.91065 A7 1.90030 0.00003 0.00019 -0.00003 0.00016 1.90047 A8 1.90071 -0.00003 -0.00021 -0.00002 -0.00023 1.90048 A9 1.90064 -0.00004 -0.00016 -0.00003 -0.00019 1.90045 A10 1.92133 -0.00004 -0.00066 0.00002 -0.00064 1.92069 A11 1.92039 0.00002 0.00028 0.00001 0.00029 1.92068 A12 1.92010 0.00005 0.00056 0.00005 0.00060 1.92071 A13 1.90022 0.00003 0.00026 0.00002 0.00028 1.90050 A14 1.90076 -0.00006 -0.00024 -0.00005 -0.00029 1.90047 A15 1.90012 0.00007 0.00037 0.00000 0.00037 1.90049 A16 1.92040 0.00002 0.00023 0.00003 0.00027 1.92067 A17 1.92089 -0.00004 -0.00022 -0.00001 -0.00023 1.92066 A18 1.92107 -0.00002 -0.00040 0.00001 -0.00038 1.92068 A19 1.90014 0.00006 0.00038 -0.00002 0.00036 1.90049 A20 1.90043 0.00002 0.00007 -0.00005 0.00002 1.90045 A21 1.90027 0.00006 0.00024 -0.00002 0.00023 1.90050 A22 1.92084 -0.00003 -0.00017 0.00000 -0.00016 1.92067 A23 1.92073 -0.00004 -0.00009 0.00004 -0.00005 1.92068 A24 1.92105 -0.00005 -0.00042 0.00004 -0.00037 1.92067 A25 1.90014 0.00006 0.00036 -0.00001 0.00035 1.90049 A26 1.90056 -0.00001 -0.00007 -0.00004 -0.00011 1.90045 A27 1.90048 0.00000 0.00005 -0.00007 -0.00001 1.90047 A28 1.92085 -0.00002 -0.00022 0.00006 -0.00016 1.92069 A29 1.92058 -0.00002 0.00008 0.00004 0.00012 1.92070 A30 1.92085 -0.00001 -0.00019 0.00000 -0.00019 1.92066 D1 -1.04662 0.00003 -0.00058 0.00010 -0.00047 -1.04709 D2 1.04860 -0.00001 -0.00139 0.00010 -0.00130 1.04731 D3 -3.14065 0.00001 -0.00093 0.00012 -0.00081 -3.14147 D4 1.04804 0.00001 -0.00084 0.00011 -0.00073 1.04731 D5 -3.13993 -0.00003 -0.00165 0.00010 -0.00155 -3.14148 D6 -1.04600 -0.00001 -0.00119 0.00013 -0.00107 -1.04706 D7 -3.14073 0.00002 -0.00082 0.00010 -0.00072 -3.14145 D8 -1.04551 -0.00002 -0.00164 0.00010 -0.00154 -1.04706 D9 1.04842 0.00000 -0.00118 0.00012 -0.00106 1.04736 D10 1.04837 0.00000 -0.00116 -0.00003 -0.00119 1.04718 D11 -3.14074 0.00001 -0.00086 -0.00001 -0.00087 3.14157 D12 -1.04592 -0.00002 -0.00126 -0.00003 -0.00129 -1.04721 D13 -1.04612 0.00000 -0.00107 -0.00003 -0.00109 -1.04722 D14 1.04795 0.00001 -0.00077 -0.00001 -0.00078 1.04717 D15 -3.14041 -0.00001 -0.00117 -0.00003 -0.00120 3.14157 D16 -3.14067 0.00000 -0.00095 0.00000 -0.00096 3.14156 D17 -1.04659 0.00001 -0.00066 0.00001 -0.00064 -1.04723 D18 1.04823 -0.00001 -0.00106 0.00000 -0.00106 1.04717 D19 1.04673 0.00001 0.00033 0.00017 0.00050 1.04723 D20 3.14109 0.00001 0.00039 0.00014 0.00053 -3.14157 D21 -1.04741 0.00000 0.00007 0.00015 0.00022 -1.04718 D22 3.14114 0.00000 0.00031 0.00019 0.00050 -3.14155 D23 -1.04769 0.00001 0.00037 0.00015 0.00052 -1.04717 D24 1.04700 -0.00001 0.00005 0.00016 0.00022 1.04722 D25 -1.04761 0.00001 0.00028 0.00016 0.00044 -1.04717 D26 1.04675 0.00001 0.00034 0.00012 0.00046 1.04721 D27 3.14144 -0.00001 0.00002 0.00014 0.00016 -3.14159 D28 1.04757 0.00000 -0.00038 0.00011 -0.00027 1.04730 D29 -3.14116 0.00000 -0.00048 0.00016 -0.00032 -3.14149 D30 -1.04650 -0.00001 -0.00072 0.00010 -0.00062 -1.04713 D31 -1.04654 0.00000 -0.00063 0.00009 -0.00054 -1.04708 D32 1.04791 0.00000 -0.00073 0.00014 -0.00059 1.04732 D33 -3.14062 -0.00002 -0.00097 0.00008 -0.00089 -3.14151 D34 -3.14122 0.00001 -0.00036 0.00010 -0.00025 -3.14147 D35 -1.04677 0.00001 -0.00046 0.00015 -0.00030 -1.04708 D36 1.04789 0.00000 -0.00070 0.00010 -0.00060 1.04728 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.002601 0.000006 NO RMS Displacement 0.000643 0.000004 NO Predicted change in Energy=-3.206004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195129 0.073175 -0.000010 2 6 0 0.308042 0.784722 -1.232462 3 1 0 -0.060537 1.810627 -1.222875 4 1 0 1.398134 0.779175 -1.222859 5 1 0 -0.060566 0.263456 -2.116117 6 6 0 0.307883 0.784821 1.232446 7 1 0 -0.060759 1.810712 1.222805 8 1 0 -0.060736 0.263578 2.116100 9 1 0 1.397980 0.779366 1.222948 10 6 0 -1.704570 0.073048 -0.000108 11 1 0 -2.057412 -0.442772 -0.893341 12 1 0 -2.057486 -0.442648 0.893165 13 1 0 -2.057602 1.104448 -0.000192 14 6 0 0.308174 -1.349904 0.000100 15 1 0 1.398276 -1.338733 0.000291 16 1 0 -0.060533 -1.854558 0.893309 17 1 0 -0.060232 -1.854614 -0.893200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509443 0.000000 3 H 2.128909 1.090148 0.000000 4 H 2.128915 1.090148 1.786509 0.000000 5 H 2.128902 1.090155 1.786511 1.786528 0.000000 6 C 1.509440 2.464908 2.686375 2.686485 3.408878 7 H 2.128936 2.686449 2.445680 3.028813 3.680001 8 H 2.128906 3.408879 3.679961 3.680053 4.232218 9 H 2.128927 2.686453 3.028666 2.445806 3.680064 10 C 1.509440 2.464910 2.686482 3.408886 2.686354 11 H 2.128929 2.686470 3.028846 3.680018 2.445677 12 H 2.128898 3.408878 3.680037 4.232223 3.679953 13 H 2.128927 2.686445 2.445794 3.680058 3.028624 14 C 1.509460 2.464922 3.408896 2.686376 2.686498 15 H 2.128950 2.686514 3.680047 2.445737 3.028930 16 H 2.128918 3.408893 4.232235 3.680003 3.680031 17 H 2.128933 2.686414 3.680038 3.028588 2.445761 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 H 1.090147 1.786505 0.000000 9 H 1.090152 1.786503 1.786508 0.000000 10 C 2.464909 2.686468 2.686416 3.408895 0.000000 11 H 3.408897 3.680067 3.679998 4.232261 1.090153 12 H 2.686403 3.028731 2.445677 3.679989 1.090151 13 H 2.686462 2.445795 3.028734 3.680053 1.090147 14 C 2.464899 3.408903 2.686425 2.686415 2.464940 15 H 2.686381 3.679991 3.028657 2.445656 3.408926 16 H 2.686460 3.680051 2.445755 3.028775 2.686394 17 H 3.408885 4.232268 3.680030 3.679988 2.686510 11 12 13 14 15 11 H 0.000000 12 H 1.786506 0.000000 13 H 1.786507 1.786503 0.000000 14 C 2.686470 2.686452 3.408921 0.000000 15 H 3.680096 3.680011 4.232284 1.090159 0.000000 16 H 3.028660 2.445672 3.679993 1.090157 1.786527 17 H 2.445818 3.028824 3.680082 1.090155 1.786534 16 17 16 H 0.000000 17 H 1.786508 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 7 0 0.000010 -0.000001 -0.000003 2 6 0 0.378785 -1.458229 -0.092306 3 1 0 1.213073 -1.649565 0.582807 4 1 0 -0.480475 -2.064876 0.194182 5 1 0 0.669458 -1.683056 -1.118658 6 6 0 -0.404942 0.325931 1.417103 7 1 0 0.435502 0.120718 2.080416 8 1 0 -0.676298 1.380286 1.472971 9 1 0 -1.258081 -0.294581 1.691965 10 6 0 1.181444 0.852666 -0.394445 11 1 0 1.465737 0.609842 -1.418480 12 1 0 0.897706 1.902914 -0.324445 13 1 0 2.009579 0.643369 0.282908 14 6 0 -1.155295 0.279619 -0.930354 15 1 0 -2.002625 -0.340471 -0.637151 16 1 0 -1.420745 1.334366 -0.856280 17 1 0 -0.852855 0.041137 -1.950204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174107 4.6173518 4.6173350 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 213.0890945364 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= 0.845258 0.234600 -0.469406 0.100798 Ang= 64.60 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273542 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -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 7 0.000002350 -0.000000955 -0.000007624 2 6 -0.000015468 -0.000018827 0.000020732 3 1 -0.000001275 0.000010885 -0.000002283 4 1 0.000011353 0.000003235 -0.000001985 5 1 0.000002948 -0.000000884 -0.000006701 6 6 -0.000003984 -0.000004556 -0.000019470 7 1 -0.000001042 0.000004914 0.000002219 8 1 -0.000002106 -0.000002167 0.000012086 9 1 0.000005638 -0.000000583 0.000000118 10 6 0.000026067 -0.000008346 0.000006257 11 1 -0.000002627 -0.000001247 -0.000006462 12 1 -0.000008001 -0.000003356 0.000005602 13 1 -0.000004288 0.000010006 -0.000002558 14 6 -0.000012956 0.000024314 0.000006848 15 1 0.000002265 -0.000003368 -0.000002975 16 1 0.000000965 -0.000005475 0.000003738 17 1 0.000000162 -0.000003589 -0.000007542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026067 RMS 0.000008923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014392 RMS 0.000004576 Search for a local minimum. Step number 67 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 DE= 6.53D-07 DEPred=-3.21D-07 R=-2.04D+00 Trust test=-2.04D+00 RLast= 5.21D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 ITU= 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 ITU= -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 ITU= -1 0 -1 1 1 1 0 Eigenvalues --- 0.00003 0.00308 0.00643 0.01083 0.02665 Eigenvalues --- 0.03167 0.04813 0.05348 0.05876 0.06750 Eigenvalues --- 0.06931 0.07723 0.08095 0.09238 0.10782 Eigenvalues --- 0.12344 0.15310 0.16257 0.16668 0.19180 Eigenvalues --- 0.20581 0.22065 0.24325 0.24857 0.25754 Eigenvalues --- 0.28427 0.31441 0.32482 0.33750 0.36000 Eigenvalues --- 0.36610 0.37435 0.38796 0.41135 0.42702 Eigenvalues --- 0.46343 0.48464 0.50973 0.53407 0.60384 Eigenvalues --- 0.60915 0.64032 0.67436 0.79306 0.86075 Eigenvalue 1 is 3.36D-05 Eigenvector: D23 D26 D20 D22 D24 1 0.32337 0.28933 0.28744 0.28267 0.28149 D25 D27 D19 D21 D13 1 0.24863 0.24745 0.24674 0.24556 -0.17224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-3.13339976D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95751 0.00579 0.24372 -0.86932 0.66230 Iteration 1 RMS(Cart)= 0.00239222 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85243 -0.00001 -0.00001 0.00063 0.00062 2.85306 R2 2.85243 -0.00001 -0.00002 0.00108 0.00107 2.85349 R3 2.85243 -0.00001 0.00001 0.00130 0.00131 2.85374 R4 2.85247 -0.00001 -0.00001 0.00040 0.00039 2.85285 R5 2.06008 0.00001 0.00001 0.00040 0.00042 2.06050 R6 2.06008 0.00001 0.00000 0.00105 0.00105 2.06113 R7 2.06009 0.00000 0.00000 0.00120 0.00120 2.06129 R8 2.06010 0.00001 0.00000 0.00069 0.00069 2.06079 R9 2.06008 0.00001 0.00001 0.00127 0.00128 2.06136 R10 2.06009 0.00001 0.00001 0.00062 0.00063 2.06072 R11 2.06009 0.00001 0.00001 0.00027 0.00028 2.06037 R12 2.06009 0.00001 0.00001 0.00070 0.00071 2.06080 R13 2.06008 0.00001 0.00000 0.00141 0.00141 2.06149 R14 2.06010 0.00000 0.00001 0.00070 0.00071 2.06081 R15 2.06010 0.00001 0.00000 0.00098 0.00098 2.06108 R16 2.06009 0.00001 -0.00001 0.00035 0.00034 2.06044 A1 1.91063 0.00000 0.00000 -0.00016 -0.00016 1.91047 A2 1.91064 0.00000 -0.00002 0.00157 0.00156 1.91219 A3 1.91063 0.00000 0.00001 -0.00086 -0.00085 1.90978 A4 1.91064 0.00000 0.00002 -0.00016 -0.00014 1.91050 A5 1.91061 0.00000 -0.00003 -0.00046 -0.00049 1.91011 A6 1.91065 0.00000 0.00002 0.00007 0.00008 1.91074 A7 1.90047 0.00000 0.00001 -0.00117 -0.00116 1.89930 A8 1.90048 0.00000 0.00000 -0.00045 -0.00045 1.90002 A9 1.90045 0.00001 0.00001 0.00172 0.00173 1.90218 A10 1.92069 0.00000 0.00003 -0.00032 -0.00029 1.92039 A11 1.92068 0.00000 -0.00003 0.00096 0.00093 1.92161 A12 1.92071 0.00000 -0.00002 -0.00073 -0.00075 1.91996 A13 1.90050 0.00000 0.00000 -0.00100 -0.00100 1.89950 A14 1.90047 0.00001 0.00001 -0.00105 -0.00104 1.89943 A15 1.90049 0.00000 0.00003 -0.00201 -0.00198 1.89851 A16 1.92067 0.00000 -0.00003 0.00255 0.00251 1.92318 A17 1.92066 0.00000 -0.00001 0.00143 0.00142 1.92208 A18 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92067 A19 1.90049 0.00000 0.00003 -0.00167 -0.00164 1.89885 A20 1.90045 0.00001 0.00002 -0.00084 -0.00082 1.89963 A21 1.90050 0.00000 0.00000 0.00039 0.00038 1.90088 A22 1.92067 0.00000 0.00000 0.00184 0.00185 1.92252 A23 1.92068 0.00000 -0.00005 0.00065 0.00060 1.92128 A24 1.92067 0.00000 -0.00001 -0.00041 -0.00042 1.92026 A25 1.90049 0.00000 0.00002 0.00063 0.00065 1.90115 A26 1.90045 0.00001 -0.00001 0.00078 0.00077 1.90122 A27 1.90047 0.00000 0.00001 0.00075 0.00076 1.90123 A28 1.92069 0.00000 0.00003 -0.00243 -0.00240 1.91829 A29 1.92070 0.00000 -0.00004 -0.00056 -0.00060 1.92010 A30 1.92066 0.00000 -0.00001 0.00087 0.00086 1.92152 D1 -1.04709 0.00000 0.00007 0.00016 0.00023 -1.04686 D2 1.04731 0.00000 0.00012 -0.00119 -0.00108 1.04623 D3 -3.14147 0.00000 0.00010 -0.00133 -0.00123 3.14049 D4 1.04731 0.00000 0.00009 0.00083 0.00092 1.04823 D5 -3.14148 0.00000 0.00013 -0.00052 -0.00039 3.14132 D6 -1.04706 0.00000 0.00011 -0.00066 -0.00054 -1.04761 D7 -3.14145 0.00000 0.00010 0.00135 0.00145 -3.14000 D8 -1.04706 0.00000 0.00015 0.00000 0.00014 -1.04691 D9 1.04736 0.00000 0.00013 -0.00014 -0.00001 1.04735 D10 1.04718 0.00000 0.00010 -0.00163 -0.00153 1.04565 D11 3.14157 0.00000 0.00006 0.00024 0.00031 -3.14130 D12 -1.04721 0.00000 0.00009 -0.00158 -0.00149 -1.04870 D13 -1.04722 0.00000 0.00011 -0.00336 -0.00325 -1.05047 D14 1.04717 0.00000 0.00007 -0.00148 -0.00141 1.04576 D15 3.14157 0.00000 0.00010 -0.00331 -0.00321 3.13837 D16 3.14156 0.00000 0.00009 -0.00306 -0.00297 3.13859 D17 -1.04723 0.00000 0.00006 -0.00119 -0.00113 -1.04836 D18 1.04717 0.00000 0.00008 -0.00301 -0.00292 1.04424 D19 1.04723 0.00000 0.00001 0.00463 0.00465 1.05188 D20 -3.14157 0.00000 0.00005 0.00538 0.00543 -3.13614 D21 -1.04718 0.00000 0.00005 0.00461 0.00466 -1.04252 D22 -3.14155 0.00000 0.00002 0.00530 0.00532 -3.13623 D23 -1.04717 0.00000 0.00005 0.00604 0.00610 -1.04107 D24 1.04722 0.00000 0.00006 0.00527 0.00533 1.05255 D25 -1.04717 0.00000 0.00000 0.00468 0.00468 -1.04249 D26 1.04721 0.00000 0.00004 0.00542 0.00546 1.05267 D27 -3.14159 0.00000 0.00004 0.00465 0.00469 -3.13690 D28 1.04730 0.00000 0.00001 0.00017 0.00019 1.04749 D29 -3.14149 0.00000 0.00005 -0.00193 -0.00188 3.13982 D30 -1.04713 0.00000 0.00004 0.00003 0.00007 -1.04706 D31 -1.04708 0.00000 0.00002 0.00118 0.00120 -1.04588 D32 1.04732 0.00000 0.00006 -0.00092 -0.00086 1.04646 D33 -3.14151 0.00000 0.00005 0.00104 0.00109 -3.14042 D34 -3.14147 0.00000 0.00001 0.00162 0.00162 -3.13985 D35 -1.04708 0.00000 0.00005 -0.00048 -0.00044 -1.04752 D36 1.04728 0.00000 0.00004 0.00147 0.00151 1.04879 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.008889 0.000006 NO RMS Displacement 0.002393 0.000004 NO Predicted change in Energy=-3.774636D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.196028 0.073634 -0.000341 2 6 0 0.308298 0.785264 -1.232677 3 1 0 -0.059794 1.811565 -1.221651 4 1 0 1.398930 0.779401 -1.221754 5 1 0 -0.058824 0.264842 -2.118231 6 6 0 0.307575 0.784836 1.232821 7 1 0 -0.059441 1.811683 1.221565 8 1 0 -0.062222 0.262512 2.116179 9 1 0 1.397977 0.775949 1.222448 10 6 0 -1.706161 0.072905 0.000647 11 1 0 -2.057790 -0.447476 -0.890597 12 1 0 -2.057507 -0.438482 0.897470 13 1 0 -2.060245 1.104725 -0.003892 14 6 0 0.308030 -1.349396 -0.000776 15 1 0 1.398508 -1.338409 0.000309 16 1 0 -0.059204 -1.855154 0.893051 17 1 0 -0.059174 -1.854499 -0.894571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509773 0.000000 3 H 2.128511 1.090370 0.000000 4 H 2.129284 1.090703 1.786963 0.000000 5 H 2.130926 1.090790 1.787794 1.787034 0.000000 6 C 1.510004 2.465498 2.685807 2.686265 3.410893 7 H 2.128973 2.685531 2.443216 3.026923 3.680619 8 H 2.129140 3.409603 3.679766 3.680209 4.234413 9 H 2.128218 2.686099 3.028401 2.444204 3.680168 10 C 1.510133 2.467101 2.688396 3.411010 2.690763 11 H 2.128443 2.689803 3.033950 3.682908 2.451601 12 H 2.129185 3.410588 3.680250 4.233356 3.685628 13 H 2.130367 2.687371 2.446296 3.681700 3.030102 14 C 1.509666 2.464621 3.408446 2.685634 2.687744 15 H 2.129885 2.686782 3.679968 2.445109 3.030255 16 H 2.130045 3.409631 4.232823 3.679597 3.682690 17 H 2.129805 2.686578 3.680625 3.028291 2.447234 6 7 8 9 10 6 C 0.000000 7 H 1.090524 0.000000 8 H 1.090823 1.788930 0.000000 9 H 1.090487 1.787963 1.787332 0.000000 10 C 2.465813 2.688062 2.685882 3.409214 0.000000 11 H 3.409171 3.682177 3.677918 4.231318 1.090300 12 H 2.683762 3.026640 2.440862 3.677067 1.090528 13 H 2.690420 2.450459 3.032510 3.683925 1.090894 14 C 2.465098 3.409043 2.686417 2.683534 2.465747 15 H 2.686520 3.679696 3.028794 2.442158 3.410392 16 H 2.686915 3.681523 2.445518 3.025653 2.688171 17 H 3.409749 4.233075 3.680538 3.677542 2.688655 11 12 13 14 15 11 H 0.000000 12 H 1.788090 0.000000 13 H 1.787619 1.787163 0.000000 14 C 2.683719 2.689308 3.410491 0.000000 15 H 3.678787 3.682228 4.234607 1.090533 0.000000 16 H 3.026104 2.449529 3.683688 1.090678 1.785759 17 H 2.444217 3.034773 3.681658 1.090338 1.786615 16 17 16 H 0.000000 17 H 1.787622 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 7 0 0.000360 -0.000555 -0.000253 2 6 0 -1.034415 -1.076784 -0.224721 3 1 0 -0.699201 -1.993820 0.260649 4 1 0 -1.981686 -0.750625 0.206474 5 1 0 -1.149243 -1.240585 -1.297012 6 6 0 0.166812 0.236075 1.481777 7 1 0 0.490241 -0.692948 1.952472 8 1 0 0.915695 1.014851 1.632031 9 1 0 -0.790653 0.553234 1.896304 10 6 0 1.319764 -0.436552 -0.591507 11 1 0 1.188634 -0.598930 -1.661644 12 1 0 2.059177 0.346035 -0.418077 13 1 0 1.635209 -1.362211 -0.108083 14 6 0 -0.451679 1.277051 -0.665441 15 1 0 -1.403469 1.584523 -0.230908 16 1 0 0.300198 2.048966 -0.496896 17 1 0 -0.570324 1.096654 -1.734186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174940 4.6136719 4.6133819 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 213.0270346589 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= 0.873044 -0.066293 -0.079800 0.476479 Ang= -58.37 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181268416 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000061452 -0.000187368 0.000052931 2 6 0.000076316 0.000059783 -0.000025865 3 1 0.000043460 -0.000125961 -0.000152758 4 1 -0.000353453 0.000005158 0.000009317 5 1 -0.000000397 0.000159526 0.000436904 6 6 -0.000007815 -0.000324072 -0.000205745 7 1 0.000117969 -0.000258859 0.000209722 8 1 0.000125648 0.000398484 -0.000294809 9 1 -0.000219889 0.000189444 0.000145448 10 6 0.000275309 0.000287653 -0.000040561 11 1 -0.000155680 0.000063713 0.000166839 12 1 0.000012328 0.000015567 -0.000317803 13 1 0.000215333 -0.000441124 -0.000029650 14 6 0.000161184 -0.000251333 0.000331269 15 1 -0.000222347 0.000150996 -0.000094221 16 1 -0.000084248 0.000175447 -0.000327664 17 1 -0.000045168 0.000082945 0.000136645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441124 RMS 0.000202233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486680 RMS 0.000163766 Search for a local minimum. Step number 68 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 DE= 5.13D-06 DEPred=-3.77D-08 R=-1.36D+02 Trust test=-1.36D+02 RLast= 1.89D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 ITU= 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 ITU= 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 ITU= 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00025 0.00301 0.00658 0.01036 0.01348 Eigenvalues --- 0.03174 0.04798 0.05318 0.05857 0.06539 Eigenvalues --- 0.06919 0.07492 0.07803 0.08212 0.09772 Eigenvalues --- 0.11180 0.15024 0.16367 0.17738 0.19221 Eigenvalues --- 0.21003 0.21876 0.24238 0.25177 0.25515 Eigenvalues --- 0.26897 0.29692 0.31984 0.32981 0.35984 Eigenvalues --- 0.36059 0.37376 0.37434 0.38961 0.39547 Eigenvalues --- 0.42627 0.46389 0.50571 0.53443 0.59906 Eigenvalues --- 0.61221 0.63948 0.66361 0.79320 0.84632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-4.65492533D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.00407 0.09793 0.00323 0.12993 0.76485 Iteration 1 RMS(Cart)= 0.00238995 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85306 -0.00025 -0.00066 -0.00003 -0.00070 2.85236 R2 2.85349 -0.00011 -0.00111 -0.00002 -0.00113 2.85237 R3 2.85374 -0.00035 -0.00134 -0.00003 -0.00137 2.85237 R4 2.85285 -0.00021 -0.00047 -0.00002 -0.00049 2.85237 R5 2.06050 -0.00014 -0.00039 -0.00001 -0.00040 2.06010 R6 2.06113 -0.00035 -0.00102 0.00000 -0.00102 2.06011 R7 2.06129 -0.00043 -0.00118 0.00000 -0.00118 2.06011 R8 2.06079 -0.00029 -0.00067 0.00000 -0.00068 2.06011 R9 2.06136 -0.00047 -0.00124 0.00000 -0.00124 2.06011 R10 2.06072 -0.00022 -0.00060 0.00000 -0.00061 2.06011 R11 2.06037 -0.00012 -0.00025 -0.00001 -0.00026 2.06010 R12 2.06080 -0.00027 -0.00068 -0.00001 -0.00069 2.06011 R13 2.06149 -0.00049 -0.00138 0.00000 -0.00138 2.06011 R14 2.06081 -0.00022 -0.00069 -0.00001 -0.00070 2.06011 R15 2.06108 -0.00032 -0.00097 -0.00001 -0.00098 2.06011 R16 2.06044 -0.00014 -0.00033 0.00000 -0.00033 2.06011 A1 1.91047 -0.00001 0.00016 0.00000 0.00016 1.91063 A2 1.91219 -0.00013 -0.00155 0.00000 -0.00155 1.91064 A3 1.90978 0.00011 0.00085 0.00000 0.00085 1.91064 A4 1.91050 0.00007 0.00014 0.00001 0.00015 1.91064 A5 1.91011 -0.00001 0.00051 -0.00003 0.00048 1.91059 A6 1.91074 -0.00003 -0.00009 0.00001 -0.00009 1.91065 A7 1.89930 0.00023 0.00120 -0.00002 0.00118 1.90049 A8 1.90002 0.00001 0.00048 0.00001 0.00049 1.90051 A9 1.90218 -0.00027 -0.00167 0.00001 -0.00166 1.90052 A10 1.92039 -0.00004 0.00027 -0.00001 0.00025 1.92065 A11 1.92161 -0.00004 -0.00096 0.00001 -0.00096 1.92065 A12 1.91996 0.00011 0.00069 0.00000 0.00069 1.92065 A13 1.89950 0.00018 0.00100 0.00002 0.00102 1.90052 A14 1.89943 0.00013 0.00109 -0.00001 0.00108 1.90051 A15 1.89851 0.00028 0.00200 -0.00001 0.00199 1.90050 A16 1.92318 -0.00023 -0.00255 0.00000 -0.00255 1.92064 A17 1.92208 -0.00021 -0.00142 -0.00001 -0.00143 1.92065 A18 1.92067 -0.00013 -0.00002 0.00000 -0.00001 1.92066 A19 1.89885 0.00029 0.00167 -0.00002 0.00165 1.90050 A20 1.89963 0.00009 0.00087 0.00000 0.00087 1.90050 A21 1.90088 -0.00014 -0.00037 0.00001 -0.00036 1.90052 A22 1.92252 -0.00020 -0.00186 0.00000 -0.00186 1.92066 A23 1.92128 -0.00007 -0.00065 0.00001 -0.00064 1.92064 A24 1.92026 0.00004 0.00039 0.00001 0.00039 1.92065 A25 1.90115 -0.00016 -0.00063 0.00000 -0.00063 1.90052 A26 1.90122 -0.00009 -0.00073 0.00001 -0.00072 1.90049 A27 1.90123 -0.00006 -0.00071 0.00001 -0.00070 1.90053 A28 1.91829 0.00020 0.00237 -0.00001 0.00236 1.92065 A29 1.92010 0.00010 0.00054 -0.00002 0.00052 1.92062 A30 1.92152 0.00000 -0.00087 0.00001 -0.00087 1.92065 D1 -1.04686 -0.00004 -0.00031 -0.00005 -0.00037 -1.04722 D2 1.04623 0.00005 0.00101 -0.00008 0.00093 1.04716 D3 3.14049 0.00003 0.00113 -0.00006 0.00107 3.14157 D4 1.04823 -0.00003 -0.00100 -0.00004 -0.00104 1.04719 D5 3.14132 0.00006 0.00032 -0.00006 0.00026 3.14157 D6 -1.04761 0.00004 0.00044 -0.00004 0.00040 -1.04721 D7 -3.14000 -0.00009 -0.00155 -0.00003 -0.00157 -3.14157 D8 -1.04691 0.00000 -0.00023 -0.00005 -0.00028 -1.04719 D9 1.04735 -0.00002 -0.00010 -0.00003 -0.00013 1.04722 D10 1.04565 -0.00003 0.00156 -0.00003 0.00153 1.04718 D11 -3.14130 -0.00013 -0.00030 -0.00002 -0.00031 3.14157 D12 -1.04870 -0.00004 0.00150 -0.00002 0.00148 -1.04722 D13 -1.05047 0.00009 0.00328 -0.00004 0.00324 -1.04723 D14 1.04576 -0.00001 0.00143 -0.00003 0.00140 1.04716 D15 3.13837 0.00007 0.00323 -0.00003 0.00319 3.14156 D16 3.13859 0.00009 0.00300 -0.00004 0.00296 3.14155 D17 -1.04836 -0.00001 0.00115 -0.00003 0.00112 -1.04724 D18 1.04424 0.00008 0.00295 -0.00003 0.00291 1.04716 D19 1.05188 0.00001 -0.00471 0.00005 -0.00466 1.04722 D20 -3.13614 0.00000 -0.00546 0.00003 -0.00542 -3.14157 D21 -1.04252 0.00002 -0.00469 0.00005 -0.00465 -1.04717 D22 -3.13623 -0.00004 -0.00539 0.00006 -0.00533 -3.14156 D23 -1.04107 -0.00005 -0.00614 0.00005 -0.00609 -1.04716 D24 1.05255 -0.00003 -0.00537 0.00006 -0.00531 1.04724 D25 -1.04249 -0.00002 -0.00475 0.00004 -0.00470 -1.04720 D26 1.05267 -0.00003 -0.00549 0.00003 -0.00546 1.04720 D27 -3.13690 -0.00002 -0.00472 0.00004 -0.00469 -3.14158 D28 1.04749 0.00002 -0.00028 0.00003 -0.00025 1.04723 D29 3.13982 0.00011 0.00178 0.00003 0.00180 -3.14156 D30 -1.04706 0.00003 -0.00014 0.00004 -0.00010 -1.04715 D31 -1.04588 -0.00003 -0.00130 0.00004 -0.00126 -1.04714 D32 1.04646 0.00007 0.00076 0.00003 0.00079 1.04725 D33 -3.14042 -0.00002 -0.00116 0.00005 -0.00111 -3.14152 D34 -3.13985 -0.00009 -0.00172 0.00004 -0.00168 -3.14153 D35 -1.04752 0.00000 0.00034 0.00003 0.00037 -1.04714 D36 1.04879 -0.00008 -0.00158 0.00005 -0.00153 1.04727 Item Value Threshold Converged? Maximum Force 0.000487 0.000002 NO RMS Force 0.000164 0.000001 NO Maximum Displacement 0.008934 0.000006 NO RMS Displacement 0.002390 0.000004 NO Predicted change in Energy=-5.750607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195138 0.073173 -0.000011 2 6 0 0.308026 0.784704 -1.232429 3 1 0 -0.060641 1.810589 -1.222922 4 1 0 1.398134 0.779285 -1.222790 5 1 0 -0.060435 0.263403 -2.116139 6 6 0 0.307884 0.784788 1.232420 7 1 0 -0.060729 1.810699 1.222808 8 1 0 -0.060729 0.263568 2.116114 9 1 0 1.397994 0.779312 1.222924 10 6 0 -1.704546 0.073054 -0.000101 11 1 0 -2.057406 -0.442749 -0.893347 12 1 0 -2.057515 -0.442639 0.893170 13 1 0 -2.057601 1.104465 -0.000193 14 6 0 0.308138 -1.349861 0.000102 15 1 0 1.398242 -1.338726 0.000228 16 1 0 -0.060492 -1.854530 0.893339 17 1 0 -0.060260 -1.854635 -0.893172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509405 0.000000 3 H 2.128899 1.090159 0.000000 4 H 2.128919 1.090164 1.786508 0.000000 5 H 2.128927 1.090165 1.786511 1.786513 0.000000 6 C 1.509408 2.464850 2.686407 2.686398 3.408864 7 H 2.128931 2.686417 2.445730 3.028704 3.680040 8 H 2.128920 3.408857 3.680004 3.680017 4.232253 9 H 2.128913 2.686414 3.028747 2.445714 3.680016 10 C 1.509408 2.464858 2.686400 3.408864 2.686438 11 H 2.128912 2.686426 3.028732 3.680035 2.445765 12 H 2.128916 3.408860 3.679998 4.232245 3.680050 13 H 2.128928 2.686419 2.445716 3.680026 3.028743 14 C 1.509408 2.464853 3.408846 2.686414 2.686437 15 H 2.128924 2.686442 3.680030 2.445761 3.028789 16 H 2.128907 3.408849 4.232217 3.680024 3.680027 17 H 2.128937 2.686417 3.680027 3.028712 2.445758 6 7 8 9 10 6 C 0.000000 7 H 1.090166 0.000000 8 H 1.090165 1.786507 0.000000 9 H 1.090165 1.786514 1.786520 0.000000 10 C 2.464863 2.686457 2.686409 3.408863 0.000000 11 H 3.408860 3.680062 3.680007 4.232236 1.090160 12 H 2.686407 3.028753 2.445706 3.680006 1.090165 13 H 2.686457 2.445812 3.028756 3.680065 1.090164 14 C 2.464819 3.408843 2.686396 2.686347 2.464870 15 H 2.686353 3.679970 3.028683 2.445623 3.408873 16 H 2.686387 3.680007 2.445714 3.028685 2.686397 17 H 3.408845 4.232262 3.680026 3.679952 2.686492 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 H 1.786503 1.786514 0.000000 14 C 2.686429 2.686436 3.408877 0.000000 15 H 3.680048 3.680024 4.232261 1.090161 0.000000 16 H 3.028703 2.445718 3.680014 1.090161 1.786507 17 H 2.445816 3.028825 3.680090 1.090162 1.786492 16 17 16 H 0.000000 17 H 1.786512 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 7 0 0.000015 -0.000001 -0.000004 2 6 0 0.315732 -1.474166 0.073915 3 1 0 0.982687 -1.650378 0.918051 4 1 0 -0.613505 -2.027758 0.209978 5 1 0 0.799497 -1.778522 -0.854417 6 6 0 -0.670848 0.435668 1.280015 7 1 0 0.003724 0.244605 2.114825 8 1 0 -0.894453 1.500764 1.216521 9 1 0 -1.592446 -0.132731 1.406666 10 6 0 1.278703 0.779575 -0.188496 11 1 0 1.754991 0.457769 -1.114800 12 1 0 1.039943 1.841997 -0.240581 13 1 0 1.938207 0.585847 0.657662 14 6 0 -0.923590 0.258923 -1.165433 15 1 0 -1.843231 -0.308073 -1.019737 16 1 0 -1.145219 1.325388 -1.209974 17 1 0 -0.430275 -0.058901 -2.084172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175754 4.6175248 4.6174704 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 213.0918121771 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= 0.867717 0.144923 0.153730 -0.449923 Ang= 59.61 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273235 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -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 7 0.000017982 0.000009348 0.000009101 2 6 0.000002613 0.000003516 -0.000008798 3 1 -0.000000578 0.000002237 -0.000000716 4 1 0.000000033 -0.000000643 0.000002123 5 1 0.000000072 -0.000001485 0.000003037 6 6 -0.000003685 0.000006790 0.000004643 7 1 -0.000001978 -0.000002588 -0.000002819 8 1 -0.000002233 -0.000001860 -0.000003960 9 1 0.000000312 -0.000000608 0.000000413 10 6 -0.000004094 -0.000005900 0.000000359 11 1 -0.000005752 -0.000001614 -0.000003209 12 1 -0.000003812 -0.000002472 -0.000001623 13 1 -0.000000478 0.000003076 0.000001563 14 6 0.000003416 -0.000010421 -0.000001452 15 1 0.000002434 0.000001794 0.000002782 16 1 -0.000001269 -0.000001180 0.000002139 17 1 -0.000002982 0.000002011 -0.000003584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017982 RMS 0.000004521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014137 RMS 0.000003044 Search for a local minimum. Step number 69 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 DE= -4.82D-06 DEPred=-5.75D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4090D-02 5.6655D-02 Trust test= 8.38D-01 RLast= 1.89D-02 DXMaxT set to 5.67D-02 ITU= 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 ITU= -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 ITU= -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 ITU= -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00123 0.00359 0.00733 0.00893 0.02743 Eigenvalues --- 0.03764 0.05126 0.05458 0.05939 0.06699 Eigenvalues --- 0.07273 0.08129 0.08670 0.09899 0.10612 Eigenvalues --- 0.12861 0.14665 0.16443 0.18646 0.19618 Eigenvalues --- 0.21615 0.23024 0.24050 0.25792 0.27205 Eigenvalues --- 0.29032 0.30192 0.33638 0.36012 0.36366 Eigenvalues --- 0.36997 0.37395 0.39653 0.41480 0.43296 Eigenvalues --- 0.45885 0.47825 0.52140 0.55507 0.58464 Eigenvalues --- 0.62715 0.71259 0.74733 0.80555 0.86994 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.29537128D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.61099 -0.00071 0.31475 -0.01099 0.08597 Iteration 1 RMS(Cart)= 0.00005027 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 2.85236 0.00001 0.00002 0.00000 0.00002 2.85239 R2 2.85237 0.00000 0.00001 0.00000 0.00001 2.85238 R3 2.85237 0.00001 0.00002 0.00001 0.00003 2.85240 R4 2.85237 0.00001 0.00003 0.00001 0.00003 2.85240 R5 2.06010 0.00000 -0.00001 0.00000 -0.00001 2.06010 R6 2.06011 0.00000 -0.00001 0.00000 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00000 -0.00001 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06010 R10 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06011 R11 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R13 2.06011 0.00000 -0.00001 0.00001 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 A1 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A2 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 A3 1.91064 0.00000 0.00001 -0.00001 -0.00001 1.91063 A4 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91065 A5 1.91059 0.00000 0.00001 0.00001 0.00001 1.91061 A6 1.91065 0.00000 -0.00001 -0.00001 -0.00001 1.91064 A7 1.90049 0.00000 0.00000 0.00000 0.00001 1.90049 A8 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A9 1.90052 -0.00001 -0.00002 0.00000 -0.00002 1.90049 A10 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A11 1.92065 0.00000 0.00000 0.00000 0.00001 1.92066 A12 1.92065 0.00000 0.00002 0.00001 0.00003 1.92068 A13 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A14 1.90051 -0.00001 -0.00001 0.00001 -0.00001 1.90050 A15 1.90050 0.00000 0.00001 -0.00001 0.00000 1.90050 A16 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A17 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A18 1.92066 0.00000 0.00000 0.00001 0.00001 1.92066 A19 1.90050 0.00001 0.00001 0.00001 0.00002 1.90052 A20 1.90050 0.00000 -0.00001 0.00001 0.00000 1.90050 A21 1.90052 0.00000 -0.00001 0.00000 -0.00001 1.90051 A22 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A23 1.92064 0.00000 0.00001 0.00000 0.00001 1.92065 A24 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92065 A25 1.90052 0.00000 0.00000 -0.00002 -0.00002 1.90050 A26 1.90049 0.00000 -0.00002 0.00002 0.00000 1.90049 A27 1.90053 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A28 1.92065 0.00000 0.00002 -0.00001 0.00001 1.92066 A29 1.92062 0.00000 0.00002 -0.00001 0.00001 1.92064 A30 1.92065 0.00000 0.00000 0.00001 0.00001 1.92067 D1 -1.04722 0.00000 0.00006 -0.00012 -0.00006 -1.04728 D2 1.04716 0.00000 0.00006 -0.00013 -0.00007 1.04710 D3 3.14157 0.00000 0.00007 -0.00012 -0.00005 3.14151 D4 1.04719 0.00000 0.00005 -0.00010 -0.00005 1.04714 D5 3.14157 0.00000 0.00005 -0.00011 -0.00006 3.14152 D6 -1.04721 0.00000 0.00006 -0.00010 -0.00005 -1.04725 D7 -3.14157 0.00000 0.00004 -0.00012 -0.00008 3.14154 D8 -1.04719 0.00000 0.00005 -0.00013 -0.00008 -1.04727 D9 1.04722 0.00000 0.00005 -0.00012 -0.00007 1.04715 D10 1.04718 0.00000 0.00000 -0.00006 -0.00006 1.04712 D11 3.14157 0.00000 0.00001 -0.00007 -0.00006 3.14151 D12 -1.04722 0.00000 0.00000 -0.00006 -0.00006 -1.04727 D13 -1.04723 0.00000 0.00001 -0.00007 -0.00006 -1.04729 D14 1.04716 0.00000 0.00001 -0.00008 -0.00006 1.04710 D15 3.14156 0.00000 0.00001 -0.00007 -0.00006 3.14150 D16 3.14155 0.00000 0.00002 -0.00007 -0.00006 3.14150 D17 -1.04724 0.00000 0.00002 -0.00008 -0.00006 -1.04730 D18 1.04716 0.00000 0.00002 -0.00007 -0.00005 1.04710 D19 1.04722 0.00000 0.00002 -0.00012 -0.00010 1.04712 D20 -3.14157 0.00000 0.00002 -0.00012 -0.00010 3.14152 D21 -1.04717 0.00000 0.00001 -0.00013 -0.00011 -1.04728 D22 -3.14156 0.00000 0.00002 -0.00011 -0.00009 3.14154 D23 -1.04716 0.00000 0.00002 -0.00011 -0.00009 -1.04725 D24 1.04724 0.00000 0.00001 -0.00011 -0.00010 1.04713 D25 -1.04720 0.00000 0.00002 -0.00010 -0.00007 -1.04727 D26 1.04720 0.00000 0.00002 -0.00010 -0.00008 1.04712 D27 -3.14158 0.00000 0.00001 -0.00010 -0.00009 3.14151 D28 1.04723 0.00000 0.00002 -0.00004 -0.00002 1.04721 D29 -3.14156 0.00000 0.00003 -0.00004 -0.00001 -3.14157 D30 -1.04715 0.00000 0.00000 -0.00002 -0.00001 -1.04717 D31 -1.04714 0.00000 0.00001 -0.00004 -0.00004 -1.04717 D32 1.04725 0.00000 0.00002 -0.00005 -0.00003 1.04723 D33 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D34 -3.14153 0.00000 0.00001 -0.00005 -0.00004 -3.14158 D35 -1.04714 0.00000 0.00003 -0.00006 -0.00003 -1.04718 D36 1.04727 0.00000 0.00000 -0.00003 -0.00004 1.04723 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.479678D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195129 0.073179 -0.000003 2 6 0 0.308032 0.784702 -1.232442 3 1 0 -0.060683 1.810567 -1.222981 4 1 0 1.398138 0.779339 -1.222763 5 1 0 -0.060397 0.263342 -2.116125 6 6 0 0.307892 0.784803 1.232430 7 1 0 -0.060674 1.810729 1.222782 8 1 0 -0.060773 0.263622 2.116117 9 1 0 1.397999 0.779278 1.222964 10 6 0 -1.704553 0.073051 -0.000101 11 1 0 -2.057427 -0.442677 -0.893386 12 1 0 -2.057523 -0.442723 0.893124 13 1 0 -2.057605 1.104463 -0.000093 14 6 0 0.308143 -1.349876 0.000102 15 1 0 1.398249 -1.338732 0.000190 16 1 0 -0.060466 -1.854539 0.893351 17 1 0 -0.060295 -1.854629 -0.893165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509418 0.000000 3 H 2.128912 1.090156 0.000000 4 H 2.128921 1.090162 1.786502 0.000000 5 H 2.128917 1.090162 1.786509 1.786526 0.000000 6 C 1.509413 2.464872 2.686462 2.686380 3.408868 7 H 2.128934 2.686410 2.445762 3.028628 3.680042 8 H 2.128916 3.408869 3.680029 3.680014 4.232242 9 H 2.128915 2.686461 3.028854 2.445727 3.680031 10 C 1.509424 2.464876 2.686393 3.408876 2.686451 11 H 2.128943 2.686414 3.028652 3.680047 2.445748 12 H 2.128930 3.408878 3.680025 4.232258 3.680030 13 H 2.128935 2.686479 2.445759 3.680053 3.028847 14 C 1.509427 2.464871 3.408866 2.686456 2.686394 15 H 2.128930 2.686433 3.680042 2.445779 3.028709 16 H 2.128923 3.408868 4.232241 3.680052 3.679996 17 H 2.128934 2.686418 3.680005 3.028770 2.445696 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090159 1.786501 0.000000 9 H 1.090162 1.786510 1.786516 0.000000 10 C 2.464884 2.686504 2.686393 3.408881 0.000000 11 H 3.408891 3.680085 3.680026 4.232267 1.090163 12 H 2.686472 3.028881 2.445740 3.680042 1.090165 13 H 2.686423 2.445806 3.028646 3.680056 1.090163 14 C 2.464851 3.408870 2.686447 2.686350 2.464887 15 H 2.686390 3.679985 3.028767 2.445638 3.408887 16 H 2.686408 3.680043 2.445764 3.028657 2.686426 17 H 3.408858 4.232266 3.680049 3.679958 2.686466 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 H 1.786509 1.786511 0.000000 14 C 2.686495 2.686409 3.408892 0.000000 15 H 3.680094 3.680016 4.232272 1.090163 0.000000 16 H 3.028802 2.445703 3.680014 1.090162 1.786517 17 H 2.445842 3.028733 3.680088 1.090159 1.786500 16 17 16 H 0.000000 17 H 1.786517 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 7 0 0.000007 -0.000001 0.000006 2 6 0 0.110651 -1.493315 0.190046 3 1 0 0.661307 -1.692240 1.109637 4 1 0 -0.892075 -1.915964 0.256089 5 1 0 0.640341 -1.919289 -0.662262 6 6 0 -0.732091 0.603713 1.173841 7 1 0 -0.175025 0.388451 2.085870 8 1 0 -0.806522 1.681374 1.027027 9 1 0 -1.728306 0.164831 1.232095 10 6 0 1.382298 0.599145 -0.093041 11 1 0 1.902214 0.156887 -0.943071 12 1 0 1.291373 1.676827 -0.230136 13 1 0 1.923012 0.384049 0.828815 14 6 0 -0.760862 0.290453 -1.270853 15 1 0 -1.756828 -0.146042 -1.193536 16 1 0 -0.835132 1.370538 -1.398736 17 1 0 -0.224387 -0.149391 -2.111792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175045 4.6174551 4.6174239 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 213.0906484884 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= 0.996080 0.031503 0.052055 0.064208 Ang= 10.15 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273494 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -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 7 0.000016355 -0.000005727 -0.000005348 2 6 0.000001541 -0.000001697 0.000001660 3 1 -0.000002844 0.000005458 -0.000000379 4 1 -0.000002652 -0.000001622 -0.000000619 5 1 0.000000252 -0.000000505 -0.000001014 6 6 -0.000006154 0.000003561 0.000001037 7 1 -0.000001329 -0.000000264 -0.000002418 8 1 0.000003179 -0.000003382 0.000004026 9 1 0.000000428 0.000001943 0.000001431 10 6 -0.000007327 0.000000842 0.000002565 11 1 -0.000000144 -0.000002393 -0.000001125 12 1 0.000001290 0.000000742 -0.000000723 13 1 0.000001461 0.000001753 0.000001008 14 6 -0.000005824 0.000002247 0.000000706 15 1 0.000001381 -0.000000665 0.000001397 16 1 0.000004044 -0.000001126 -0.000000143 17 1 -0.000003657 0.000000835 -0.000002060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016355 RMS 0.000003559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005858 RMS 0.000002017 Search for a local minimum. Step number 70 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 DE= -2.59D-07 DEPred=-1.48D-09 R= 1.75D+02 Trust test= 1.75D+02 RLast= 4.02D-04 DXMaxT set to 5.67D-02 ITU= 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 ITU= -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 ITU= -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 ITU= -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00258 0.00543 0.00676 0.01266 0.02654 Eigenvalues --- 0.04691 0.05159 0.05682 0.05903 0.06225 Eigenvalues --- 0.07218 0.07850 0.08258 0.09402 0.12135 Eigenvalues --- 0.13138 0.13779 0.15953 0.18047 0.19421 Eigenvalues --- 0.22479 0.24616 0.24985 0.27715 0.28259 Eigenvalues --- 0.30955 0.32333 0.32692 0.35759 0.36403 Eigenvalues --- 0.37266 0.38699 0.39746 0.40416 0.41996 Eigenvalues --- 0.47592 0.48604 0.51443 0.57439 0.61050 Eigenvalues --- 0.65049 0.73446 0.84748 0.89394 0.92360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.65216 0.21169 -0.00117 0.14686 -0.00954 Iteration 1 RMS(Cart)= 0.00003130 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 2.85239 0.00000 0.00000 0.00001 0.00001 2.85240 R2 2.85238 0.00000 0.00000 -0.00001 -0.00001 2.85237 R3 2.85240 0.00000 0.00000 0.00002 0.00002 2.85242 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85241 R5 2.06010 0.00001 0.00000 0.00001 0.00001 2.06010 R6 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R7 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R8 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R9 2.06010 0.00000 0.00000 0.00001 0.00000 2.06011 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R12 2.06011 0.00000 -0.00001 0.00001 0.00000 2.06011 R13 2.06011 0.00000 -0.00001 0.00001 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 2.06010 0.00000 0.00000 0.00002 0.00001 2.06012 A1 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A2 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A3 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A4 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A5 1.91061 0.00000 0.00000 0.00002 0.00001 1.91062 A6 1.91064 0.00000 0.00000 -0.00001 0.00000 1.91064 A7 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A8 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A9 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A10 1.92065 0.00000 0.00000 -0.00001 0.00000 1.92064 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92068 0.00000 0.00000 0.00000 0.00000 1.92068 A13 1.90052 0.00000 0.00000 0.00000 0.00000 1.90052 A14 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A15 1.90050 0.00000 0.00001 0.00000 0.00001 1.90050 A16 1.92064 0.00000 0.00000 0.00000 0.00001 1.92065 A17 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A18 1.92066 0.00000 0.00000 0.00000 0.00000 1.92067 A19 1.90052 0.00000 0.00000 0.00001 0.00001 1.90053 A20 1.90050 0.00000 -0.00001 0.00002 0.00001 1.90052 A21 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A22 1.92065 0.00000 0.00000 -0.00002 -0.00001 1.92063 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A24 1.92065 0.00000 0.00000 0.00001 0.00001 1.92065 A25 1.90050 0.00000 0.00000 -0.00001 0.00000 1.90050 A26 1.90049 0.00000 -0.00001 0.00000 0.00000 1.90049 A27 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90049 A28 1.92066 0.00000 0.00000 0.00002 0.00003 1.92069 A29 1.92064 0.00000 0.00001 -0.00001 0.00000 1.92064 A30 1.92067 0.00000 -0.00001 0.00001 0.00000 1.92067 D1 -1.04728 0.00000 0.00003 -0.00003 0.00000 -1.04728 D2 1.04710 0.00000 0.00003 -0.00004 -0.00001 1.04708 D3 3.14151 0.00000 0.00003 -0.00004 -0.00001 3.14150 D4 1.04714 0.00000 0.00003 -0.00006 -0.00003 1.04710 D5 3.14152 0.00000 0.00002 -0.00007 -0.00005 3.14147 D6 -1.04725 0.00000 0.00003 -0.00007 -0.00004 -1.04730 D7 3.14154 0.00000 0.00003 -0.00007 -0.00004 3.14150 D8 -1.04727 0.00000 0.00003 -0.00008 -0.00005 -1.04732 D9 1.04715 0.00000 0.00003 -0.00008 -0.00005 1.04710 D10 1.04712 0.00000 0.00001 0.00002 0.00003 1.04715 D11 3.14151 0.00000 0.00001 0.00001 0.00003 3.14153 D12 -1.04727 0.00000 0.00001 0.00002 0.00003 -1.04725 D13 -1.04729 0.00000 0.00002 0.00005 0.00006 -1.04723 D14 1.04710 0.00000 0.00002 0.00005 0.00006 1.04716 D15 3.14150 0.00000 0.00001 0.00005 0.00006 3.14156 D16 3.14150 0.00000 0.00001 0.00006 0.00007 3.14157 D17 -1.04730 0.00000 0.00002 0.00005 0.00007 -1.04723 D18 1.04710 0.00000 0.00001 0.00006 0.00007 1.04717 D19 1.04712 0.00000 0.00003 -0.00003 0.00001 1.04713 D20 3.14152 0.00000 0.00003 -0.00003 0.00000 3.14152 D21 -1.04728 0.00000 0.00003 -0.00002 0.00001 -1.04727 D22 3.14154 0.00000 0.00003 -0.00004 -0.00001 3.14153 D23 -1.04725 0.00000 0.00003 -0.00004 -0.00001 -1.04727 D24 1.04713 0.00000 0.00003 -0.00003 0.00000 1.04713 D25 -1.04727 0.00000 0.00003 -0.00003 -0.00001 -1.04728 D26 1.04712 0.00000 0.00003 -0.00004 -0.00001 1.04711 D27 3.14151 0.00000 0.00003 -0.00003 0.00000 3.14151 D28 1.04721 0.00000 0.00001 -0.00005 -0.00003 1.04718 D29 -3.14157 0.00000 0.00001 -0.00002 -0.00001 -3.14158 D30 -1.04717 0.00000 0.00000 -0.00002 -0.00002 -1.04719 D31 -1.04717 0.00000 0.00001 -0.00008 -0.00007 -1.04724 D32 1.04723 0.00000 0.00001 -0.00006 -0.00004 1.04718 D33 -3.14155 0.00000 0.00000 -0.00006 -0.00005 3.14158 D34 -3.14158 0.00000 0.00002 -0.00007 -0.00005 3.14156 D35 -1.04718 0.00000 0.00002 -0.00004 -0.00002 -1.04720 D36 1.04723 0.00000 0.00001 -0.00004 -0.00004 1.04720 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.373598D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195107 0.073170 0.000000 2 6 0 0.308034 0.784705 -1.232447 3 1 0 -0.060712 1.810563 -1.222987 4 1 0 1.398142 0.779378 -1.222755 5 1 0 -0.060371 0.263330 -2.116136 6 6 0 0.307890 0.784802 1.232433 7 1 0 -0.060730 1.810712 1.222799 8 1 0 -0.060746 0.263583 2.116113 9 1 0 1.398001 0.779333 1.222962 10 6 0 -1.704542 0.073060 -0.000103 11 1 0 -2.057429 -0.442665 -0.893390 12 1 0 -2.057536 -0.442711 0.893115 13 1 0 -2.057565 1.104484 -0.000102 14 6 0 0.308144 -1.349895 0.000113 15 1 0 1.398250 -1.338763 0.000152 16 1 0 -0.060457 -1.854538 0.893380 17 1 0 -0.060340 -1.854646 -0.893145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128919 1.090160 0.000000 4 H 2.128920 1.090164 1.786504 0.000000 5 H 2.128930 1.090165 1.786518 1.786531 0.000000 6 C 1.509410 2.464880 2.686474 2.686378 3.408880 7 H 2.128931 2.686431 2.445786 3.028645 3.680064 8 H 2.128907 3.408874 3.680046 3.680005 4.232249 9 H 2.128919 2.686465 3.028853 2.445717 3.680038 10 C 1.509435 2.464867 2.686362 3.408872 2.686465 11 H 2.128961 2.686412 3.028622 3.680060 2.445767 12 H 2.128950 3.408883 3.680005 4.232271 3.680048 13 H 2.128934 2.686446 2.445694 3.680011 3.028848 14 C 1.509429 2.464898 3.408890 2.686505 2.686412 15 H 2.128929 2.686445 3.680067 2.445817 3.028688 16 H 2.128923 3.408889 4.232254 3.680088 3.680020 17 H 2.128930 2.686447 3.680021 3.028844 2.445716 6 7 8 9 10 6 C 0.000000 7 H 1.090168 0.000000 8 H 1.090161 1.786510 0.000000 9 H 1.090167 1.786516 1.786522 0.000000 10 C 2.464873 2.686454 2.686397 3.408883 0.000000 11 H 3.408890 3.680050 3.680032 4.232284 1.090167 12 H 2.686477 3.028834 2.445760 3.680072 1.090166 13 H 2.686394 2.445729 3.028657 3.680020 1.090165 14 C 2.464862 3.408880 2.686419 2.686403 2.464895 15 H 2.686435 3.680038 3.028774 2.445730 3.408895 16 H 2.686401 3.680023 2.445713 3.028696 2.686440 17 H 3.408865 4.232265 3.680017 3.680016 2.686442 11 12 13 14 15 11 H 0.000000 12 H 1.786505 0.000000 13 H 1.786515 1.786518 0.000000 14 C 2.686513 2.686425 3.408894 0.000000 15 H 3.680099 3.680048 4.232270 1.090163 0.000000 16 H 3.028833 2.445727 3.680022 1.090163 1.786535 17 H 2.445823 3.028708 3.680065 1.090167 1.786505 16 17 16 H 0.000000 17 H 1.786525 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 7 0 -0.000006 -0.000009 0.000002 2 6 0 0.806721 -1.260894 -0.194205 3 1 0 1.628981 -1.267563 0.521541 4 1 0 0.160013 -2.122717 -0.028406 5 1 0 1.197081 -1.276910 -1.211958 6 6 0 -0.547341 0.035545 1.406231 7 1 0 0.285367 0.018719 2.109637 8 1 0 -1.127744 0.949178 1.536067 9 1 0 -1.183607 -0.836316 1.559482 10 6 0 0.883688 1.202559 -0.226508 11 1 0 1.273605 1.167450 -1.243954 12 1 0 0.292136 2.107125 -0.084071 13 1 0 1.705258 1.176732 0.489604 14 6 0 -1.143071 0.022792 -0.985523 15 1 0 -1.774661 -0.849006 -0.813720 16 1 0 -1.718879 0.936504 -0.837097 17 1 0 -0.737495 -0.003143 -1.997106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174902 4.6174258 4.6174085 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 213.0901755024 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= 0.957393 -0.090752 -0.128552 -0.242152 Ang= -33.57 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272382 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -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 7 0.000009400 -0.000024462 -0.000008640 2 6 0.000003259 -0.000005202 0.000011148 3 1 -0.000001511 0.000005707 -0.000003885 4 1 -0.000000439 -0.000002733 -0.000003652 5 1 0.000001109 0.000001698 -0.000000621 6 6 -0.000001873 0.000008418 0.000003479 7 1 0.000002948 -0.000002435 -0.000000695 8 1 0.000002413 -0.000001275 0.000003297 9 1 -0.000001993 -0.000000682 0.000000058 10 6 0.000000147 0.000002510 0.000000570 11 1 -0.000000189 0.000000714 -0.000001676 12 1 0.000001943 0.000003010 0.000002649 13 1 -0.000005244 -0.000000565 -0.000000929 14 6 -0.000011117 0.000013979 -0.000008834 15 1 0.000002749 -0.000000506 0.000004186 16 1 0.000001491 -0.000002971 -0.000000177 17 1 -0.000003095 0.000004795 0.000003721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024462 RMS 0.000005708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017747 RMS 0.000003234 Search for a local minimum. Step number 71 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 DE= 1.11D-06 DEPred=-8.37D-10 R=-1.33D+03 Trust test=-1.33D+03 RLast= 2.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 ITU= 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 ITU= 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 ITU= -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00430 0.00692 0.00848 0.01280 0.02774 Eigenvalues --- 0.03548 0.04481 0.05074 0.05682 0.06209 Eigenvalues --- 0.06780 0.07725 0.08198 0.09579 0.12089 Eigenvalues --- 0.12437 0.14918 0.17924 0.18198 0.19939 Eigenvalues --- 0.22746 0.23139 0.24281 0.27131 0.28849 Eigenvalues --- 0.29664 0.31971 0.34181 0.34932 0.36361 Eigenvalues --- 0.37189 0.39258 0.40235 0.40889 0.44784 Eigenvalues --- 0.46537 0.50180 0.51968 0.58337 0.65891 Eigenvalues --- 0.68314 0.76855 0.85747 0.96749 1.44091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.60325 0.04167 0.30170 0.00178 0.05160 Iteration 1 RMS(Cart)= 0.00003392 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 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85239 R2 2.85237 0.00001 0.00000 -0.00001 -0.00001 2.85236 R3 2.85242 0.00000 -0.00001 0.00000 -0.00001 2.85241 R4 2.85241 -0.00002 -0.00001 -0.00001 -0.00002 2.85239 R5 2.06010 0.00001 0.00000 0.00000 0.00000 2.06011 R6 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R7 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R8 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R9 2.06011 0.00000 0.00000 0.00001 0.00001 2.06011 R10 2.06012 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 -0.00001 0.00001 0.00000 2.06012 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R16 2.06012 0.00000 0.00000 0.00001 0.00000 2.06012 A1 1.91065 0.00000 -0.00001 0.00000 0.00000 1.91065 A2 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A3 1.91065 0.00000 -0.00001 0.00001 0.00000 1.91065 A4 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A5 1.91062 0.00000 -0.00001 0.00002 0.00001 1.91063 A6 1.91064 0.00000 0.00001 -0.00003 -0.00002 1.91061 A7 1.90049 0.00000 0.00000 0.00002 0.00001 1.90050 A8 1.90049 0.00000 0.00000 0.00001 0.00001 1.90050 A9 1.90050 0.00000 0.00000 0.00000 0.00000 1.90051 A10 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A11 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92065 A12 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A13 1.90052 0.00000 0.00000 0.00000 -0.00001 1.90051 A14 1.90049 0.00000 0.00000 0.00000 0.00001 1.90050 A15 1.90050 0.00000 -0.00001 0.00000 -0.00001 1.90049 A16 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A17 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A18 1.92067 0.00000 0.00000 -0.00001 -0.00002 1.92065 A19 1.90053 0.00000 -0.00001 0.00002 0.00001 1.90054 A20 1.90052 0.00000 -0.00001 0.00001 0.00000 1.90052 A21 1.90049 0.00001 0.00001 0.00000 0.00001 1.90051 A22 1.92063 0.00000 0.00001 -0.00002 0.00000 1.92063 A23 1.92065 0.00000 0.00000 0.00000 0.00000 1.92064 A24 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A25 1.90050 0.00000 0.00001 0.00000 0.00001 1.90051 A26 1.90049 0.00001 0.00000 0.00000 0.00000 1.90049 A27 1.90049 -0.00001 0.00001 0.00000 0.00001 1.90051 A28 1.92069 0.00000 -0.00002 -0.00001 -0.00003 1.92066 A29 1.92064 0.00000 0.00000 0.00001 0.00001 1.92064 A30 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 D1 -1.04728 0.00000 0.00003 0.00002 0.00005 -1.04723 D2 1.04708 0.00000 0.00003 0.00005 0.00008 1.04716 D3 3.14150 0.00000 0.00003 0.00003 0.00006 3.14157 D4 1.04710 0.00000 0.00004 0.00002 0.00006 1.04717 D5 3.14147 0.00000 0.00005 0.00005 0.00009 3.14156 D6 -1.04730 0.00000 0.00004 0.00003 0.00007 -1.04722 D7 3.14150 0.00000 0.00005 -0.00001 0.00004 3.14154 D8 -1.04732 0.00000 0.00006 0.00002 0.00007 -1.04725 D9 1.04710 0.00000 0.00005 0.00000 0.00005 1.04715 D10 1.04715 0.00000 0.00001 -0.00001 0.00000 1.04715 D11 3.14153 0.00000 0.00001 0.00001 0.00002 3.14155 D12 -1.04725 0.00000 0.00001 -0.00001 0.00000 -1.04725 D13 -1.04723 0.00000 -0.00001 0.00000 -0.00001 -1.04724 D14 1.04716 0.00000 -0.00001 0.00001 0.00000 1.04716 D15 3.14156 0.00000 -0.00001 -0.00001 -0.00002 3.14154 D16 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14157 D17 -1.04723 0.00000 -0.00001 0.00003 0.00002 -1.04721 D18 1.04717 0.00000 -0.00001 0.00001 0.00000 1.04717 D19 1.04713 0.00000 0.00004 0.00001 0.00005 1.04718 D20 3.14152 0.00000 0.00004 0.00001 0.00005 3.14157 D21 -1.04727 0.00000 0.00004 0.00000 0.00004 -1.04722 D22 3.14153 0.00000 0.00004 0.00001 0.00006 3.14159 D23 -1.04727 0.00000 0.00005 0.00001 0.00006 -1.04721 D24 1.04713 0.00000 0.00005 0.00000 0.00005 1.04718 D25 -1.04728 0.00000 0.00004 0.00002 0.00006 -1.04722 D26 1.04711 0.00000 0.00004 0.00001 0.00006 1.04717 D27 3.14151 0.00000 0.00004 0.00001 0.00005 3.14156 D28 1.04718 0.00000 0.00003 0.00000 0.00003 1.04721 D29 -3.14158 0.00000 0.00001 0.00000 0.00001 -3.14158 D30 -1.04719 0.00000 0.00001 -0.00001 0.00001 -1.04718 D31 -1.04724 0.00000 0.00005 -0.00002 0.00003 -1.04721 D32 1.04718 0.00000 0.00003 -0.00002 0.00000 1.04719 D33 3.14158 0.00000 0.00003 -0.00003 0.00001 3.14159 D34 3.14156 0.00000 0.00004 -0.00001 0.00003 3.14159 D35 -1.04720 0.00000 0.00002 -0.00002 0.00001 -1.04719 D36 1.04720 0.00000 0.00003 -0.00002 0.00001 1.04721 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.326883D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195105 0.073179 0.000000 2 6 0 0.308042 0.784717 -1.232440 3 1 0 -0.060655 1.810595 -1.222963 4 1 0 1.398154 0.779326 -1.222793 5 1 0 -0.060410 0.263384 -2.116137 6 6 0 0.307883 0.784808 1.232434 7 1 0 -0.060743 1.810716 1.222796 8 1 0 -0.060739 0.263577 2.116119 9 1 0 1.397993 0.779333 1.222960 10 6 0 -1.704533 0.073044 -0.000102 11 1 0 -2.057419 -0.442732 -0.893361 12 1 0 -2.057519 -0.442687 0.893141 13 1 0 -2.057587 1.104460 -0.000146 14 6 0 0.308135 -1.349882 0.000106 15 1 0 1.398243 -1.338767 0.000177 16 1 0 -0.060476 -1.854536 0.893367 17 1 0 -0.060337 -1.854635 -0.893158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509421 0.000000 3 H 2.128927 1.090162 0.000000 4 H 2.128929 1.090168 1.786517 0.000000 5 H 2.128933 1.090168 1.786511 1.786524 0.000000 6 C 1.509406 2.464874 2.686454 2.686422 3.408878 7 H 2.128924 2.686421 2.445759 3.028705 3.680042 8 H 2.128912 3.408876 3.680045 3.680040 4.232255 9 H 2.128908 2.686450 3.028811 2.445753 3.680042 10 C 1.509428 2.464872 2.686411 3.408882 2.686442 11 H 2.128960 2.686449 3.028726 3.680072 2.445777 12 H 2.128945 3.408885 3.680033 4.232277 3.680046 13 H 2.128939 2.686445 2.445740 3.680044 3.028786 14 C 1.509421 2.464890 3.408888 2.686475 2.686435 15 H 2.128931 2.686460 3.680073 2.445807 3.028752 16 H 2.128923 3.408889 4.232262 3.680077 3.680041 17 H 2.128934 2.686447 3.680038 3.028796 2.445747 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.090166 1.786523 0.000000 9 H 1.090165 1.786522 1.786515 0.000000 10 C 2.464867 2.686453 2.686402 3.408870 0.000000 11 H 3.408887 3.680063 3.680024 4.232273 1.090168 12 H 2.686446 3.028797 2.445734 3.680038 1.090166 13 H 2.686425 2.445766 3.028707 3.680045 1.090168 14 C 2.464860 3.408874 2.686415 2.686396 2.464863 15 H 2.686432 3.680038 3.028753 2.445720 3.408875 16 H 2.686409 3.680027 2.445715 3.028702 2.686406 17 H 3.408869 4.232264 3.680023 3.680010 2.686425 11 12 13 14 15 11 H 0.000000 12 H 1.786502 0.000000 13 H 1.786515 1.786513 0.000000 14 C 2.686456 2.686416 3.408876 0.000000 15 H 3.680066 3.680032 4.232271 1.090165 0.000000 16 H 3.028757 2.445710 3.680010 1.090168 1.786525 17 H 2.445773 3.028729 3.680044 1.090169 1.786512 16 17 16 H 0.000000 17 H 1.786526 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 7 0 0.000006 -0.000014 0.000000 2 6 0 1.406779 -0.248502 -0.487437 3 1 0 2.101652 -0.067784 0.332895 4 1 0 1.486358 -1.282474 -0.823644 5 1 0 1.619194 0.430435 -1.313506 6 6 0 -0.308152 -0.934098 1.144916 7 1 0 0.400049 -0.748134 1.952588 8 1 0 -1.325366 -0.746705 1.489332 9 1 0 -0.215328 -1.962735 0.795991 10 6 0 -0.124830 1.429220 0.469127 11 1 0 0.099491 2.095181 -0.364324 12 1 0 -1.143478 1.598262 0.818761 13 1 0 0.581913 1.596881 1.282066 14 6 0 -0.973797 -0.246618 -1.126608 15 1 0 -0.875778 -1.280590 -1.457901 16 1 0 -1.985846 -0.064577 -0.764552 17 1 0 -0.742896 0.432321 -1.947702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174925 4.6174577 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 213.0904794724 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= 0.909262 -0.229875 0.036296 -0.345085 Ang= -49.19 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273734 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -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 7 -0.000007580 -0.000003424 -0.000011309 2 6 0.000004094 -0.000001030 0.000002026 3 1 -0.000001945 0.000002353 0.000001660 4 1 -0.000003013 0.000000428 -0.000000094 5 1 0.000001521 -0.000001980 0.000002002 6 6 0.000001264 0.000000394 0.000009834 7 1 0.000000123 -0.000003275 -0.000001743 8 1 0.000000710 0.000002677 0.000000736 9 1 0.000000488 0.000003703 -0.000002276 10 6 -0.000007922 0.000002029 -0.000000054 11 1 0.000005729 -0.000000104 0.000001214 12 1 0.000002813 0.000001338 0.000002805 13 1 0.000003560 -0.000001409 -0.000001364 14 6 -0.000000122 -0.000008125 -0.000002666 15 1 -0.000000766 0.000002686 0.000000463 16 1 0.000002991 -0.000000352 -0.000003581 17 1 -0.000001945 0.000004091 0.000002347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011309 RMS 0.000003582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007860 RMS 0.000002512 Search for a local minimum. Step number 72 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 DE= -1.35D-06 DEPred=-6.33D-10 R= 2.14D+03 TightC=F SS= 1.41D+00 RLast= 2.75D-04 DXNew= 8.4090D-02 8.2580D-04 Trust test= 2.14D+03 RLast= 2.75D-04 DXMaxT set to 5.00D-02 ITU= 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 ITU= -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 ITU= 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 ITU= 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00154 0.00378 0.00905 0.01512 0.02574 Eigenvalues --- 0.03125 0.04402 0.05075 0.05497 0.06327 Eigenvalues --- 0.06762 0.07677 0.08771 0.09336 0.10581 Eigenvalues --- 0.11355 0.16261 0.17668 0.18482 0.19755 Eigenvalues --- 0.20993 0.23752 0.24852 0.27505 0.28144 Eigenvalues --- 0.31188 0.33595 0.33908 0.34480 0.36756 Eigenvalues --- 0.37496 0.39780 0.41167 0.41727 0.45523 Eigenvalues --- 0.48593 0.51075 0.56547 0.61131 0.69751 Eigenvalues --- 0.76137 0.87759 0.89878 1.07129 1.18455 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-5.95561941D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.71059 0.35201 -0.30772 0.24094 0.00417 Iteration 1 RMS(Cart)= 0.00005260 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 2.85239 0.00000 0.00000 0.00000 0.00000 2.85239 R2 2.85236 0.00001 0.00000 -0.00001 0.00000 2.85236 R3 2.85241 0.00000 0.00000 0.00000 0.00000 2.85241 R4 2.85239 0.00000 0.00000 0.00001 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R7 2.06012 0.00000 0.00001 0.00000 0.00001 2.06013 R8 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R9 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R10 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06011 R11 2.06012 0.00000 0.00000 0.00000 0.00000 2.06012 R12 2.06012 0.00000 0.00000 -0.00001 0.00000 2.06011 R13 2.06012 0.00000 0.00001 0.00001 0.00001 2.06013 R14 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R15 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R16 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 A1 1.91065 0.00000 0.00000 0.00002 0.00001 1.91066 A2 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91062 A3 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A4 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A5 1.91063 0.00000 -0.00001 0.00004 0.00003 1.91066 A6 1.91061 0.00000 0.00001 -0.00006 -0.00005 1.91056 A7 1.90050 0.00000 -0.00001 -0.00001 -0.00002 1.90049 A8 1.90050 0.00000 0.00000 0.00002 0.00001 1.90051 A9 1.90051 0.00000 0.00001 -0.00001 0.00001 1.90051 A10 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A11 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92064 A12 1.92066 0.00000 0.00000 0.00000 -0.00001 1.92065 A13 1.90051 0.00000 0.00000 -0.00001 -0.00002 1.90050 A14 1.90050 0.00000 -0.00001 -0.00001 -0.00002 1.90048 A15 1.90049 0.00000 0.00000 -0.00002 -0.00002 1.90047 A16 1.92066 0.00000 0.00001 0.00003 0.00003 1.92069 A17 1.92066 0.00000 0.00000 0.00002 0.00002 1.92068 A18 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A19 1.90054 -0.00001 -0.00001 -0.00001 -0.00002 1.90051 A20 1.90052 0.00000 0.00000 0.00002 0.00001 1.90053 A21 1.90051 0.00000 0.00000 0.00001 0.00001 1.90052 A22 1.92063 0.00000 0.00001 -0.00005 -0.00004 1.92059 A23 1.92064 0.00000 0.00000 0.00002 0.00002 1.92067 A24 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A25 1.90051 0.00000 0.00000 -0.00003 -0.00003 1.90048 A26 1.90049 0.00000 0.00000 0.00001 0.00001 1.90051 A27 1.90051 -0.00001 0.00000 -0.00004 -0.00003 1.90047 A28 1.92066 0.00000 0.00000 0.00001 0.00000 1.92067 A29 1.92064 0.00000 -0.00001 0.00003 0.00002 1.92066 A30 1.92066 0.00000 0.00000 0.00002 0.00003 1.92068 D1 -1.04723 0.00000 0.00000 -0.00004 -0.00004 -1.04727 D2 1.04716 0.00000 -0.00001 -0.00002 -0.00003 1.04713 D3 3.14157 0.00000 -0.00001 -0.00002 -0.00003 3.14154 D4 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04714 D5 3.14156 0.00000 -0.00002 0.00000 -0.00002 3.14154 D6 -1.04722 0.00000 -0.00001 0.00000 -0.00001 -1.04724 D7 3.14154 0.00000 0.00001 -0.00010 -0.00009 3.14145 D8 -1.04725 0.00000 0.00000 -0.00008 -0.00008 -1.04733 D9 1.04715 0.00000 0.00000 -0.00008 -0.00008 1.04708 D10 1.04715 0.00000 0.00001 -0.00001 0.00000 1.04715 D11 3.14155 0.00000 0.00001 0.00001 0.00002 3.14158 D12 -1.04725 0.00000 0.00001 -0.00001 0.00000 -1.04725 D13 -1.04724 0.00000 0.00001 -0.00001 0.00000 -1.04724 D14 1.04716 0.00000 0.00001 0.00000 0.00002 1.04718 D15 3.14154 0.00000 0.00001 -0.00002 -0.00001 3.14153 D16 3.14157 0.00000 0.00000 0.00003 0.00004 -3.14157 D17 -1.04721 0.00000 0.00001 0.00005 0.00006 -1.04715 D18 1.04717 0.00000 0.00000 0.00003 0.00003 1.04720 D19 1.04718 0.00000 0.00003 0.00009 0.00012 1.04730 D20 3.14157 0.00000 0.00003 0.00004 0.00007 -3.14155 D21 -1.04722 0.00000 0.00004 0.00006 0.00010 -1.04713 D22 3.14159 0.00000 0.00003 0.00011 0.00014 -3.14146 D23 -1.04721 0.00000 0.00003 0.00006 0.00009 -1.04712 D24 1.04718 0.00000 0.00003 0.00008 0.00011 1.04730 D25 -1.04722 0.00000 0.00002 0.00013 0.00015 -1.04707 D26 1.04717 0.00000 0.00003 0.00007 0.00010 1.04727 D27 3.14156 0.00000 0.00003 0.00010 0.00013 -3.14150 D28 1.04721 0.00000 0.00000 0.00003 0.00003 1.04723 D29 -3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14155 D30 -1.04718 0.00000 0.00000 0.00004 0.00004 -1.04714 D31 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04723 D32 1.04719 0.00000 0.00000 -0.00002 -0.00002 1.04717 D33 3.14159 0.00000 0.00001 -0.00001 0.00000 3.14159 D34 3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D35 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04721 D36 1.04721 0.00000 0.00001 -0.00001 0.00000 1.04721 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-6.673903D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195084 0.073195 0.000015 2 6 0 0.308051 0.784731 -1.232432 3 1 0 -0.060694 1.810592 -1.222963 4 1 0 1.398170 0.779382 -1.222787 5 1 0 -0.060378 0.263375 -2.116130 6 6 0 0.307897 0.784818 1.232454 7 1 0 -0.060744 1.810716 1.222806 8 1 0 -0.060715 0.263552 2.116127 9 1 0 1.398006 0.779334 1.222962 10 6 0 -1.704513 0.073039 -0.000098 11 1 0 -2.057362 -0.442861 -0.893300 12 1 0 -2.057511 -0.442624 0.893179 13 1 0 -2.057594 1.104452 -0.000255 14 6 0 0.308104 -1.349886 0.000097 15 1 0 1.398208 -1.338783 0.000165 16 1 0 -0.060514 -1.854553 0.893354 17 1 0 -0.060398 -1.854579 -0.893195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509422 0.000000 3 H 2.128916 1.090162 0.000000 4 H 2.128944 1.090175 1.786527 0.000000 5 H 2.128940 1.090171 1.786512 1.786529 0.000000 6 C 1.509405 2.464886 2.686474 2.686435 3.408892 7 H 2.128907 2.686420 2.445769 3.028697 3.680049 8 H 2.128901 3.408880 3.680061 3.680051 4.232257 9 H 2.128888 2.686446 3.028835 2.445749 3.680032 10 C 1.509429 2.464866 2.686379 3.408890 2.686448 11 H 2.128945 2.686479 3.028764 3.680101 2.445819 12 H 2.128954 3.408886 3.679988 4.232298 3.680071 13 H 2.128952 2.686402 2.445661 3.680022 3.028731 14 C 1.509423 2.464897 3.408886 2.686535 2.686412 15 H 2.128910 2.686456 3.680081 2.445860 3.028711 16 H 2.128937 3.408904 4.232267 3.680140 3.680030 17 H 2.128914 2.686409 3.679976 3.028829 2.445670 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 H 1.090170 1.786544 0.000000 9 H 1.090164 1.786532 1.786516 0.000000 10 C 2.464874 2.686446 2.686405 3.408863 0.000000 11 H 3.408882 3.680081 3.679982 4.232244 1.090168 12 H 2.686424 3.028741 2.445706 3.680018 1.090164 13 H 2.686500 2.445833 3.028813 3.680099 1.090174 14 C 2.464887 3.408881 2.686409 2.686422 2.464821 15 H 2.686447 3.680046 3.028734 2.445742 3.408830 16 H 2.686447 3.680045 2.445718 3.028743 2.686373 17 H 3.408877 4.232239 3.680013 3.680022 2.686344 11 12 13 14 15 11 H 0.000000 12 H 1.786479 0.000000 13 H 1.786535 1.786523 0.000000 14 C 2.686314 2.686421 3.408856 0.000000 15 H 3.679935 3.680024 4.232253 1.090161 0.000000 16 H 3.028599 2.445719 3.680024 1.090173 1.786527 17 H 2.445571 3.028731 3.679945 1.090174 1.786525 16 17 16 H 0.000000 17 H 1.786549 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 7 0 0.000027 -0.000020 -0.000014 2 6 0 1.139077 0.956978 -0.255109 3 1 0 1.828254 0.918295 0.588687 4 1 0 1.651663 0.659686 -1.170181 5 1 0 0.736375 1.964307 -0.362777 6 6 0 0.543400 -1.400086 0.151192 7 1 0 1.237277 -1.420521 0.991771 8 1 0 -0.286427 -2.082802 0.334924 9 1 0 1.060492 -1.679059 -0.767094 10 6 0 -0.719315 0.399899 1.265288 11 1 0 -1.107685 1.411513 1.145828 12 1 0 -1.539286 -0.296832 1.440426 13 1 0 -0.015655 0.365583 2.097252 14 6 0 -0.963170 0.043210 -1.161366 15 1 0 -0.434369 -0.246961 -2.069453 16 1 0 -1.781284 -0.650729 -0.967423 17 1 0 -1.349504 1.057665 -1.261895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175309 4.6174865 4.6173784 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 213.0905254878 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= 0.876296 -0.370727 -0.023201 -0.306804 Ang= -57.60 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271722 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -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 7 -0.000007760 -0.000001895 -0.000024527 2 6 0.000000749 -0.000014949 0.000005434 3 1 0.000002242 0.000005550 -0.000003778 4 1 -0.000005425 0.000002139 0.000000337 5 1 -0.000000172 0.000001042 0.000007375 6 6 -0.000000303 -0.000004787 0.000004719 7 1 0.000001948 -0.000000772 0.000004620 8 1 0.000002894 0.000005981 -0.000002383 9 1 -0.000000886 0.000003350 0.000001814 10 6 -0.000006018 0.000005980 0.000000645 11 1 -0.000000941 0.000001676 -0.000001501 12 1 0.000000697 0.000001782 0.000004260 13 1 0.000003145 -0.000005681 0.000000543 14 6 0.000002321 0.000007343 -0.000000116 15 1 0.000002681 -0.000005947 -0.000000411 16 1 0.000000485 -0.000002759 -0.000004377 17 1 0.000004342 0.000001948 0.000007344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024527 RMS 0.000005501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011449 RMS 0.000003638 Search for a local minimum. Step number 73 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 DE= 2.01D-06 DEPred=-6.67D-10 R=-3.01D+03 Trust test=-3.01D+03 RLast= 4.05D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 ITU= 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 ITU= -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 ITU= 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00177 0.00334 0.00718 0.00963 0.01365 Eigenvalues --- 0.03595 0.03922 0.04337 0.05465 0.05704 Eigenvalues --- 0.07184 0.07439 0.08397 0.08900 0.10192 Eigenvalues --- 0.13647 0.14527 0.17092 0.18073 0.19107 Eigenvalues --- 0.20156 0.22992 0.24246 0.26914 0.28669 Eigenvalues --- 0.29689 0.31688 0.33256 0.35848 0.36569 Eigenvalues --- 0.37942 0.38956 0.40239 0.41502 0.42438 Eigenvalues --- 0.44850 0.50040 0.51817 0.58013 0.63210 Eigenvalues --- 0.67984 0.75818 0.82838 0.91900 1.02847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-1.75183199D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.24621 0.16361 0.05339 0.26005 0.27673 Iteration 1 RMS(Cart)= 0.00005323 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 2.85239 -0.00001 -0.00001 0.00001 -0.00001 2.85239 R2 2.85236 0.00001 0.00001 0.00001 0.00002 2.85238 R3 2.85241 0.00000 -0.00001 0.00000 -0.00001 2.85240 R4 2.85240 0.00000 -0.00001 0.00000 -0.00001 2.85239 R5 2.06011 0.00000 0.00000 0.00001 0.00000 2.06011 R6 2.06013 -0.00001 -0.00002 -0.00001 -0.00002 2.06011 R7 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R8 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R9 2.06012 -0.00001 -0.00001 -0.00001 -0.00002 2.06010 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06013 0.00000 -0.00001 0.00000 -0.00002 2.06011 R16 2.06013 -0.00001 -0.00002 0.00000 -0.00001 2.06012 A1 1.91066 0.00000 -0.00002 -0.00001 -0.00002 1.91064 A2 1.91062 0.00000 0.00001 0.00000 0.00002 1.91063 A3 1.91066 0.00000 -0.00001 0.00000 -0.00002 1.91064 A4 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91063 A5 1.91066 0.00000 -0.00004 0.00002 -0.00002 1.91064 A6 1.91056 0.00001 0.00006 0.00000 0.00006 1.91062 A7 1.90049 0.00001 0.00000 0.00002 0.00002 1.90051 A8 1.90051 0.00000 -0.00001 -0.00001 -0.00002 1.90049 A9 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A10 1.92066 0.00000 -0.00001 -0.00001 -0.00002 1.92064 A11 1.92064 0.00000 0.00001 0.00002 0.00003 1.92067 A12 1.92065 0.00000 0.00001 -0.00001 0.00000 1.92065 A13 1.90050 0.00001 0.00002 0.00001 0.00003 1.90052 A14 1.90048 0.00000 0.00002 -0.00001 0.00000 1.90048 A15 1.90047 0.00000 0.00002 0.00000 0.00002 1.90049 A16 1.92069 -0.00001 -0.00004 0.00000 -0.00004 1.92066 A17 1.92068 0.00000 -0.00002 -0.00001 -0.00003 1.92065 A18 1.92065 0.00000 0.00001 0.00001 0.00002 1.92066 A19 1.90051 0.00000 0.00000 0.00001 0.00001 1.90053 A20 1.90053 0.00000 -0.00002 -0.00001 -0.00003 1.90050 A21 1.90052 0.00000 0.00000 -0.00002 -0.00002 1.90049 A22 1.92059 0.00000 0.00004 0.00002 0.00006 1.92065 A23 1.92067 0.00000 -0.00002 0.00001 -0.00001 1.92066 A24 1.92065 0.00000 0.00000 -0.00001 -0.00001 1.92064 A25 1.90048 0.00001 0.00002 -0.00002 0.00000 1.90048 A26 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90051 A27 1.90047 0.00000 0.00003 -0.00003 0.00000 1.90048 A28 1.92067 0.00000 0.00000 0.00001 0.00000 1.92067 A29 1.92066 0.00000 -0.00002 0.00002 0.00000 1.92066 A30 1.92068 0.00000 -0.00002 0.00000 -0.00002 1.92067 D1 -1.04727 0.00000 0.00001 0.00007 0.00009 -1.04718 D2 1.04713 0.00000 0.00000 0.00006 0.00006 1.04719 D3 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D4 1.04714 0.00000 0.00001 0.00005 0.00006 1.04721 D5 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D6 -1.04724 0.00000 0.00000 0.00002 0.00002 -1.04722 D7 3.14145 0.00000 0.00008 0.00005 0.00013 3.14159 D8 -1.04733 0.00000 0.00007 0.00004 0.00011 -1.04722 D9 1.04708 0.00000 0.00007 0.00002 0.00009 1.04716 D10 1.04715 0.00000 0.00000 0.00003 0.00003 1.04718 D11 3.14158 0.00000 -0.00003 0.00002 0.00000 3.14158 D12 -1.04725 0.00000 0.00001 0.00003 0.00003 -1.04722 D13 -1.04724 0.00000 -0.00001 0.00004 0.00003 -1.04722 D14 1.04718 0.00000 -0.00003 0.00003 0.00000 1.04718 D15 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D16 -3.14157 0.00000 -0.00005 0.00003 -0.00002 3.14159 D17 -1.04715 0.00000 -0.00008 0.00003 -0.00005 -1.04720 D18 1.04720 0.00000 -0.00005 0.00003 -0.00001 1.04719 D19 1.04730 0.00000 -0.00010 0.00001 -0.00009 1.04721 D20 -3.14155 0.00000 -0.00006 0.00003 -0.00002 -3.14157 D21 -1.04713 0.00000 -0.00007 0.00001 -0.00007 -1.04720 D22 -3.14146 0.00000 -0.00011 -0.00001 -0.00012 -3.14158 D23 -1.04712 0.00000 -0.00007 0.00002 -0.00005 -1.04717 D24 1.04730 0.00000 -0.00009 -0.00001 -0.00010 1.04720 D25 -1.04707 0.00000 -0.00012 0.00001 -0.00011 -1.04718 D26 1.04727 0.00000 -0.00008 0.00003 -0.00005 1.04722 D27 -3.14150 0.00000 -0.00010 0.00000 -0.00009 -3.14159 D28 1.04723 0.00000 -0.00001 0.00003 0.00002 1.04726 D29 -3.14155 0.00000 -0.00001 0.00004 0.00003 -3.14153 D30 -1.04714 0.00000 -0.00002 0.00003 0.00001 -1.04712 D31 -1.04723 0.00000 0.00004 0.00003 0.00007 -1.04716 D32 1.04717 0.00000 0.00004 0.00004 0.00008 1.04725 D33 3.14159 0.00000 0.00003 0.00003 0.00006 -3.14154 D34 3.14158 0.00000 0.00003 0.00004 0.00007 -3.14154 D35 -1.04721 0.00000 0.00003 0.00004 0.00007 -1.04714 D36 1.04721 0.00000 0.00002 0.00004 0.00006 1.04727 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.704711D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195112 0.073171 -0.000001 2 6 0 0.308040 0.784705 -1.232438 3 1 0 -0.060616 1.810599 -1.222945 4 1 0 1.398147 0.779286 -1.222793 5 1 0 -0.060418 0.263376 -2.116128 6 6 0 0.307877 0.784817 1.232431 7 1 0 -0.060766 1.810715 1.222805 8 1 0 -0.060731 0.263577 2.116108 9 1 0 1.397986 0.779370 1.222942 10 6 0 -1.704537 0.073039 -0.000093 11 1 0 -2.057420 -0.442765 -0.893334 12 1 0 -2.057503 -0.442650 0.893179 13 1 0 -2.057574 1.104456 -0.000163 14 6 0 0.308132 -1.349887 0.000096 15 1 0 1.398238 -1.338743 0.000217 16 1 0 -0.060508 -1.854576 0.893320 17 1 0 -0.060307 -1.854591 -0.893205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509419 0.000000 3 H 2.128929 1.090163 0.000000 4 H 2.128919 1.090163 1.786504 0.000000 5 H 2.128924 1.090162 1.786525 1.786512 0.000000 6 C 1.509413 2.464869 2.686427 2.686418 3.408870 7 H 2.128935 2.686435 2.445751 3.028733 3.680045 8 H 2.128903 3.408860 3.680021 3.680019 4.232236 9 H 2.128913 2.686429 3.028748 2.445735 3.680025 10 C 1.509425 2.464876 2.686440 3.408875 2.686440 11 H 2.128949 2.686462 3.028782 3.680067 2.445788 12 H 2.128929 3.408877 3.680037 4.232255 3.680048 13 H 2.128923 2.686424 2.445747 3.680023 3.028755 14 C 1.509419 2.464878 3.408881 2.686441 2.686420 15 H 2.128911 2.686448 3.680045 2.445772 3.028759 16 H 2.128931 3.408883 4.232267 3.680059 3.680014 17 H 2.128909 2.686381 3.679992 3.028700 2.445675 6 7 8 9 10 6 C 0.000000 7 H 1.090164 0.000000 8 H 1.090160 1.786513 0.000000 9 H 1.090164 1.786513 1.786518 0.000000 10 C 2.464864 2.686444 2.686393 3.408866 0.000000 11 H 3.408881 3.680061 3.680003 4.232265 1.090165 12 H 2.686409 3.028741 2.445692 3.680011 1.090163 13 H 2.686414 2.445751 3.028707 3.680023 1.090163 14 C 2.464875 3.408887 2.686416 2.686423 2.464864 15 H 2.686400 3.680013 3.028698 2.445702 3.408862 16 H 2.686467 3.680071 2.445768 3.028783 2.686395 17 H 3.408866 4.232254 3.680027 3.680007 2.686429 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 H 1.786518 1.786505 0.000000 14 C 2.686433 2.686429 3.408866 0.000000 15 H 3.680052 3.680014 4.232240 1.090163 0.000000 16 H 3.028696 2.445715 3.680008 1.090163 1.786521 17 H 2.445754 3.028785 3.680022 1.090166 1.786521 16 17 16 H 0.000000 17 H 1.786525 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 7 0 0.000006 0.000002 -0.000006 2 6 0 1.259390 0.569017 0.607051 3 1 0 1.727094 -0.193983 1.229578 4 1 0 1.936267 0.863164 -0.195303 5 1 0 0.998289 1.437039 1.212706 6 6 0 0.346760 -1.203695 -0.842148 7 1 0 0.821554 -1.952945 -0.208388 8 1 0 -0.568733 -1.606762 -1.275575 9 1 0 1.030703 -0.895770 -1.633262 10 6 0 -0.947376 -0.411950 1.100507 11 1 0 -1.191381 0.463663 1.702357 12 1 0 -1.852802 -0.821193 0.651977 13 1 0 -0.462546 -1.167337 1.719203 14 6 0 -0.658780 1.046629 -0.865406 15 1 0 0.032965 1.337041 -1.656358 16 1 0 -1.566492 0.626112 -1.298626 17 1 0 -0.904925 1.910946 -0.248291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174905 4.6174733 4.6174503 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 213.0907988860 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= 0.916306 -0.379611 0.087859 0.092515 Ang= -47.22 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271877 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -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 7 0.000012055 -0.000008926 0.000004285 2 6 0.000001520 -0.000000352 0.000000342 3 1 0.000000231 0.000001541 -0.000002487 4 1 -0.000000304 -0.000001453 -0.000001613 5 1 0.000001550 0.000002601 0.000000036 6 6 -0.000006840 -0.000001171 -0.000004373 7 1 0.000001228 -0.000004747 0.000001038 8 1 0.000002303 0.000002209 0.000003233 9 1 0.000003143 -0.000001042 0.000005479 10 6 0.000000852 0.000008426 0.000000893 11 1 -0.000008517 -0.000001158 0.000000114 12 1 -0.000001272 -0.000002146 -0.000002204 13 1 -0.000003104 0.000001570 -0.000001955 14 6 0.000001072 0.000003490 -0.000008661 15 1 -0.000001243 0.000001456 0.000001196 16 1 0.000000091 -0.000001743 0.000000034 17 1 -0.000002763 0.000001443 0.000004644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012055 RMS 0.000003767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012041 RMS 0.000002928 Search for a local minimum. Step number 74 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 DE= -1.55D-07 DEPred=-1.70D-09 R= 9.08D+01 Trust test= 9.08D+01 RLast= 4.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 ITU= -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 ITU= 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 ITU= -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00003 0.00325 0.00361 0.00720 0.00997 Eigenvalues --- 0.01996 0.02787 0.03283 0.03724 0.04289 Eigenvalues --- 0.05332 0.06242 0.06559 0.07341 0.09808 Eigenvalues --- 0.09988 0.14360 0.14631 0.15756 0.17719 Eigenvalues --- 0.19033 0.21418 0.23473 0.23915 0.25675 Eigenvalues --- 0.26887 0.30357 0.32589 0.34371 0.35492 Eigenvalues --- 0.36577 0.37724 0.40231 0.41198 0.43129 Eigenvalues --- 0.46585 0.47503 0.51697 0.58229 0.62531 Eigenvalues --- 0.67823 0.81678 0.84070 1.02084 1.38591 Eigenvalue 1 is 3.18D-05 Eigenvector: D2 D5 D8 D1 D4 1 -0.37730 -0.35422 -0.33724 -0.29792 -0.27483 D7 D3 D6 D9 D30 1 -0.25785 -0.23714 -0.21405 -0.19707 0.19485 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-8.91636878D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.74959 0.10240 -0.88238 0.29347 -0.26309 Iteration 1 RMS(Cart)= 0.00050205 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85239 0.00001 0.00000 -0.00011 -0.00011 2.85228 R2 2.85238 0.00000 0.00001 0.00010 0.00011 2.85248 R3 2.85240 0.00001 0.00000 -0.00003 -0.00003 2.85237 R4 2.85239 -0.00001 0.00000 0.00008 0.00008 2.85247 R5 2.06011 0.00000 0.00000 -0.00009 -0.00008 2.06003 R6 2.06011 0.00000 0.00000 0.00005 0.00005 2.06016 R7 2.06011 0.00000 -0.00001 -0.00001 -0.00002 2.06009 R8 2.06011 0.00000 0.00000 -0.00005 -0.00005 2.06006 R9 2.06010 0.00000 -0.00001 -0.00015 -0.00016 2.05994 R10 2.06011 0.00000 0.00000 -0.00016 -0.00016 2.05995 R11 2.06011 0.00000 0.00000 -0.00011 -0.00011 2.06000 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R13 2.06011 0.00000 0.00000 -0.00003 -0.00004 2.06007 R14 2.06011 0.00000 0.00000 0.00007 0.00006 2.06017 R15 2.06011 0.00000 -0.00001 0.00012 0.00011 2.06022 R16 2.06012 0.00000 0.00000 -0.00007 -0.00007 2.06005 A1 1.91064 0.00000 0.00000 -0.00026 -0.00027 1.91037 A2 1.91063 0.00000 0.00000 0.00024 0.00024 1.91088 A3 1.91064 0.00000 0.00000 -0.00015 -0.00015 1.91049 A4 1.91063 0.00000 -0.00001 -0.00010 -0.00011 1.91052 A5 1.91064 0.00000 0.00002 0.00036 0.00037 1.91102 A6 1.91062 0.00000 0.00000 -0.00009 -0.00009 1.91053 A7 1.90051 0.00000 0.00000 0.00035 0.00035 1.90086 A8 1.90049 0.00000 -0.00001 -0.00014 -0.00014 1.90035 A9 1.90050 0.00000 0.00000 -0.00020 -0.00020 1.90030 A10 1.92064 0.00000 -0.00001 0.00009 0.00008 1.92071 A11 1.92067 0.00000 0.00002 0.00019 0.00022 1.92089 A12 1.92065 0.00000 0.00000 -0.00030 -0.00030 1.92035 A13 1.90052 0.00000 0.00001 -0.00015 -0.00015 1.90038 A14 1.90048 0.00001 -0.00002 0.00025 0.00024 1.90072 A15 1.90049 0.00001 0.00000 0.00026 0.00026 1.90075 A16 1.92066 0.00000 0.00000 -0.00013 -0.00013 1.92052 A17 1.92065 0.00000 0.00000 -0.00024 -0.00024 1.92041 A18 1.92066 -0.00001 0.00001 0.00002 0.00003 1.92070 A19 1.90053 0.00001 -0.00001 0.00011 0.00011 1.90063 A20 1.90050 0.00000 -0.00001 -0.00002 -0.00003 1.90048 A21 1.90049 0.00000 -0.00001 -0.00028 -0.00029 1.90020 A22 1.92065 -0.00001 0.00001 0.00007 0.00008 1.92073 A23 1.92066 -0.00001 0.00001 0.00011 0.00012 1.92078 A24 1.92064 0.00000 0.00000 0.00000 0.00000 1.92064 A25 1.90048 0.00000 -0.00002 0.00003 0.00001 1.90050 A26 1.90051 0.00000 0.00001 -0.00028 -0.00026 1.90025 A27 1.90048 0.00000 -0.00003 0.00019 0.00016 1.90064 A28 1.92067 0.00000 0.00001 -0.00005 -0.00004 1.92063 A29 1.92066 0.00000 0.00002 0.00028 0.00030 1.92096 A30 1.92067 0.00000 0.00001 -0.00019 -0.00018 1.92049 D1 -1.04718 0.00000 0.00003 0.00115 0.00118 -1.04600 D2 1.04719 0.00000 0.00001 0.00139 0.00140 1.04859 D3 3.14158 0.00000 0.00000 0.00083 0.00083 -3.14078 D4 1.04721 0.00000 0.00002 0.00102 0.00103 1.04824 D5 3.14158 0.00000 0.00000 0.00125 0.00125 -3.14036 D6 -1.04722 0.00000 -0.00001 0.00069 0.00068 -1.04654 D7 3.14159 0.00000 0.00001 0.00096 0.00098 -3.14062 D8 -1.04722 0.00000 -0.00001 0.00120 0.00119 -1.04603 D9 1.04716 0.00000 -0.00001 0.00064 0.00062 1.04779 D10 1.04718 0.00000 0.00003 -0.00008 -0.00006 1.04712 D11 3.14158 0.00000 0.00002 -0.00019 -0.00016 3.14141 D12 -1.04722 0.00000 0.00003 0.00014 0.00017 -1.04705 D13 -1.04722 0.00000 0.00004 -0.00016 -0.00012 -1.04734 D14 1.04718 0.00000 0.00003 -0.00026 -0.00023 1.04695 D15 3.14157 0.00000 0.00004 0.00006 0.00010 -3.14151 D16 3.14159 0.00000 0.00003 -0.00020 -0.00017 3.14142 D17 -1.04720 0.00000 0.00003 -0.00031 -0.00028 -1.04748 D18 1.04719 0.00000 0.00003 0.00002 0.00005 1.04725 D19 1.04721 0.00000 0.00004 -0.00005 -0.00002 1.04720 D20 -3.14157 0.00000 0.00004 0.00008 0.00012 -3.14144 D21 -1.04720 0.00000 0.00003 -0.00009 -0.00006 -1.04726 D22 -3.14158 0.00000 0.00003 -0.00029 -0.00026 3.14135 D23 -1.04717 0.00000 0.00003 -0.00015 -0.00012 -1.04729 D24 1.04720 0.00000 0.00002 -0.00033 -0.00030 1.04689 D25 -1.04718 0.00000 0.00004 0.00003 0.00007 -1.04711 D26 1.04722 0.00000 0.00004 0.00017 0.00021 1.04744 D27 -3.14159 0.00000 0.00004 -0.00001 0.00003 -3.14156 D28 1.04726 0.00000 0.00003 -0.00025 -0.00023 1.04703 D29 -3.14153 0.00000 0.00004 -0.00045 -0.00042 3.14124 D30 -1.04712 0.00000 0.00004 -0.00073 -0.00069 -1.04782 D31 -1.04716 0.00000 0.00002 -0.00006 -0.00004 -1.04720 D32 1.04725 0.00000 0.00003 -0.00026 -0.00023 1.04702 D33 -3.14154 0.00000 0.00003 -0.00054 -0.00051 3.14114 D34 -3.14154 0.00000 0.00003 -0.00010 -0.00008 3.14157 D35 -1.04714 0.00000 0.00003 -0.00030 -0.00027 -1.04740 D36 1.04727 0.00000 0.00004 -0.00058 -0.00054 1.04672 Item Value Threshold Converged? Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002189 0.000006 NO RMS Displacement 0.000502 0.000004 NO Predicted change in Energy=-4.061499D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195153 0.073107 -0.000020 2 6 0 0.308157 0.784782 -1.232243 3 1 0 -0.059457 1.811001 -1.222478 4 1 0 1.398286 0.778191 -1.222937 5 1 0 -0.060823 0.263825 -2.115922 6 6 0 0.307664 0.785025 1.232395 7 1 0 -0.061143 1.810832 1.222432 8 1 0 -0.060923 0.264164 2.116200 9 1 0 1.397693 0.780025 1.223146 10 6 0 -1.704563 0.072759 -0.000030 11 1 0 -2.057512 -0.442920 -0.893244 12 1 0 -2.057378 -0.442984 0.893262 13 1 0 -2.057443 1.104210 0.000111 14 6 0 0.308176 -1.349968 -0.000257 15 1 0 1.398315 -1.338783 -0.000272 16 1 0 -0.060319 -1.854576 0.893144 17 1 0 -0.060650 -1.854790 -0.893290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509362 0.000000 3 H 2.129106 1.090119 0.000000 4 H 2.128782 1.090188 1.786536 0.000000 5 H 2.128722 1.090152 1.786616 1.786335 0.000000 6 C 1.509470 2.464638 2.685853 2.686663 3.408615 7 H 2.128858 2.685998 2.444910 3.029209 3.679380 8 H 2.129062 3.408714 3.679603 3.680129 4.232121 9 H 2.129090 2.686269 3.027750 2.446083 3.680096 10 C 1.509410 2.465029 2.687422 3.408930 2.686147 11 H 2.128970 2.686738 3.029980 3.679993 2.445648 12 H 2.128893 3.408949 3.680827 4.232159 3.679809 13 H 2.128684 2.686409 2.446676 3.680244 3.028256 14 C 1.509464 2.464740 3.408914 2.685580 2.686358 15 H 2.128984 2.686210 3.679677 2.444685 3.028763 16 H 2.128822 3.408703 4.232294 3.679237 3.679959 17 H 2.129040 2.686680 3.680542 3.028160 2.446090 6 7 8 9 10 6 C 0.000000 7 H 1.090137 0.000000 8 H 1.090075 1.786338 0.000000 9 H 1.090079 1.786271 1.786399 0.000000 10 C 2.464803 2.686288 2.686376 3.408867 0.000000 11 H 3.408849 3.679806 3.680093 4.232392 1.090105 12 H 2.686343 3.028695 2.445703 3.679957 1.090156 13 H 2.685914 2.445117 3.028134 3.679521 1.090144 14 C 2.465284 3.409109 2.687201 2.687123 2.464806 15 H 2.686922 3.680366 3.029566 2.446651 3.408856 16 H 2.686633 3.680170 2.446411 3.029162 2.686246 17 H 3.409225 4.232383 3.680624 3.680804 2.686226 11 12 13 14 15 11 H 0.000000 12 H 1.786506 0.000000 13 H 1.786531 1.786484 0.000000 14 C 2.686381 2.686418 3.408686 0.000000 15 H 3.680042 3.680037 4.232077 1.090196 0.000000 16 H 3.028652 2.445575 3.679732 1.090222 1.786574 17 H 2.445575 3.028512 3.679813 1.090131 1.786707 16 17 16 H 0.000000 17 H 1.786434 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 7 0 -0.000043 -0.000019 -0.000009 2 6 0 0.205616 1.137592 0.970414 3 1 0 1.084048 0.927014 1.580638 4 1 0 0.353926 2.059232 0.407304 5 1 0 -0.677391 1.225002 1.603731 6 6 0 1.216619 -0.133469 -0.883425 7 1 0 2.086424 -0.334933 -0.257926 8 1 0 1.058672 -0.956957 -1.579976 9 1 0 1.358740 0.797819 -1.431856 10 6 0 -0.208658 -1.283764 0.766018 11 1 0 -1.088604 -1.177253 1.400588 12 1 0 -0.355921 -2.098195 0.056472 13 1 0 0.672578 -1.476303 1.378201 14 6 0 -1.213614 0.279651 -0.852953 15 1 0 -1.053099 1.207960 -1.401591 16 1 0 -1.352959 -0.547011 -1.549946 17 1 0 -2.085890 0.373698 -0.205902 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181639 4.6176977 4.6164828 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 213.0910034363 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= 0.872936 -0.118701 0.078363 -0.466640 Ang= -58.40 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273276 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -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 7 0.000027669 -0.000004684 0.000010104 2 6 0.000046841 -0.000077011 -0.000049052 3 1 -0.000029350 0.000014534 0.000011041 4 1 -0.000012191 0.000023572 0.000004870 5 1 -0.000016562 0.000023884 -0.000023096 6 6 -0.000032980 0.000005467 -0.000019859 7 1 -0.000015488 0.000017488 -0.000004469 8 1 -0.000020853 -0.000049130 0.000034368 9 1 0.000056105 -0.000030347 -0.000021065 10 6 0.000029184 0.000062109 0.000027907 11 1 -0.000009405 -0.000014049 -0.000031709 12 1 -0.000001779 -0.000006054 0.000002276 13 1 -0.000034052 0.000004758 -0.000009906 14 6 0.000001650 0.000023079 0.000138495 15 1 -0.000024329 -0.000010402 -0.000012839 16 1 0.000025388 0.000002769 -0.000025451 17 1 0.000010151 0.000014015 -0.000031615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138495 RMS 0.000033321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058169 RMS 0.000023055 Search for a local minimum. Step number 75 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 DE= -1.40D-06 DEPred=-4.06D-09 R= 3.45D+02 TightC=F SS= 1.41D+00 RLast= 3.62D-03 DXNew= 8.4090D-02 1.0863D-02 Trust test= 3.45D+02 RLast= 3.62D-03 DXMaxT set to 5.00D-02 ITU= 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 ITU= 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 ITU= -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 ITU= -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00014 0.00275 0.00416 0.00689 0.01587 Eigenvalues --- 0.02150 0.02939 0.03484 0.03899 0.04824 Eigenvalues --- 0.05759 0.06199 0.06571 0.07495 0.08970 Eigenvalues --- 0.09892 0.10763 0.14214 0.15521 0.17096 Eigenvalues --- 0.18749 0.20068 0.21597 0.23358 0.24433 Eigenvalues --- 0.24936 0.27020 0.30347 0.32449 0.34159 Eigenvalues --- 0.35678 0.36259 0.37329 0.39166 0.40543 Eigenvalues --- 0.40778 0.44997 0.49645 0.53047 0.56630 Eigenvalues --- 0.60047 0.66071 0.78958 0.84854 1.08777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-8.91074096D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.01801 0.90434 0.16504 -0.27127 0.18388 Iteration 1 RMS(Cart)= 0.00051480 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85228 0.00004 0.00011 -0.00003 0.00007 2.85235 R2 2.85248 -0.00004 -0.00011 0.00004 -0.00007 2.85242 R3 2.85237 0.00002 0.00003 0.00008 0.00011 2.85248 R4 2.85247 -0.00002 -0.00008 0.00006 -0.00002 2.85245 R5 2.06003 0.00002 0.00008 -0.00002 0.00006 2.06008 R6 2.06016 -0.00001 -0.00004 -0.00002 -0.00006 2.06009 R7 2.06009 0.00001 0.00002 -0.00005 -0.00003 2.06006 R8 2.06006 0.00002 0.00005 -0.00007 -0.00002 2.06004 R9 2.05994 0.00006 0.00016 -0.00005 0.00011 2.06006 R10 2.05995 0.00006 0.00016 0.00000 0.00015 2.06011 R11 2.06000 0.00004 0.00011 0.00000 0.00011 2.06011 R12 2.06010 0.00001 0.00001 0.00000 0.00001 2.06010 R13 2.06007 0.00002 0.00004 0.00001 0.00005 2.06012 R14 2.06017 -0.00002 -0.00006 -0.00001 -0.00007 2.06010 R15 2.06022 -0.00003 -0.00011 -0.00003 -0.00014 2.06009 R16 2.06005 0.00002 0.00007 -0.00006 0.00001 2.06006 A1 1.91037 0.00003 0.00026 0.00005 0.00031 1.91068 A2 1.91088 -0.00004 -0.00024 0.00003 -0.00021 1.91066 A3 1.91049 0.00002 0.00015 0.00001 0.00016 1.91065 A4 1.91052 0.00001 0.00011 -0.00007 0.00004 1.91056 A5 1.91102 -0.00005 -0.00037 -0.00001 -0.00037 1.91065 A6 1.91053 0.00003 0.00009 -0.00002 0.00007 1.91060 A7 1.90086 -0.00005 -0.00035 0.00000 -0.00035 1.90051 A8 1.90035 0.00002 0.00014 0.00003 0.00017 1.90052 A9 1.90030 0.00004 0.00020 0.00007 0.00026 1.90057 A10 1.92071 0.00000 -0.00007 -0.00010 -0.00018 1.92054 A11 1.92089 -0.00001 -0.00021 0.00003 -0.00018 1.92071 A12 1.92035 0.00000 0.00030 -0.00003 0.00027 1.92062 A13 1.90038 0.00000 0.00014 0.00009 0.00023 1.90061 A14 1.90072 -0.00003 -0.00023 -0.00001 -0.00024 1.90048 A15 1.90075 -0.00004 -0.00026 0.00000 -0.00026 1.90049 A16 1.92052 0.00002 0.00013 -0.00003 0.00010 1.92063 A17 1.92041 0.00003 0.00024 -0.00007 0.00017 1.92059 A18 1.92070 0.00002 -0.00003 0.00002 -0.00001 1.92068 A19 1.90063 -0.00001 -0.00011 0.00010 -0.00001 1.90062 A20 1.90048 -0.00001 0.00003 -0.00012 -0.00010 1.90038 A21 1.90020 0.00005 0.00028 0.00002 0.00030 1.90051 A22 1.92073 0.00000 -0.00008 -0.00006 -0.00014 1.92059 A23 1.92078 -0.00002 -0.00012 0.00007 -0.00005 1.92073 A24 1.92064 -0.00001 0.00000 -0.00001 0.00000 1.92064 A25 1.90050 0.00001 -0.00002 -0.00010 -0.00012 1.90038 A26 1.90025 0.00003 0.00026 0.00013 0.00039 1.90064 A27 1.90064 -0.00003 -0.00016 -0.00012 -0.00028 1.90036 A28 1.92063 -0.00001 0.00004 -0.00001 0.00003 1.92066 A29 1.92096 -0.00001 -0.00029 0.00007 -0.00022 1.92074 A30 1.92049 0.00001 0.00018 0.00003 0.00021 1.92070 D1 -1.04600 -0.00002 -0.00118 0.00008 -0.00110 -1.04710 D2 1.04859 -0.00003 -0.00140 -0.00002 -0.00142 1.04717 D3 -3.14078 0.00000 -0.00083 0.00000 -0.00083 3.14158 D4 1.04824 -0.00001 -0.00103 0.00005 -0.00099 1.04725 D5 -3.14036 -0.00002 -0.00125 -0.00006 -0.00130 3.14152 D6 -1.04654 0.00001 -0.00069 -0.00003 -0.00072 -1.04725 D7 -3.14062 0.00001 -0.00099 0.00005 -0.00093 -3.14155 D8 -1.04603 0.00000 -0.00120 -0.00005 -0.00125 -1.04728 D9 1.04779 0.00003 -0.00064 -0.00003 -0.00066 1.04713 D10 1.04712 -0.00001 0.00005 0.00004 0.00009 1.04721 D11 3.14141 0.00000 0.00016 0.00005 0.00021 -3.14156 D12 -1.04705 -0.00002 -0.00017 0.00007 -0.00010 -1.04716 D13 -1.04734 0.00001 0.00012 0.00001 0.00013 -1.04721 D14 1.04695 0.00002 0.00023 0.00002 0.00025 1.04720 D15 -3.14151 0.00000 -0.00010 0.00004 -0.00006 -3.14157 D16 3.14142 0.00000 0.00017 0.00008 0.00025 -3.14152 D17 -1.04748 0.00001 0.00028 0.00009 0.00037 -1.04711 D18 1.04725 -0.00001 -0.00005 0.00010 0.00005 1.04730 D19 1.04720 0.00000 0.00002 0.00031 0.00033 1.04753 D20 -3.14144 -0.00001 -0.00012 0.00023 0.00010 -3.14134 D21 -1.04726 0.00000 0.00007 0.00015 0.00022 -1.04704 D22 3.14135 0.00002 0.00027 0.00035 0.00061 -3.14123 D23 -1.04729 0.00001 0.00012 0.00026 0.00038 -1.04691 D24 1.04689 0.00003 0.00031 0.00019 0.00050 1.04739 D25 -1.04711 -0.00001 -0.00006 0.00029 0.00023 -1.04688 D26 1.04744 -0.00002 -0.00021 0.00020 0.00000 1.04743 D27 -3.14156 -0.00001 -0.00002 0.00013 0.00011 -3.14145 D28 1.04703 0.00000 0.00022 0.00004 0.00026 1.04729 D29 3.14124 0.00001 0.00041 0.00004 0.00045 -3.14149 D30 -1.04782 0.00003 0.00068 0.00008 0.00076 -1.04705 D31 -1.04720 -0.00002 0.00003 -0.00002 0.00001 -1.04719 D32 1.04702 -0.00001 0.00022 -0.00002 0.00020 1.04722 D33 3.14114 0.00001 0.00049 0.00002 0.00051 -3.14153 D34 3.14157 -0.00002 0.00006 0.00007 0.00014 -3.14148 D35 -1.04740 -0.00001 0.00025 0.00008 0.00033 -1.04707 D36 1.04672 0.00001 0.00053 0.00012 0.00064 1.04737 Item Value Threshold Converged? Maximum Force 0.000058 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.002114 0.000006 NO RMS Displacement 0.000515 0.000004 NO Predicted change in Energy=-1.468793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195095 0.073181 -0.000041 2 6 0 0.308072 0.784688 -1.232466 3 1 0 -0.060515 1.810592 -1.222962 4 1 0 1.398170 0.779309 -1.222813 5 1 0 -0.060324 0.263399 -2.116175 6 6 0 0.307838 0.784815 1.232446 7 1 0 -0.060785 1.810683 1.222922 8 1 0 -0.060764 0.263535 2.116072 9 1 0 1.397944 0.779433 1.222974 10 6 0 -1.704563 0.073058 -0.000099 11 1 0 -2.057570 -0.443014 -0.893136 12 1 0 -2.057386 -0.442442 0.893336 13 1 0 -2.057609 1.104478 -0.000332 14 6 0 0.308118 -1.349924 0.000076 15 1 0 1.398220 -1.338695 0.000234 16 1 0 -0.060502 -1.854712 0.893237 17 1 0 -0.060323 -1.854483 -0.893271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509401 0.000000 3 H 2.128907 1.090149 0.000000 4 H 2.128916 1.090155 1.786423 0.000000 5 H 2.128936 1.090137 1.786515 1.786467 0.000000 6 C 1.509434 2.464912 2.686435 2.686476 3.408912 7 H 2.128989 2.686568 2.445883 3.028844 3.680171 8 H 2.128900 3.408863 3.680018 3.680036 4.232247 9 H 2.128928 2.686454 3.028695 2.445786 3.680047 10 C 1.509468 2.464923 2.686505 3.408926 2.686546 11 H 2.129058 2.686756 3.029151 3.680340 2.446188 12 H 2.128876 3.408852 3.679995 4.232213 3.680166 13 H 2.128974 2.686422 2.445772 3.680027 3.028754 14 C 1.509454 2.464900 3.408896 2.686505 2.686462 15 H 2.128860 2.686397 3.679962 2.445769 3.028736 16 H 2.129045 3.408943 4.232346 3.680144 3.680075 17 H 2.128829 2.686260 3.679874 3.028641 2.445592 6 7 8 9 10 6 C 0.000000 7 H 1.090128 0.000000 8 H 1.090135 1.786445 0.000000 9 H 1.090161 1.786440 1.786506 0.000000 10 C 2.464858 2.686471 2.686362 3.408874 0.000000 11 H 3.408932 3.680218 3.679916 4.232360 1.090165 12 H 2.686157 3.028467 2.445401 3.679802 1.090161 13 H 2.686497 2.445891 3.028819 3.680079 1.090169 14 C 2.464924 3.408941 2.686403 2.686515 2.464906 15 H 2.686368 3.679978 3.028620 2.445722 3.408857 16 H 2.686603 3.680192 2.445873 3.028945 2.686501 17 H 3.408829 4.232224 3.679966 3.680021 2.686391 11 12 13 14 15 11 H 0.000000 12 H 1.786472 0.000000 13 H 1.786570 1.786506 0.000000 14 C 2.686409 2.686456 3.408923 0.000000 15 H 3.680059 3.679960 4.232239 1.090159 0.000000 16 H 3.028581 2.445824 3.680178 1.090151 1.786504 17 H 2.445657 3.028875 3.679938 1.090137 1.786543 16 17 16 H 0.000000 17 H 1.786509 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 7 0 -0.000041 0.000016 0.000002 2 6 0 -1.239433 0.602533 0.615772 3 1 0 -0.951687 1.467218 1.214059 4 1 0 -1.916664 0.908758 -0.181738 5 1 0 -1.719471 -0.145564 1.246892 6 6 0 0.675541 1.025762 -0.877395 7 1 0 0.948525 1.887136 -0.267565 8 1 0 1.568553 0.581030 -1.316869 9 1 0 -0.016553 1.328702 -1.663324 10 6 0 0.947703 -0.428872 1.093771 11 1 0 0.451006 -1.169278 1.721105 12 1 0 1.838704 -0.861984 0.638819 13 1 0 1.218390 0.443760 1.688507 14 6 0 -0.383788 -1.199462 -0.832128 15 1 0 -1.067604 -0.879200 -1.618433 16 1 0 0.517430 -1.627004 -1.271949 17 1 0 -0.870486 -1.933445 -0.189639 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174604 4.6173776 4.6172799 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 213.0892780490 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= 0.788653 0.124409 0.061277 -0.598994 Ang= 75.88 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272096 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -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 7 -0.000024141 -0.000007422 0.000027437 2 6 0.000017011 0.000009263 0.000012039 3 1 -0.000012197 0.000008235 -0.000002470 4 1 0.000006898 -0.000005728 0.000003915 5 1 -0.000011083 -0.000007959 -0.000012456 6 6 0.000023925 -0.000011059 -0.000019985 7 1 -0.000019864 0.000016276 -0.000011440 8 1 -0.000002758 -0.000009521 0.000018885 9 1 0.000001334 -0.000007359 -0.000000953 10 6 0.000014261 -0.000003052 0.000016211 11 1 0.000009662 0.000007155 -0.000008648 12 1 -0.000005665 -0.000000247 0.000000465 13 1 -0.000008013 -0.000005738 -0.000004877 14 6 0.000002100 0.000046255 -0.000013366 15 1 0.000007635 -0.000014964 -0.000001658 16 1 -0.000004542 0.000005105 0.000004881 17 1 0.000005436 -0.000019239 -0.000007978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046255 RMS 0.000013252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023052 RMS 0.000008688 Search for a local minimum. Step number 76 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 DE= 1.18D-06 DEPred=-1.47D-07 R=-8.04D+00 Trust test=-8.04D+00 RLast= 3.81D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 ITU= -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 ITU= 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 ITU= 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00186 0.00482 0.00632 0.00799 0.02070 Eigenvalues --- 0.02318 0.03541 0.03840 0.04295 0.05327 Eigenvalues --- 0.05650 0.06389 0.06968 0.08427 0.09533 Eigenvalues --- 0.11469 0.13138 0.15736 0.16834 0.17177 Eigenvalues --- 0.18704 0.20271 0.22176 0.22376 0.24557 Eigenvalues --- 0.26698 0.28309 0.28784 0.31693 0.34146 Eigenvalues --- 0.35283 0.35982 0.36497 0.38822 0.40188 Eigenvalues --- 0.41635 0.43902 0.48347 0.50968 0.52301 Eigenvalues --- 0.59261 0.63173 0.74514 0.83568 1.04813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-1.26490518D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.09114 0.01726 0.44529 0.15378 0.29254 Iteration 1 RMS(Cart)= 0.00009995 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 2.85235 0.00000 0.00003 0.00002 0.00005 2.85241 R2 2.85242 -0.00002 -0.00004 -0.00001 -0.00005 2.85237 R3 2.85248 -0.00001 -0.00007 0.00002 -0.00005 2.85243 R4 2.85245 -0.00001 -0.00006 -0.00001 -0.00007 2.85239 R5 2.06008 0.00001 0.00002 0.00000 0.00002 2.06011 R6 2.06009 0.00001 0.00002 0.00000 0.00002 2.06011 R7 2.06006 0.00002 0.00005 0.00000 0.00005 2.06011 R8 2.06004 0.00002 0.00006 0.00000 0.00006 2.06011 R9 2.06006 0.00002 0.00005 0.00001 0.00006 2.06011 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R11 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R12 2.06010 0.00000 0.00001 0.00000 0.00001 2.06011 R13 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R14 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R15 2.06009 0.00000 0.00003 0.00001 0.00004 2.06012 R16 2.06006 0.00001 0.00005 -0.00002 0.00004 2.06010 A1 1.91068 0.00000 -0.00004 0.00001 -0.00003 1.91065 A2 1.91066 0.00000 -0.00003 -0.00001 -0.00004 1.91063 A3 1.91065 0.00000 -0.00001 -0.00002 -0.00003 1.91062 A4 1.91056 0.00001 0.00006 -0.00001 0.00005 1.91061 A5 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A6 1.91060 0.00000 0.00001 0.00004 0.00005 1.91064 A7 1.90051 0.00000 0.00000 0.00000 0.00000 1.90051 A8 1.90052 -0.00001 -0.00002 -0.00002 -0.00004 1.90048 A9 1.90057 0.00000 -0.00006 0.00000 -0.00006 1.90051 A10 1.92054 0.00001 0.00010 0.00000 0.00010 1.92064 A11 1.92071 0.00000 -0.00004 0.00001 -0.00004 1.92067 A12 1.92062 0.00001 0.00002 0.00001 0.00003 1.92066 A13 1.90061 -0.00002 -0.00009 -0.00001 -0.00010 1.90051 A14 1.90048 0.00001 0.00001 0.00002 0.00003 1.90051 A15 1.90049 0.00000 0.00000 0.00005 0.00005 1.90054 A16 1.92063 0.00001 0.00003 -0.00003 0.00000 1.92063 A17 1.92059 0.00001 0.00006 -0.00002 0.00005 1.92063 A18 1.92068 0.00000 -0.00002 -0.00001 -0.00004 1.92065 A19 1.90062 -0.00002 -0.00009 -0.00002 -0.00011 1.90051 A20 1.90038 0.00001 0.00012 0.00002 0.00014 1.90052 A21 1.90051 0.00001 -0.00001 0.00001 0.00000 1.90050 A22 1.92059 0.00001 0.00004 0.00000 0.00004 1.92063 A23 1.92073 0.00000 -0.00007 -0.00003 -0.00010 1.92063 A24 1.92064 -0.00001 0.00001 0.00002 0.00003 1.92066 A25 1.90038 0.00002 0.00010 0.00001 0.00011 1.90049 A26 1.90064 -0.00002 -0.00013 0.00001 -0.00012 1.90052 A27 1.90036 0.00002 0.00012 -0.00001 0.00011 1.90047 A28 1.92066 0.00000 0.00000 -0.00002 -0.00002 1.92064 A29 1.92074 -0.00002 -0.00007 0.00000 -0.00007 1.92067 A30 1.92070 0.00000 -0.00003 0.00002 -0.00001 1.92068 D1 -1.04710 -0.00001 -0.00008 0.00000 -0.00008 -1.04718 D2 1.04717 0.00000 0.00003 -0.00001 0.00002 1.04719 D3 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D4 1.04725 0.00000 -0.00005 -0.00002 -0.00006 1.04719 D5 3.14152 0.00000 0.00006 -0.00002 0.00004 3.14156 D6 -1.04725 0.00000 0.00004 -0.00002 0.00002 -1.04724 D7 -3.14155 0.00000 -0.00006 0.00001 -0.00005 3.14158 D8 -1.04728 0.00000 0.00005 0.00000 0.00005 -1.04723 D9 1.04713 0.00000 0.00003 0.00000 0.00003 1.04716 D10 1.04721 0.00000 -0.00004 0.00006 0.00002 1.04723 D11 -3.14156 0.00000 -0.00005 0.00003 -0.00002 -3.14158 D12 -1.04716 0.00000 -0.00007 0.00006 -0.00001 -1.04717 D13 -1.04721 0.00000 -0.00002 0.00008 0.00006 -1.04715 D14 1.04720 0.00000 -0.00003 0.00004 0.00002 1.04722 D15 -3.14157 0.00000 -0.00005 0.00007 0.00003 -3.14155 D16 -3.14152 0.00000 -0.00007 0.00004 -0.00003 -3.14155 D17 -1.04711 0.00000 -0.00008 0.00001 -0.00007 -1.04718 D18 1.04730 0.00000 -0.00010 0.00004 -0.00006 1.04723 D19 1.04753 0.00000 -0.00028 0.00004 -0.00025 1.04728 D20 -3.14134 0.00000 -0.00021 0.00004 -0.00017 -3.14151 D21 -1.04704 0.00000 -0.00014 0.00009 -0.00006 -1.04709 D22 -3.14123 -0.00001 -0.00031 0.00003 -0.00028 -3.14150 D23 -1.04691 0.00000 -0.00024 0.00004 -0.00021 -1.04712 D24 1.04739 0.00000 -0.00017 0.00008 -0.00009 1.04730 D25 -1.04688 0.00000 -0.00027 0.00005 -0.00022 -1.04710 D26 1.04743 0.00000 -0.00020 0.00005 -0.00014 1.04729 D27 -3.14145 0.00001 -0.00012 0.00010 -0.00003 -3.14148 D28 1.04729 0.00000 -0.00005 0.00003 -0.00002 1.04727 D29 -3.14149 0.00000 -0.00006 0.00001 -0.00004 -3.14154 D30 -1.04705 0.00000 -0.00009 0.00003 -0.00007 -1.04712 D31 -1.04719 0.00001 0.00000 0.00004 0.00004 -1.04715 D32 1.04722 0.00000 0.00000 0.00002 0.00001 1.04723 D33 -3.14153 0.00000 -0.00004 0.00003 -0.00001 -3.14154 D34 -3.14148 0.00000 -0.00008 0.00003 -0.00005 -3.14153 D35 -1.04707 0.00000 -0.00009 0.00001 -0.00008 -1.04715 D36 1.04737 -0.00001 -0.00013 0.00003 -0.00010 1.04727 Item Value Threshold Converged? Maximum Force 0.000023 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.000402 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-1.529876D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195107 0.073163 0.000004 2 6 0 0.308045 0.784697 -1.232445 3 1 0 -0.060607 1.810590 -1.222955 4 1 0 1.398152 0.779269 -1.222791 5 1 0 -0.060415 0.263367 -2.116138 6 6 0 0.307877 0.784797 1.232438 7 1 0 -0.060816 1.810674 1.222830 8 1 0 -0.060699 0.263554 2.116133 9 1 0 1.397984 0.779425 1.222974 10 6 0 -1.704547 0.073061 -0.000077 11 1 0 -2.057434 -0.442801 -0.893287 12 1 0 -2.057537 -0.442573 0.893218 13 1 0 -2.057577 1.104484 -0.000248 14 6 0 0.308142 -1.349890 0.000074 15 1 0 1.398247 -1.338748 0.000195 16 1 0 -0.060476 -1.854602 0.893304 17 1 0 -0.060304 -1.854566 -0.893229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509428 0.000000 3 H 2.128936 1.090161 0.000000 4 H 2.128917 1.090164 1.786506 0.000000 5 H 2.128938 1.090165 1.786525 1.786516 0.000000 6 C 1.509407 2.464883 2.686445 2.686425 3.408884 7 H 2.128915 2.686460 2.445786 3.028770 3.680063 8 H 2.128924 3.408892 3.680059 3.680031 4.232271 9 H 2.128944 2.686462 3.028755 2.445765 3.680069 10 C 1.509439 2.464889 2.686442 3.408885 2.686465 11 H 2.128955 2.686498 3.028823 3.680096 2.445838 12 H 2.128957 3.408902 3.680035 4.232278 3.680091 13 H 2.128947 2.686399 2.445708 3.680006 3.028716 14 C 1.509418 2.464867 3.408872 2.686418 2.686408 15 H 2.128914 2.686441 3.680038 2.445749 3.028751 16 H 2.128941 3.408888 4.232279 3.680045 3.680018 17 H 2.128891 2.686347 3.679957 3.028662 2.445639 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 H 1.090165 1.786496 0.000000 9 H 1.090161 1.786498 1.786509 0.000000 10 C 2.464855 2.686382 2.686423 3.408886 0.000000 11 H 3.408871 3.680025 3.680013 4.232294 1.090168 12 H 2.686390 3.028640 2.445710 3.680033 1.090164 13 H 2.686464 2.445747 3.028820 3.680059 1.090167 14 C 2.464875 3.408875 2.686439 2.686489 2.464895 15 H 2.686405 3.680022 3.028712 2.445781 3.408890 16 H 2.686470 3.680059 2.445792 3.028843 2.686444 17 H 3.408850 4.232221 3.680040 3.680058 2.686447 11 12 13 14 15 11 H 0.000000 12 H 1.786505 0.000000 13 H 1.786508 1.786524 0.000000 14 C 2.686420 2.686516 3.408897 0.000000 15 H 3.680049 3.680090 4.232269 1.090162 0.000000 16 H 3.028684 2.445828 3.680086 1.090171 1.786511 17 H 2.445732 3.028870 3.680012 1.090156 1.786518 16 17 16 H 0.000000 17 H 1.786533 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 7 0 -0.000006 -0.000012 -0.000002 2 6 0 -0.922548 0.850835 -0.838662 3 1 0 -0.335092 1.361885 -1.601664 4 1 0 -1.666409 0.207192 -1.308611 5 1 0 -1.413322 1.580262 -0.194041 6 6 0 0.686983 -1.015531 -0.880386 7 1 0 1.261993 -0.489999 -1.643033 8 1 0 1.350289 -1.624335 -0.265697 9 1 0 -0.069342 -1.644679 -1.350062 10 6 0 1.036233 0.878906 0.657355 11 1 0 0.530303 1.608090 1.290436 12 1 0 1.696901 0.255416 1.260047 13 1 0 1.608426 1.389812 -0.117264 14 6 0 -0.800672 -0.714202 1.061700 15 1 0 -1.545455 -1.345720 0.576999 16 1 0 -0.125824 -1.325310 1.661367 17 1 0 -1.292402 0.027423 1.691488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174980 4.6174272 4.6174032 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 213.0902277518 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= 0.701331 0.696358 0.003692 0.152338 Ang= 90.93 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272802 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -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 7 -0.000015455 0.000006600 -0.000009948 2 6 -0.000002712 0.000000930 0.000008732 3 1 0.000002011 -0.000001177 -0.000001344 4 1 0.000002227 0.000002708 0.000000880 5 1 0.000003734 -0.000003040 -0.000002301 6 6 0.000001725 0.000001911 0.000009608 7 1 -0.000009166 0.000004217 -0.000003916 8 1 0.000002235 0.000000723 -0.000001230 9 1 -0.000000178 -0.000004050 0.000001504 10 6 0.000002851 -0.000004925 -0.000007553 11 1 0.000009392 -0.000004294 0.000000989 12 1 -0.000002115 0.000007500 -0.000002647 13 1 0.000000880 -0.000002334 0.000000774 14 6 0.000000260 -0.000001815 0.000002809 15 1 0.000002072 0.000000982 0.000003603 16 1 0.000001326 0.000001925 0.000000375 17 1 0.000000913 -0.000005862 -0.000000333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015455 RMS 0.000004641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011007 RMS 0.000003021 Search for a local minimum. Step number 77 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 DE= -7.06D-07 DEPred=-1.53D-08 R= 4.62D+01 Trust test= 4.62D+01 RLast= 7.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 ITU= 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 ITU= -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 ITU= 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00002 0.00010 0.00232 0.00811 0.01823 Eigenvalues --- 0.02072 0.02978 0.03614 0.04414 0.04844 Eigenvalues --- 0.05711 0.06433 0.06907 0.07853 0.08561 Eigenvalues --- 0.09587 0.13490 0.15646 0.16428 0.17093 Eigenvalues --- 0.18407 0.19675 0.22193 0.23774 0.25745 Eigenvalues --- 0.27308 0.28253 0.30884 0.33311 0.34375 Eigenvalues --- 0.36542 0.38795 0.38908 0.39761 0.43825 Eigenvalues --- 0.44000 0.48616 0.53764 0.55098 0.58201 Eigenvalues --- 0.69240 0.77033 0.77842 1.02501 1.65301 Eigenvalue 1 is 1.95D-05 Eigenvector: D8 D14 D11 D9 D17 1 0.25206 0.24902 0.24692 0.24638 0.22342 D7 D27 D30 D15 D12 1 0.21218 -0.21148 -0.19324 0.18894 0.18684 Eigenvalue 2 is 9.72D-05 Eigenvector: D31 D34 D3 D6 D1 1 -0.27143 -0.24524 0.24376 0.24310 0.22710 D4 D27 D24 D2 D5 1 0.22644 0.21820 0.21673 0.20768 0.20702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-9.87533826D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.07011 0.04404 -0.03482 1.06373 -0.14307 Iteration 1 RMS(Cart)= 0.00229399 RMS(Int)= 0.00000398 Iteration 2 RMS(Cart)= 0.00000417 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85241 0.00000 -0.00001 0.00025 0.00023 2.85264 R2 2.85237 0.00000 0.00001 0.00134 0.00135 2.85372 R3 2.85243 -0.00001 -0.00002 0.00022 0.00020 2.85263 R4 2.85239 0.00001 0.00000 0.00000 0.00000 2.85238 R5 2.06011 0.00000 0.00001 0.00081 0.00081 2.06092 R6 2.06011 0.00000 -0.00001 -0.00032 -0.00033 2.05978 R7 2.06011 0.00000 -0.00001 0.00028 0.00028 2.06039 R8 2.06011 0.00001 0.00000 0.00032 0.00033 2.06043 R9 2.06011 0.00000 -0.00001 0.00014 0.00013 2.06025 R10 2.06011 0.00000 0.00001 0.00074 0.00075 2.06085 R11 2.06012 0.00000 0.00000 0.00045 0.00045 2.06057 R12 2.06011 0.00000 0.00000 0.00020 0.00020 2.06031 R13 2.06012 0.00000 -0.00001 -0.00002 -0.00002 2.06009 R14 2.06011 0.00000 0.00000 0.00113 0.00113 2.06124 R15 2.06012 0.00000 -0.00002 0.00000 -0.00002 2.06010 R16 2.06010 0.00000 0.00001 0.00040 0.00041 2.06051 A1 1.91065 0.00000 0.00000 -0.00046 -0.00046 1.91019 A2 1.91063 0.00000 0.00000 0.00056 0.00056 1.91119 A3 1.91062 0.00000 0.00002 0.00084 0.00086 1.91148 A4 1.91061 0.00000 0.00002 -0.00084 -0.00083 1.90978 A5 1.91065 0.00000 -0.00002 -0.00038 -0.00040 1.91025 A6 1.91064 0.00000 -0.00001 0.00028 0.00027 1.91091 A7 1.90051 0.00000 -0.00001 0.00041 0.00040 1.90091 A8 1.90048 0.00000 0.00002 0.00090 0.00091 1.90139 A9 1.90051 0.00000 0.00000 0.00061 0.00061 1.90112 A10 1.92064 0.00000 -0.00002 -0.00031 -0.00033 1.92031 A11 1.92067 0.00000 0.00000 -0.00107 -0.00107 1.91960 A12 1.92066 0.00000 0.00001 -0.00049 -0.00048 1.92017 A13 1.90051 -0.00001 0.00003 -0.00023 -0.00021 1.90030 A14 1.90051 0.00000 -0.00004 -0.00014 -0.00018 1.90033 A15 1.90054 0.00000 -0.00005 -0.00062 -0.00067 1.89987 A16 1.92063 0.00000 0.00003 0.00059 0.00061 1.92124 A17 1.92063 0.00001 0.00002 0.00113 0.00115 1.92178 A18 1.92065 0.00000 0.00002 -0.00074 -0.00072 1.91992 A19 1.90051 -0.00001 0.00001 0.00135 0.00137 1.90188 A20 1.90052 0.00001 -0.00003 -0.00148 -0.00150 1.89902 A21 1.90050 0.00000 0.00000 0.00110 0.00110 1.90160 A22 1.92063 0.00000 0.00002 0.00091 0.00093 1.92156 A23 1.92063 0.00001 0.00002 -0.00056 -0.00054 1.92009 A24 1.92066 0.00000 -0.00002 -0.00130 -0.00132 1.91934 A25 1.90049 0.00000 -0.00001 0.00083 0.00082 1.90131 A26 1.90052 0.00000 0.00001 -0.00013 -0.00012 1.90040 A27 1.90047 0.00001 0.00000 0.00117 0.00117 1.90163 A28 1.92064 0.00000 0.00002 0.00007 0.00010 1.92074 A29 1.92067 0.00000 -0.00001 -0.00002 -0.00004 1.92064 A30 1.92068 0.00000 -0.00001 -0.00189 -0.00189 1.91879 D1 -1.04718 0.00000 -0.00003 0.00450 0.00448 -1.04271 D2 1.04719 0.00000 -0.00004 0.00490 0.00486 1.05205 D3 3.14158 0.00000 -0.00002 0.00520 0.00518 -3.13643 D4 1.04719 0.00000 -0.00001 0.00353 0.00352 1.05071 D5 3.14156 0.00000 -0.00002 0.00393 0.00390 -3.13772 D6 -1.04724 0.00000 0.00000 0.00423 0.00422 -1.04301 D7 3.14158 0.00000 -0.00001 0.00474 0.00473 -3.13687 D8 -1.04723 0.00000 -0.00002 0.00513 0.00511 -1.04212 D9 1.04716 0.00000 0.00000 0.00543 0.00543 1.05259 D10 1.04723 0.00000 -0.00004 0.00283 0.00278 1.05001 D11 -3.14158 0.00000 -0.00002 0.00331 0.00329 -3.13829 D12 -1.04717 0.00000 -0.00005 0.00196 0.00191 -1.04525 D13 -1.04715 0.00000 -0.00005 0.00293 0.00288 -1.04427 D14 1.04722 0.00000 -0.00002 0.00342 0.00339 1.05061 D15 -3.14155 0.00000 -0.00006 0.00207 0.00201 -3.13954 D16 -3.14155 0.00000 -0.00003 0.00333 0.00330 -3.13825 D17 -1.04718 0.00000 -0.00001 0.00382 0.00381 -1.04337 D18 1.04723 0.00000 -0.00004 0.00247 0.00243 1.04967 D19 1.04728 0.00000 -0.00006 0.00179 0.00172 1.04901 D20 -3.14151 0.00000 -0.00005 0.00281 0.00277 -3.13875 D21 -1.04709 0.00000 -0.00010 0.00101 0.00092 -1.04618 D22 -3.14150 0.00000 -0.00006 0.00105 0.00099 -3.14051 D23 -1.04712 0.00000 -0.00004 0.00208 0.00204 -1.04508 D24 1.04730 0.00000 -0.00009 0.00028 0.00019 1.04749 D25 -1.04710 0.00000 -0.00009 0.00024 0.00016 -1.04694 D26 1.04729 0.00000 -0.00007 0.00127 0.00120 1.04849 D27 -3.14148 0.00000 -0.00012 -0.00053 -0.00065 3.14106 D28 1.04727 0.00000 0.00000 -0.00206 -0.00205 1.04521 D29 -3.14154 0.00000 0.00003 -0.00155 -0.00152 3.14013 D30 -1.04712 0.00000 0.00002 -0.00322 -0.00319 -1.05031 D31 -1.04715 0.00000 0.00001 -0.00177 -0.00176 -1.04892 D32 1.04723 0.00000 0.00003 -0.00126 -0.00123 1.04600 D33 -3.14154 0.00000 0.00003 -0.00293 -0.00290 3.13874 D34 -3.14153 0.00000 0.00001 -0.00068 -0.00067 3.14098 D35 -1.04715 0.00000 0.00004 -0.00017 -0.00013 -1.04728 D36 1.04727 0.00000 0.00003 -0.00184 -0.00181 1.04546 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.008181 0.000006 NO RMS Displacement 0.002294 0.000004 NO Predicted change in Energy=-3.053734D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195073 0.072892 -0.000766 2 6 0 0.308990 0.785156 -1.232570 3 1 0 -0.056278 1.812696 -1.221117 4 1 0 1.398919 0.776357 -1.225248 5 1 0 -0.062494 0.267457 -2.117309 6 6 0 0.306998 0.785088 1.232592 7 1 0 -0.064636 1.810097 1.223962 8 1 0 -0.059299 0.261574 2.115979 9 1 0 1.397500 0.781523 1.222251 10 6 0 -1.704619 0.072889 -0.000872 11 1 0 -2.059014 -0.443743 -0.893329 12 1 0 -2.056140 -0.441179 0.894034 13 1 0 -2.058707 1.103937 -0.001284 14 6 0 0.308468 -1.350057 0.000558 15 1 0 1.399177 -1.339583 -0.000003 16 1 0 -0.060006 -1.853910 0.894318 17 1 0 -0.060860 -1.857294 -0.891197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509550 0.000000 3 H 2.129657 1.090591 0.000000 4 H 2.129561 1.089989 1.786509 0.000000 5 H 2.129598 1.090310 1.786327 1.786192 0.000000 6 C 1.510123 2.465163 2.684891 2.689488 3.409737 7 H 2.129520 2.687871 2.445095 3.034673 3.680195 8 H 2.129471 3.409187 3.679973 3.681738 4.233294 9 H 2.129370 2.685333 3.024374 2.447505 3.680830 10 C 1.509545 2.465568 2.689415 3.409679 2.685840 11 H 2.130224 2.689372 3.034784 3.681863 2.447453 12 H 2.128028 3.408839 3.681476 4.232160 3.680350 13 H 2.129832 2.687689 2.449500 3.682468 3.026900 14 C 1.509417 2.465713 3.410064 2.685762 2.690599 15 H 2.129957 2.687423 3.680534 2.445081 3.033486 16 H 2.128846 3.409469 4.233093 3.679582 3.683762 17 H 2.129905 2.689956 3.684792 3.029630 2.453144 6 7 8 9 10 6 C 0.000000 7 H 1.090335 0.000000 8 H 1.090235 1.787078 0.000000 9 H 1.090557 1.787682 1.786437 0.000000 10 C 2.464804 2.684707 2.687701 3.409007 0.000000 11 H 3.409923 3.679709 3.681340 4.233726 1.090406 12 H 2.683798 3.023770 2.444256 3.678363 1.090271 13 H 2.687131 2.444629 3.031503 3.680537 1.090155 14 C 2.465108 3.409179 2.684700 2.687407 2.465218 15 H 2.688192 3.682570 3.027910 2.448060 3.410077 16 H 2.685784 3.678809 2.442894 3.029418 2.686759 17 H 3.409983 4.233635 3.678684 3.681960 2.687049 11 12 13 14 15 11 H 0.000000 12 H 1.787367 0.000000 13 H 1.786353 1.785773 0.000000 14 C 2.688012 2.686211 3.409634 0.000000 15 H 3.682342 3.680441 4.234117 1.090759 0.000000 16 H 3.029898 2.445478 3.680458 1.090160 1.787053 17 H 2.447600 3.028791 3.681334 1.090376 1.787165 16 17 16 H 0.000000 17 H 1.785518 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 7 0 -0.000150 -0.000326 0.000586 2 6 0 -1.382116 -0.506858 0.335751 3 1 0 -2.114227 0.251045 0.054705 4 1 0 -1.565817 -1.427062 -0.218825 5 1 0 -1.437870 -0.699517 1.407456 6 6 0 0.087829 0.277433 -1.481163 7 1 0 -0.653134 1.033225 -1.743041 8 1 0 1.089717 0.639221 -1.713420 9 1 0 -0.110600 -0.646588 -2.025336 10 6 0 0.269797 1.272042 0.766703 11 1 0 0.205552 1.062992 1.834951 12 1 0 1.268516 1.629137 0.514244 13 1 0 -0.474132 2.018278 0.487169 14 6 0 1.024338 -1.042496 0.378271 15 1 0 0.820713 -1.957487 -0.179477 16 1 0 2.017410 -0.667038 0.130707 17 1 0 0.955828 -1.234654 1.449392 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167210 4.6157747 4.6144960 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 213.0500048548 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= 0.754146 -0.249125 -0.347305 -0.498578 Ang= -82.10 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181271197 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000071518 0.000298013 0.000105824 2 6 -0.000291495 0.000202512 -0.000215166 3 1 0.000057580 -0.000270881 0.000081330 4 1 0.000108293 -0.000031832 0.000112145 5 1 0.000010041 -0.000066078 0.000126632 6 6 0.000207127 -0.000176982 -0.000193069 7 1 0.000109911 -0.000120431 0.000011938 8 1 -0.000049384 0.000059996 -0.000049243 9 1 -0.000261100 0.000099668 -0.000006700 10 6 -0.000097143 -0.000128328 0.000119099 11 1 0.000162595 -0.000002322 0.000150931 12 1 -0.000084001 -0.000064926 -0.000144221 13 1 0.000147290 0.000072570 -0.000053041 14 6 0.000200737 -0.000223000 -0.000121316 15 1 -0.000410275 0.000071048 0.000011622 16 1 0.000048133 0.000057526 0.000077344 17 1 0.000070174 0.000223445 -0.000014109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000410275 RMS 0.000148683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409517 RMS 0.000108237 Search for a local minimum. Step number 78 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 DE= 1.60D-06 DEPred=-3.05D-08 R=-5.26D+01 Trust test=-5.26D+01 RLast= 1.87D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 ITU= -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 ITU= 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 ITU= -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00003 0.00140 0.00277 0.00598 0.01264 Eigenvalues --- 0.02015 0.02308 0.03414 0.04332 0.04930 Eigenvalues --- 0.05726 0.06023 0.06699 0.07100 0.07746 Eigenvalues --- 0.08867 0.11400 0.14894 0.15652 0.17654 Eigenvalues --- 0.18054 0.19487 0.20246 0.23344 0.25744 Eigenvalues --- 0.26782 0.27830 0.31834 0.32651 0.33236 Eigenvalues --- 0.36629 0.37694 0.38606 0.39384 0.41120 Eigenvalues --- 0.43835 0.46755 0.48247 0.53492 0.55562 Eigenvalues --- 0.64716 0.70388 0.73985 0.81657 1.21685 Eigenvalue 1 is 2.75D-05 Eigenvector: D27 D24 D6 D4 D3 1 0.25647 0.24439 0.24388 0.23699 0.23645 D1 D31 D21 D5 D2 1 0.22955 -0.22485 0.22133 0.21581 0.20838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-2.11682484D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.00612 0.05697 0.12522 0.02689 0.78480 Iteration 1 RMS(Cart)= 0.00218670 RMS(Int)= 0.00000357 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85264 -0.00020 -0.00025 0.00000 -0.00026 2.85238 R2 2.85372 -0.00026 -0.00133 0.00000 -0.00132 2.85240 R3 2.85263 -0.00013 -0.00022 0.00010 -0.00012 2.85251 R4 2.85238 -0.00015 0.00002 0.00000 0.00002 2.85240 R5 2.06092 -0.00027 -0.00081 0.00002 -0.00079 2.06012 R6 2.05978 0.00011 0.00033 -0.00002 0.00031 2.06009 R7 2.06039 -0.00007 -0.00028 0.00004 -0.00025 2.06014 R8 2.06043 -0.00015 -0.00033 0.00000 -0.00033 2.06010 R9 2.06025 -0.00005 -0.00015 -0.00005 -0.00020 2.06005 R10 2.06085 -0.00026 -0.00074 0.00001 -0.00073 2.06013 R11 2.06057 -0.00018 -0.00045 -0.00002 -0.00047 2.06010 R12 2.06031 -0.00006 -0.00020 0.00003 -0.00017 2.06014 R13 2.06009 0.00002 0.00002 0.00002 0.00003 2.06013 R14 2.06124 -0.00041 -0.00112 -0.00004 -0.00116 2.06008 R15 2.06010 0.00002 0.00001 0.00004 0.00005 2.06015 R16 2.06051 -0.00012 -0.00040 0.00000 -0.00040 2.06011 A1 1.91019 0.00002 0.00045 0.00006 0.00051 1.91069 A2 1.91119 -0.00002 -0.00055 -0.00003 -0.00057 1.91062 A3 1.91148 -0.00004 -0.00084 0.00000 -0.00084 1.91064 A4 1.90978 0.00004 0.00083 -0.00004 0.00079 1.91057 A5 1.91025 0.00002 0.00040 0.00005 0.00046 1.91071 A6 1.91091 -0.00002 -0.00030 -0.00004 -0.00034 1.91057 A7 1.90091 -0.00008 -0.00039 -0.00003 -0.00042 1.90050 A8 1.90139 -0.00013 -0.00089 0.00002 -0.00088 1.90051 A9 1.90112 -0.00012 -0.00061 -0.00002 -0.00063 1.90049 A10 1.92031 0.00009 0.00031 0.00000 0.00032 1.92063 A11 1.91960 0.00012 0.00108 -0.00001 0.00107 1.92067 A12 1.92017 0.00011 0.00046 0.00003 0.00050 1.92067 A13 1.90030 0.00003 0.00023 -0.00009 0.00014 1.90044 A14 1.90033 -0.00002 0.00016 -0.00003 0.00013 1.90046 A15 1.89987 0.00006 0.00063 0.00012 0.00075 1.90062 A16 1.92124 -0.00002 -0.00059 0.00000 -0.00059 1.92065 A17 1.92178 -0.00008 -0.00114 0.00009 -0.00105 1.92074 A18 1.91992 0.00003 0.00074 -0.00010 0.00064 1.92056 A19 1.90188 -0.00018 -0.00133 -0.00006 -0.00140 1.90048 A20 1.89902 0.00024 0.00146 0.00014 0.00160 1.90061 A21 1.90160 -0.00022 -0.00111 0.00006 -0.00105 1.90055 A22 1.92156 -0.00006 -0.00091 -0.00005 -0.00096 1.92060 A23 1.92009 0.00015 0.00058 -0.00012 0.00045 1.92054 A24 1.91934 0.00008 0.00129 0.00004 0.00133 1.92067 A25 1.90131 -0.00010 -0.00084 -0.00006 -0.00090 1.90042 A26 1.90040 0.00000 0.00012 -0.00004 0.00008 1.90048 A27 1.90163 -0.00020 -0.00116 0.00004 -0.00111 1.90052 A28 1.92074 0.00003 -0.00008 0.00016 0.00009 1.92083 A29 1.92064 0.00009 0.00005 -0.00013 -0.00009 1.92055 A30 1.91879 0.00017 0.00187 0.00002 0.00189 1.92068 D1 -1.04271 -0.00002 -0.00441 0.00023 -0.00418 -1.04688 D2 1.05205 -0.00003 -0.00479 0.00023 -0.00456 1.04749 D3 -3.13643 -0.00004 -0.00512 0.00027 -0.00485 -3.14129 D4 1.05071 0.00004 -0.00345 0.00020 -0.00325 1.04746 D5 -3.13772 0.00002 -0.00384 0.00020 -0.00364 -3.14136 D6 -1.04301 0.00001 -0.00416 0.00024 -0.00393 -1.04694 D7 -3.13687 -0.00002 -0.00466 0.00013 -0.00454 -3.14141 D8 -1.04212 -0.00004 -0.00505 0.00013 -0.00492 -1.04704 D9 1.05259 -0.00005 -0.00538 0.00016 -0.00521 1.04737 D10 1.05001 0.00000 -0.00281 0.00014 -0.00267 1.04734 D11 -3.13829 -0.00002 -0.00330 0.00008 -0.00322 -3.14151 D12 -1.04525 0.00004 -0.00194 0.00001 -0.00192 -1.04718 D13 -1.04427 -0.00001 -0.00293 0.00017 -0.00276 -1.04703 D14 1.05061 -0.00003 -0.00341 0.00010 -0.00331 1.04730 D15 -3.13954 0.00003 -0.00205 0.00004 -0.00202 -3.14155 D16 -3.13825 -0.00003 -0.00332 0.00021 -0.00311 -3.14136 D17 -1.04337 -0.00005 -0.00380 0.00014 -0.00366 -1.04702 D18 1.04967 0.00001 -0.00244 0.00008 -0.00236 1.04731 D19 1.04901 -0.00004 -0.00174 0.00029 -0.00145 1.04756 D20 -3.13875 -0.00008 -0.00277 0.00028 -0.00249 -3.14124 D21 -1.04618 0.00002 -0.00099 0.00044 -0.00055 -1.04672 D22 -3.14051 -0.00001 -0.00102 0.00032 -0.00070 -3.14121 D23 -1.04508 -0.00005 -0.00205 0.00031 -0.00174 -1.04682 D24 1.04749 0.00005 -0.00027 0.00047 0.00020 1.04769 D25 -1.04694 0.00003 -0.00020 0.00034 0.00014 -1.04680 D26 1.04849 -0.00001 -0.00122 0.00032 -0.00090 1.04759 D27 3.14106 0.00009 0.00055 0.00049 0.00104 -3.14108 D28 1.04521 0.00002 0.00203 -0.00016 0.00186 1.04708 D29 3.14013 0.00000 0.00151 -0.00002 0.00149 -3.14156 D30 -1.05031 0.00008 0.00316 0.00001 0.00317 -1.04714 D31 -1.04892 0.00001 0.00174 -0.00027 0.00148 -1.04744 D32 1.04600 -0.00001 0.00123 -0.00013 0.00110 1.04710 D33 3.13874 0.00008 0.00287 -0.00010 0.00278 3.14152 D34 3.14098 -0.00005 0.00066 -0.00023 0.00044 3.14142 D35 -1.04728 -0.00006 0.00015 -0.00008 0.00006 -1.04722 D36 1.04546 0.00002 0.00179 -0.00005 0.00174 1.04720 Item Value Threshold Converged? Maximum Force 0.000410 0.000002 NO RMS Force 0.000108 0.000001 NO Maximum Displacement 0.007742 0.000006 NO RMS Displacement 0.002187 0.000004 NO Predicted change in Energy=-3.007935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195037 0.073179 0.000014 2 6 0 0.308086 0.784714 -1.232429 3 1 0 -0.060375 1.810685 -1.222788 4 1 0 1.398183 0.779096 -1.222948 5 1 0 -0.060623 0.263528 -2.116119 6 6 0 0.307875 0.784819 1.232494 7 1 0 -0.061000 1.810629 1.222889 8 1 0 -0.060658 0.263475 2.116107 9 1 0 1.397993 0.779528 1.223141 10 6 0 -1.704519 0.073044 -0.000072 11 1 0 -2.057357 -0.443074 -0.893140 12 1 0 -2.057601 -0.442339 0.893349 13 1 0 -2.057624 1.104447 -0.000629 14 6 0 0.308150 -1.349906 0.000059 15 1 0 1.398240 -1.338734 -0.000053 16 1 0 -0.060459 -1.854572 0.893335 17 1 0 -0.060347 -1.854617 -0.893210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509414 0.000000 3 H 2.128921 1.090171 0.000000 4 H 2.128921 1.090152 1.786496 0.000000 5 H 2.128924 1.090179 1.786543 1.786527 0.000000 6 C 1.509423 2.464923 2.686340 2.686633 3.408921 7 H 2.128877 2.686505 2.445677 3.029091 3.680012 8 H 2.128877 3.408864 3.679957 3.680131 4.232225 9 H 2.129017 2.686587 3.028646 2.446089 3.680282 10 C 1.509482 2.464905 2.686566 3.408913 2.686323 11 H 2.128962 2.686616 3.029197 3.680113 2.445795 12 H 2.129073 3.408969 3.680091 4.232382 3.680090 13 H 2.129024 2.686288 2.445699 3.680015 3.028275 14 C 1.509427 2.464880 3.408886 2.686367 2.686517 15 H 2.128857 2.686302 3.679875 2.445542 3.028738 16 H 2.128934 3.408890 4.232267 3.680013 3.680103 17 H 2.128941 2.686426 3.680090 3.028610 2.445822 6 7 8 9 10 6 C 0.000000 7 H 1.090159 0.000000 8 H 1.090132 1.786484 0.000000 9 H 1.090171 1.786569 1.786438 0.000000 10 C 2.464868 2.686259 2.686402 3.408952 0.000000 11 H 3.408866 3.679972 3.679889 4.232358 1.090157 12 H 2.686338 3.028346 2.445627 3.680062 1.090178 13 H 2.686697 2.445853 3.029138 3.680282 1.090173 14 C 2.464943 3.408895 2.686386 2.686666 2.464878 15 H 2.686549 3.680143 3.028793 2.446066 3.408845 16 H 2.686462 3.679987 2.445668 3.028917 2.686412 17 H 3.408933 4.232245 3.679986 3.680274 2.686423 11 12 13 14 15 11 H 0.000000 12 H 1.786489 0.000000 13 H 1.786448 1.786546 0.000000 14 C 2.686219 2.686712 3.408920 0.000000 15 H 3.679804 3.680289 4.232272 1.090147 0.000000 16 H 3.028435 2.446013 3.680168 1.090184 1.786626 17 H 2.445506 3.029083 3.679928 1.090162 1.786432 16 17 16 H 0.000000 17 H 1.786545 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 7 0 0.000014 -0.000052 -0.000036 2 6 0 0.883575 -0.924546 0.801812 3 1 0 0.292496 -1.372878 1.600622 4 1 0 1.271553 -1.701541 0.142886 5 1 0 1.706485 -0.347760 1.224453 6 6 0 -1.145088 -0.785772 -0.591427 7 1 0 -1.720406 -1.234778 0.218418 8 1 0 -1.776469 -0.109560 -1.168040 9 1 0 -0.741746 -1.564070 -1.239533 10 6 0 -0.544487 1.082106 0.900513 11 1 0 0.289642 1.643466 1.321873 12 1 0 -1.180982 1.743651 0.312533 13 1 0 -1.124017 0.618417 1.699020 14 6 0 0.805988 0.628224 -1.110912 15 1 0 1.194491 -0.160973 -1.754847 16 1 0 0.159308 1.293444 -1.683442 17 1 0 1.629628 1.192871 -0.673597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174716 4.6173578 4.6172818 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 213.0888225833 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= 0.627362 0.024475 -0.516206 -0.582537 Ang= 102.29 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273948 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -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 7 -0.000052265 -0.000007171 0.000005847 2 6 -0.000008899 0.000005312 -0.000006369 3 1 -0.000000749 -0.000005455 -0.000003154 4 1 0.000006819 -0.000002427 0.000004312 5 1 0.000006784 0.000003301 0.000005779 6 6 0.000011315 -0.000000589 -0.000013327 7 1 0.000002116 0.000003493 0.000003977 8 1 -0.000016410 -0.000004765 0.000017546 9 1 -0.000004560 0.000004759 -0.000012445 10 6 -0.000000014 0.000003072 -0.000010024 11 1 0.000009277 -0.000006771 -0.000009618 12 1 0.000019832 0.000009635 -0.000004039 13 1 0.000008192 -0.000004361 0.000007031 14 6 -0.000007802 0.000009166 0.000000417 15 1 0.000013875 -0.000010779 0.000022733 16 1 0.000016793 0.000000402 -0.000010085 17 1 -0.000004305 0.000003178 0.000001418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052265 RMS 0.000011428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037286 RMS 0.000008458 Search for a local minimum. Step number 79 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 DE= -2.75D-06 DEPred=-3.01D-06 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4090D-02 5.3354D-02 Trust test= 9.14D-01 RLast= 1.78D-02 DXMaxT set to 5.34D-02 ITU= 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 ITU= -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 ITU= 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 ITU= 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00004 0.00329 0.00769 0.00962 0.02017 Eigenvalues --- 0.02578 0.03335 0.04452 0.04630 0.05188 Eigenvalues --- 0.05560 0.05963 0.06641 0.07871 0.09926 Eigenvalues --- 0.10153 0.12588 0.15830 0.16910 0.17831 Eigenvalues --- 0.18299 0.20442 0.20962 0.22135 0.25215 Eigenvalues --- 0.25867 0.27434 0.30723 0.31736 0.32675 Eigenvalues --- 0.36180 0.36937 0.37996 0.39286 0.40026 Eigenvalues --- 0.41279 0.44580 0.46101 0.49322 0.52082 Eigenvalues --- 0.55827 0.65619 0.71862 0.77844 1.05239 Eigenvalue 1 is 3.98D-05 Eigenvector: D27 D13 D25 D21 D14 1 0.25418 0.24876 0.23909 0.23638 0.23323 D10 D24 D19 D15 D11 1 0.23152 0.23017 0.22129 0.21986 0.21598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-1.13421583D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.05670 0.00562 0.69775 0.24452 -0.00458 Iteration 1 RMS(Cart)= 0.00019618 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85238 0.00000 0.00001 0.00012 0.00013 2.85251 R2 2.85240 0.00000 -0.00001 0.00002 0.00001 2.85240 R3 2.85251 -0.00004 -0.00006 -0.00004 -0.00010 2.85241 R4 2.85240 0.00000 0.00000 0.00000 0.00000 2.85240 R5 2.06012 0.00000 -0.00002 0.00003 0.00001 2.06014 R6 2.06009 0.00001 0.00001 -0.00002 0.00000 2.06009 R7 2.06014 -0.00001 -0.00004 0.00001 -0.00003 2.06011 R8 2.06010 0.00000 -0.00001 0.00001 0.00000 2.06010 R9 2.06005 0.00002 0.00005 0.00007 0.00011 2.06016 R10 2.06013 0.00000 -0.00001 0.00000 -0.00002 2.06011 R11 2.06010 0.00001 0.00002 0.00004 0.00006 2.06016 R12 2.06014 -0.00001 -0.00003 -0.00003 -0.00006 2.06008 R13 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R14 2.06008 0.00001 0.00003 0.00002 0.00005 2.06013 R15 2.06015 -0.00001 -0.00003 0.00002 -0.00001 2.06014 R16 2.06011 0.00000 -0.00002 0.00000 -0.00001 2.06009 A1 1.91069 0.00000 -0.00003 0.00000 -0.00003 1.91066 A2 1.91062 0.00000 0.00002 0.00000 0.00002 1.91063 A3 1.91064 0.00000 -0.00001 -0.00006 -0.00006 1.91058 A4 1.91057 0.00000 0.00002 -0.00003 -0.00001 1.91056 A5 1.91071 -0.00001 -0.00006 0.00001 -0.00005 1.91066 A6 1.91057 0.00000 0.00005 0.00008 0.00014 1.91071 A7 1.90050 0.00000 0.00001 -0.00001 0.00001 1.90051 A8 1.90051 -0.00001 -0.00002 -0.00008 -0.00010 1.90042 A9 1.90049 0.00000 0.00003 -0.00007 -0.00003 1.90046 A10 1.92063 0.00000 -0.00002 0.00009 0.00007 1.92070 A11 1.92067 0.00000 0.00000 -0.00003 -0.00002 1.92065 A12 1.92067 0.00000 -0.00002 0.00009 0.00007 1.92074 A13 1.90044 0.00001 0.00009 -0.00008 0.00001 1.90045 A14 1.90046 0.00000 0.00004 0.00001 0.00005 1.90051 A15 1.90062 -0.00002 -0.00008 0.00007 -0.00001 1.90060 A16 1.92065 -0.00001 -0.00002 0.00004 0.00002 1.92067 A17 1.92074 0.00000 -0.00010 0.00006 -0.00004 1.92070 A18 1.92056 0.00001 0.00008 -0.00010 -0.00002 1.92054 A19 1.90048 -0.00001 0.00006 -0.00005 0.00001 1.90049 A20 1.90061 -0.00002 -0.00013 0.00002 -0.00011 1.90051 A21 1.90055 -0.00001 -0.00004 -0.00001 -0.00005 1.90050 A22 1.92060 0.00002 0.00002 -0.00004 -0.00002 1.92058 A23 1.92054 0.00001 0.00010 0.00002 0.00012 1.92067 A24 1.92067 0.00001 -0.00002 0.00006 0.00004 1.92072 A25 1.90042 0.00002 0.00005 0.00007 0.00012 1.90053 A26 1.90048 0.00001 0.00006 -0.00005 0.00001 1.90049 A27 1.90052 -0.00001 -0.00007 -0.00008 -0.00015 1.90036 A28 1.92083 -0.00002 -0.00017 -0.00009 -0.00026 1.92057 A29 1.92055 0.00000 0.00013 0.00012 0.00025 1.92080 A30 1.92068 0.00000 0.00000 0.00003 0.00003 1.92071 D1 -1.04688 0.00000 -0.00024 0.00000 -0.00024 -1.04713 D2 1.04749 0.00000 -0.00026 0.00005 -0.00021 1.04728 D3 -3.14129 0.00000 -0.00028 0.00007 -0.00021 -3.14149 D4 1.04746 0.00000 -0.00023 -0.00004 -0.00027 1.04719 D5 -3.14136 0.00000 -0.00024 0.00001 -0.00023 -3.14159 D6 -1.04694 0.00000 -0.00026 0.00003 -0.00023 -1.04717 D7 -3.14141 0.00000 -0.00015 0.00002 -0.00013 -3.14154 D8 -1.04704 0.00000 -0.00017 0.00007 -0.00010 -1.04713 D9 1.04737 0.00000 -0.00018 0.00009 -0.00009 1.04728 D10 1.04734 0.00000 -0.00010 0.00042 0.00033 1.04767 D11 -3.14151 0.00000 -0.00005 0.00043 0.00038 -3.14113 D12 -1.04718 0.00000 0.00003 0.00035 0.00038 -1.04680 D13 -1.04703 0.00000 -0.00011 0.00044 0.00033 -1.04670 D14 1.04730 0.00000 -0.00006 0.00045 0.00039 1.04769 D15 -3.14155 0.00000 0.00001 0.00037 0.00038 -3.14117 D16 -3.14136 0.00000 -0.00016 0.00036 0.00020 -3.14115 D17 -1.04702 0.00000 -0.00011 0.00036 0.00026 -1.04677 D18 1.04731 0.00000 -0.00004 0.00029 0.00025 1.04756 D19 1.04756 0.00000 -0.00019 0.00042 0.00023 1.04779 D20 -3.14124 0.00000 -0.00020 0.00035 0.00015 -3.14109 D21 -1.04672 0.00000 -0.00033 0.00043 0.00011 -1.04662 D22 -3.14121 0.00000 -0.00020 0.00040 0.00020 -3.14101 D23 -1.04682 0.00000 -0.00022 0.00033 0.00011 -1.04671 D24 1.04769 0.00000 -0.00035 0.00042 0.00007 1.04777 D25 -1.04680 0.00000 -0.00023 0.00044 0.00022 -1.04658 D26 1.04759 0.00000 -0.00024 0.00037 0.00013 1.04772 D27 -3.14108 -0.00001 -0.00037 0.00046 0.00009 -3.14099 D28 1.04708 0.00000 0.00017 0.00022 0.00040 1.04748 D29 -3.14156 0.00000 0.00003 0.00013 0.00016 -3.14141 D30 -1.04714 0.00000 0.00003 0.00009 0.00011 -1.04703 D31 -1.04744 0.00001 0.00025 0.00025 0.00050 -1.04694 D32 1.04710 0.00000 0.00011 0.00015 0.00026 1.04737 D33 3.14152 0.00000 0.00011 0.00011 0.00022 -3.14144 D34 3.14142 0.00001 0.00023 0.00023 0.00046 -3.14130 D35 -1.04722 0.00000 0.00008 0.00014 0.00022 -1.04700 D36 1.04720 0.00000 0.00008 0.00010 0.00018 1.04738 Item Value Threshold Converged? Maximum Force 0.000037 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.000786 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-1.892953D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195115 0.073150 -0.000001 2 6 0 0.308085 0.784705 -1.232486 3 1 0 -0.060511 1.810635 -1.222964 4 1 0 1.398179 0.779147 -1.222798 5 1 0 -0.060494 0.263418 -2.116153 6 6 0 0.307861 0.784766 1.232470 7 1 0 -0.061213 1.810504 1.223040 8 1 0 -0.060372 0.263233 2.116169 9 1 0 1.397970 0.779732 1.222898 10 6 0 -1.704544 0.073131 -0.000060 11 1 0 -2.057459 -0.443158 -0.893037 12 1 0 -2.057527 -0.442118 0.893439 13 1 0 -2.057513 1.104570 -0.000694 14 6 0 0.308154 -1.349907 0.000020 15 1 0 1.398271 -1.338798 0.000363 16 1 0 -0.060588 -1.854676 0.893174 17 1 0 -0.060256 -1.854434 -0.893379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509483 0.000000 3 H 2.128993 1.090177 0.000000 4 H 2.128908 1.090151 1.786546 0.000000 5 H 2.128949 1.090165 1.786523 1.786557 0.000000 6 C 1.509427 2.464956 2.686497 2.686479 3.408924 7 H 2.128887 2.686680 2.446005 3.029133 3.680175 8 H 2.128959 3.408986 3.680254 3.679979 4.232322 9 H 2.129005 2.686408 3.028560 2.445697 3.680077 10 C 1.509428 2.464931 2.686495 3.408876 2.686439 11 H 2.128946 2.686758 3.029230 3.680245 2.446043 12 H 2.128923 3.408925 3.679963 4.232240 3.680158 13 H 2.128932 2.686201 2.445504 3.679843 3.028330 14 C 1.509427 2.464881 3.408904 2.686319 2.686430 15 H 2.128962 2.686575 3.680150 2.445775 3.028982 16 H 2.128937 3.408912 4.232321 3.679995 3.679996 17 H 2.128824 2.686210 3.679859 3.028415 2.445501 6 7 8 9 10 6 C 0.000000 7 H 1.090157 0.000000 8 H 1.090191 1.786541 0.000000 9 H 1.090163 1.786535 1.786468 0.000000 10 C 2.464818 2.686070 2.686609 3.408886 0.000000 11 H 3.408858 3.679915 3.680036 4.232332 1.090189 12 H 2.686121 3.027906 2.445653 3.679935 1.090147 13 H 2.686626 2.445625 3.029444 3.680090 1.090162 14 C 2.464906 3.408871 2.686283 2.686725 2.464952 15 H 2.686375 3.680100 3.028330 2.445969 3.408959 16 H 2.686546 3.679994 2.445660 3.029227 2.686428 17 H 3.408831 4.232139 3.679932 3.680202 2.686486 11 12 13 14 15 11 H 0.000000 12 H 1.786476 0.000000 13 H 1.786543 1.786537 0.000000 14 C 2.686237 2.686768 3.408934 0.000000 15 H 3.680000 3.680239 4.232315 1.090173 0.000000 16 H 3.028271 2.446035 3.680196 1.090177 1.786480 17 H 2.445510 3.029265 3.679895 1.090155 1.786605 16 17 16 H 0.000000 17 H 1.786553 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 7 0 0.000002 0.000014 0.000014 2 6 0 0.998736 -0.881303 -0.710163 3 1 0 0.459807 -1.650124 -1.264199 4 1 0 1.585329 -0.268900 -1.395219 5 1 0 1.651563 -1.343050 0.030826 6 6 0 -0.911553 0.646473 -1.014642 7 1 0 -1.435993 -0.134254 -1.565888 8 1 0 -1.628028 1.280578 -0.492062 9 1 0 -0.310196 1.246654 -1.697729 10 6 0 -0.820098 -0.835395 0.952852 11 1 0 -0.153159 -1.297023 1.681277 12 1 0 -1.537911 -0.190271 1.459784 13 1 0 -1.344445 -1.604927 0.385989 14 6 0 0.732943 1.070207 0.771930 15 1 0 1.321409 1.667558 0.075254 16 1 0 0.003452 1.700565 1.280828 17 1 0 1.387992 0.593198 1.501183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175277 4.6173634 4.6171979 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 213.0885769765 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= 0.708960 -0.696497 0.098724 -0.050205 Ang= -89.70 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181276317 A.U. after 5 cycles NFock= 5 Conv=0.56D-08 -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 7 0.000005360 0.000024654 0.000004217 2 6 -0.000016910 -0.000003499 0.000024853 3 1 0.000004277 -0.000004558 0.000009162 4 1 0.000006601 0.000002535 -0.000006189 5 1 0.000011259 -0.000000981 -0.000000719 6 6 -0.000001702 -0.000010290 0.000019909 7 1 -0.000001876 0.000006146 0.000002848 8 1 -0.000003753 0.000001767 -0.000019376 9 1 -0.000004112 0.000001948 -0.000011790 10 6 0.000002967 -0.000017548 -0.000028667 11 1 0.000009979 0.000014369 0.000003290 12 1 -0.000001912 -0.000005165 0.000010673 13 1 0.000000131 -0.000004707 -0.000000125 14 6 -0.000012730 -0.000000820 0.000018993 15 1 -0.000001859 0.000006471 -0.000014080 16 1 -0.000008434 0.000003670 -0.000009031 17 1 0.000012714 -0.000013993 -0.000003968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028667 RMS 0.000010797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025317 RMS 0.000007433 Search for a local minimum. Step number 80 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 DE= -2.37D-06 DEPred=-1.89D-08 R= 1.25D+02 TightC=F SS= 1.41D+00 RLast= 1.65D-03 DXNew= 8.9731D-02 4.9355D-03 Trust test= 1.25D+02 RLast= 1.65D-03 DXMaxT set to 5.34D-02 ITU= 1 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 ITU= 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 ITU= -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 ITU= -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00127 0.00350 0.00647 0.00988 0.01980 Eigenvalues --- 0.02716 0.03317 0.04232 0.05367 0.05693 Eigenvalues --- 0.06217 0.06514 0.07507 0.08293 0.09895 Eigenvalues --- 0.11433 0.14317 0.15644 0.17558 0.18102 Eigenvalues --- 0.19976 0.20594 0.22928 0.25270 0.25793 Eigenvalues --- 0.26940 0.27987 0.29726 0.31564 0.32132 Eigenvalues --- 0.35843 0.36543 0.37492 0.38380 0.40082 Eigenvalues --- 0.41583 0.44896 0.48220 0.50604 0.52338 Eigenvalues --- 0.55638 0.65088 0.72385 0.77926 1.02430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-8.36978517D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.20988 0.11028 0.00425 0.48153 0.19406 Iteration 1 RMS(Cart)= 0.00016429 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85251 -0.00002 -0.00009 -0.00002 -0.00012 2.85239 R2 2.85240 -0.00001 -0.00001 0.00001 0.00000 2.85240 R3 2.85241 -0.00001 0.00004 -0.00005 -0.00001 2.85240 R4 2.85240 0.00000 0.00000 0.00004 0.00004 2.85244 R5 2.06014 -0.00001 -0.00002 -0.00001 -0.00003 2.06010 R6 2.06009 0.00001 0.00001 0.00002 0.00003 2.06012 R7 2.06011 0.00000 -0.00001 0.00002 0.00002 2.06013 R8 2.06010 0.00001 -0.00001 0.00001 0.00000 2.06010 R9 2.06016 -0.00002 -0.00006 -0.00001 -0.00006 2.06010 R10 2.06011 0.00000 0.00000 0.00001 0.00001 2.06012 R11 2.06016 -0.00001 -0.00003 -0.00001 -0.00004 2.06012 R12 2.06008 0.00001 0.00003 0.00000 0.00003 2.06011 R13 2.06011 0.00000 0.00001 0.00000 0.00001 2.06012 R14 2.06013 0.00000 -0.00002 0.00000 -0.00001 2.06011 R15 2.06014 -0.00001 -0.00001 -0.00002 -0.00003 2.06010 R16 2.06009 0.00001 0.00000 0.00002 0.00002 2.06012 A1 1.91066 -0.00001 0.00000 -0.00003 -0.00003 1.91064 A2 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A3 1.91058 0.00001 0.00005 0.00001 0.00006 1.91064 A4 1.91056 0.00001 0.00002 0.00006 0.00008 1.91064 A5 1.91066 0.00000 0.00000 -0.00001 -0.00002 1.91064 A6 1.91071 -0.00001 -0.00007 -0.00002 -0.00009 1.91062 A7 1.90051 -0.00001 0.00000 -0.00001 -0.00001 1.90050 A8 1.90042 0.00001 0.00007 0.00001 0.00007 1.90049 A9 1.90046 0.00000 0.00005 -0.00001 0.00004 1.90050 A10 1.92070 0.00000 -0.00007 -0.00001 -0.00008 1.92063 A11 1.92065 0.00001 0.00002 0.00000 0.00002 1.92067 A12 1.92074 -0.00001 -0.00007 0.00002 -0.00005 1.92069 A13 1.90045 0.00001 0.00006 -0.00002 0.00004 1.90048 A14 1.90051 -0.00001 -0.00001 0.00000 -0.00001 1.90050 A15 1.90060 -0.00002 -0.00005 -0.00003 -0.00008 1.90052 A16 1.92067 0.00000 -0.00003 0.00001 -0.00001 1.92066 A17 1.92070 0.00000 -0.00004 0.00003 -0.00002 1.92068 A18 1.92054 0.00001 0.00008 0.00001 0.00008 1.92063 A19 1.90049 0.00000 0.00004 -0.00004 0.00000 1.90049 A20 1.90051 0.00000 -0.00001 0.00001 0.00000 1.90050 A21 1.90050 0.00000 0.00001 0.00001 0.00002 1.90052 A22 1.92058 0.00001 0.00003 0.00002 0.00006 1.92064 A23 1.92067 0.00000 -0.00002 0.00008 0.00006 1.92073 A24 1.92072 0.00000 -0.00005 -0.00007 -0.00012 1.92059 A25 1.90053 -0.00001 -0.00006 0.00001 -0.00005 1.90048 A26 1.90049 -0.00001 0.00004 -0.00003 0.00001 1.90050 A27 1.90036 0.00003 0.00007 0.00001 0.00008 1.90045 A28 1.92057 0.00001 0.00008 0.00001 0.00009 1.92066 A29 1.92080 -0.00001 -0.00010 -0.00001 -0.00011 1.92068 A30 1.92071 -0.00001 -0.00003 0.00001 -0.00002 1.92069 D1 -1.04713 0.00000 0.00002 -0.00002 0.00001 -1.04712 D2 1.04728 0.00000 -0.00002 -0.00003 -0.00004 1.04723 D3 -3.14149 0.00000 -0.00003 0.00000 -0.00003 -3.14153 D4 1.04719 0.00001 0.00005 0.00003 0.00009 1.04728 D5 -3.14159 0.00000 0.00001 0.00002 0.00003 -3.14156 D6 -1.04717 0.00000 0.00000 0.00005 0.00004 -1.04713 D7 -3.14154 0.00000 0.00000 0.00001 0.00001 -3.14153 D8 -1.04713 0.00000 -0.00004 0.00000 -0.00004 -1.04718 D9 1.04728 0.00000 -0.00006 0.00002 -0.00003 1.04725 D10 1.04767 0.00000 -0.00033 0.00001 -0.00032 1.04735 D11 -3.14113 0.00000 -0.00033 0.00002 -0.00032 -3.14145 D12 -1.04680 0.00000 -0.00028 0.00001 -0.00027 -1.04707 D13 -1.04670 0.00000 -0.00034 0.00000 -0.00034 -1.04704 D14 1.04769 0.00000 -0.00035 0.00001 -0.00034 1.04735 D15 -3.14117 0.00000 -0.00030 0.00000 -0.00030 -3.14147 D16 -3.14115 0.00000 -0.00027 0.00000 -0.00027 -3.14142 D17 -1.04677 0.00000 -0.00028 0.00001 -0.00027 -1.04704 D18 1.04756 0.00001 -0.00022 0.00000 -0.00022 1.04733 D19 1.04779 0.00000 -0.00031 0.00006 -0.00025 1.04754 D20 -3.14109 0.00000 -0.00026 0.00007 -0.00019 -3.14128 D21 -1.04662 0.00000 -0.00032 -0.00001 -0.00033 -1.04695 D22 -3.14101 -0.00001 -0.00030 0.00006 -0.00024 -3.14125 D23 -1.04671 0.00000 -0.00024 0.00007 -0.00018 -1.04688 D24 1.04777 0.00000 -0.00030 -0.00001 -0.00032 1.04745 D25 -1.04658 0.00000 -0.00033 0.00006 -0.00027 -1.04685 D26 1.04772 0.00000 -0.00028 0.00007 -0.00020 1.04752 D27 -3.14099 0.00000 -0.00034 -0.00001 -0.00034 -3.14134 D28 1.04748 0.00000 -0.00019 0.00002 -0.00017 1.04731 D29 -3.14141 0.00000 -0.00010 0.00003 -0.00008 -3.14148 D30 -1.04703 0.00000 -0.00007 0.00002 -0.00005 -1.04708 D31 -1.04694 0.00000 -0.00022 0.00006 -0.00016 -1.04710 D32 1.04737 0.00000 -0.00013 0.00006 -0.00007 1.04729 D33 -3.14144 0.00001 -0.00010 0.00006 -0.00004 -3.14149 D34 -3.14130 0.00000 -0.00020 0.00001 -0.00019 -3.14150 D35 -1.04700 0.00000 -0.00011 0.00001 -0.00010 -1.04710 D36 1.04738 0.00000 -0.00008 0.00001 -0.00008 1.04730 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000576 0.000006 NO RMS Displacement 0.000164 0.000004 NO Predicted change in Energy=-1.105776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195116 0.073176 -0.000003 2 6 0 0.308050 0.784722 -1.232432 3 1 0 -0.060541 1.810634 -1.222882 4 1 0 1.398160 0.779248 -1.222800 5 1 0 -0.060486 0.263452 -2.116139 6 6 0 0.307887 0.784805 1.232450 7 1 0 -0.060908 1.810643 1.222892 8 1 0 -0.060582 0.263475 2.116129 9 1 0 1.398000 0.779491 1.222915 10 6 0 -1.704539 0.073058 -0.000112 11 1 0 -2.057380 -0.443030 -0.893208 12 1 0 -2.057521 -0.442381 0.893298 13 1 0 -2.057596 1.104471 -0.000431 14 6 0 0.308124 -1.349912 0.000073 15 1 0 1.398233 -1.338777 0.000253 16 1 0 -0.060563 -1.854616 0.893267 17 1 0 -0.060295 -1.854559 -0.893270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509422 0.000000 3 H 2.128921 1.090159 0.000000 4 H 2.128920 1.090167 1.786496 0.000000 5 H 2.128935 1.090174 1.786527 1.786547 0.000000 6 C 1.509427 2.464882 2.686396 2.686444 3.408894 7 H 2.128915 2.686496 2.445775 3.028872 3.680072 8 H 2.128926 3.408877 3.680041 3.680000 4.232268 9 H 2.128951 2.686401 3.028618 2.445716 3.680050 10 C 1.509423 2.464871 2.686460 3.408873 2.686397 11 H 2.128923 2.686579 3.029034 3.680130 2.445866 12 H 2.128929 3.408876 3.679977 4.232256 3.680090 13 H 2.128944 2.686325 2.445666 3.679974 3.028527 14 C 1.509447 2.464900 3.408898 2.686433 2.686480 15 H 2.128936 2.686495 3.680064 2.445790 3.028880 16 H 2.128947 3.408896 4.232274 3.680062 3.680045 17 H 2.128911 2.686356 3.679984 3.028634 2.445686 6 7 8 9 10 6 C 0.000000 7 H 1.090158 0.000000 8 H 1.090158 1.786506 0.000000 9 H 1.090168 1.786530 1.786495 0.000000 10 C 2.464884 2.686349 2.686509 3.408900 0.000000 11 H 3.408884 3.680058 3.680008 4.232280 1.090167 12 H 2.686293 3.028402 2.445673 3.679980 1.090163 13 H 2.686576 2.445805 3.029054 3.680127 1.090166 14 C 2.464908 3.408897 2.686383 2.686547 2.464884 15 H 2.686404 3.680053 3.028578 2.445805 3.408881 16 H 2.686512 3.680051 2.445751 3.028960 2.686393 17 H 3.408883 4.232239 3.680020 3.680093 2.686443 11 12 13 14 15 11 H 0.000000 12 H 1.786506 0.000000 13 H 1.786563 1.786478 0.000000 14 C 2.686261 2.686585 3.408904 0.000000 15 H 3.679931 3.680121 4.232282 1.090165 0.000000 16 H 3.028423 2.445864 3.680085 1.090161 1.786519 17 H 2.445560 3.029024 3.679977 1.090166 1.786537 16 17 16 H 0.000000 17 H 1.786536 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 7 0 -0.000006 -0.000001 -0.000003 2 6 0 -0.293096 -1.201893 -0.864821 3 1 0 -1.140334 -1.742473 -0.442438 4 1 0 -0.531818 -0.861734 -1.872674 5 1 0 0.587232 -1.844584 -0.886021 6 6 0 -1.211489 0.899548 0.038586 7 1 0 -2.051497 0.342647 0.454150 8 1 0 -0.989605 1.763753 0.664973 9 1 0 -1.443214 1.223299 -0.976281 10 6 0 0.332551 -0.456445 1.399791 11 1 0 1.208249 -1.104604 1.360983 12 1 0 0.542088 0.418228 2.015824 13 1 0 -0.519391 -1.003086 1.804563 14 6 0 1.172045 0.758786 -0.573562 15 1 0 0.921873 1.083807 -1.583629 16 1 0 1.375443 1.623950 0.057763 17 1 0 2.040951 0.100830 -0.597154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174525 4.6174099 4.6173932 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 213.0897412851 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= 0.847897 0.105568 -0.497536 0.149614 Ang= 64.03 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272444 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -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 7 -0.000002229 -0.000023666 0.000015660 2 6 0.000000310 0.000003005 0.000007548 3 1 -0.000003271 0.000003038 -0.000003206 4 1 0.000000130 -0.000003162 -0.000005847 5 1 0.000007328 0.000004808 -0.000005018 6 6 0.000001748 -0.000005773 -0.000007904 7 1 -0.000000239 0.000005323 0.000002197 8 1 -0.000001107 -0.000000488 0.000007878 9 1 -0.000001243 -0.000002330 -0.000005566 10 6 -0.000001164 -0.000003740 0.000004862 11 1 -0.000001985 0.000008693 0.000002404 12 1 0.000001179 -0.000003238 -0.000001185 13 1 0.000003633 -0.000001895 -0.000004204 14 6 -0.000002687 0.000015310 -0.000010118 15 1 -0.000002630 0.000000058 -0.000002495 16 1 -0.000001391 0.000001916 0.000000947 17 1 0.000003616 0.000002143 0.000004045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023666 RMS 0.000006033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019346 RMS 0.000004115 Search for a local minimum. Step number 81 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 DE= 3.87D-06 DEPred=-1.11D-08 R=-3.50D+02 Trust test=-3.50D+02 RLast= 1.30D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 1 ITU= -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 -1 ITU= 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 -1 ITU= 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 1 ITU= 0 Eigenvalues --- 0.00209 0.00476 0.00888 0.01196 0.02650 Eigenvalues --- 0.03847 0.04158 0.05067 0.05357 0.05772 Eigenvalues --- 0.06423 0.06756 0.07580 0.08366 0.10479 Eigenvalues --- 0.13589 0.14408 0.15658 0.18067 0.19311 Eigenvalues --- 0.20595 0.21500 0.23248 0.24376 0.25547 Eigenvalues --- 0.26190 0.29105 0.30975 0.32724 0.35120 Eigenvalues --- 0.35436 0.38056 0.38236 0.39911 0.40596 Eigenvalues --- 0.43042 0.45522 0.49518 0.52825 0.54937 Eigenvalues --- 0.59808 0.68395 0.72668 0.79324 1.08641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-2.42437627D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.50421 -0.01643 -0.03494 0.00191 0.54525 Iteration 1 RMS(Cart)= 0.00009123 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 2.85239 0.00001 0.00001 0.00000 0.00000 2.85240 R2 2.85240 0.00000 -0.00002 0.00000 -0.00002 2.85239 R3 2.85240 0.00000 0.00001 -0.00004 -0.00003 2.85237 R4 2.85244 -0.00002 -0.00003 -0.00002 -0.00005 2.85239 R5 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R7 2.06013 0.00000 -0.00001 0.00003 0.00002 2.06015 R8 2.06010 0.00001 0.00000 0.00002 0.00003 2.06013 R9 2.06010 0.00001 0.00001 0.00001 0.00002 2.06012 R10 2.06012 0.00000 -0.00001 0.00002 0.00001 2.06013 R11 2.06012 -0.00001 0.00000 -0.00001 -0.00001 2.06011 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06010 0.00000 0.00001 0.00000 0.00000 2.06011 R16 2.06012 -0.00001 -0.00001 0.00000 -0.00001 2.06011 A1 1.91064 0.00000 0.00000 -0.00003 -0.00002 1.91061 A2 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A3 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A4 1.91064 0.00000 -0.00001 0.00004 0.00003 1.91066 A5 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91063 A6 1.91062 0.00000 0.00001 0.00001 0.00003 1.91065 A7 1.90050 0.00000 0.00001 0.00002 0.00003 1.90052 A8 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A9 1.90050 0.00001 0.00001 0.00004 0.00004 1.90054 A10 1.92063 0.00000 0.00001 -0.00002 -0.00001 1.92062 A11 1.92067 -0.00001 0.00000 -0.00002 -0.00002 1.92065 A12 1.92069 -0.00001 -0.00002 -0.00002 -0.00004 1.92065 A13 1.90048 0.00000 0.00001 -0.00001 0.00000 1.90048 A14 1.90050 0.00001 0.00001 0.00003 0.00004 1.90054 A15 1.90052 -0.00001 0.00001 -0.00003 -0.00002 1.90050 A16 1.92066 0.00000 -0.00001 -0.00001 -0.00003 1.92063 A17 1.92068 0.00000 -0.00003 0.00003 0.00000 1.92068 A18 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A19 1.90049 0.00001 0.00002 -0.00001 0.00001 1.90050 A20 1.90050 0.00000 0.00000 0.00003 0.00003 1.90053 A21 1.90052 -0.00001 -0.00001 -0.00003 -0.00004 1.90048 A22 1.92064 0.00000 0.00000 0.00002 0.00002 1.92066 A23 1.92073 0.00000 -0.00004 0.00003 -0.00001 1.92071 A24 1.92059 0.00000 0.00003 -0.00004 -0.00001 1.92059 A25 1.90048 0.00000 0.00001 0.00000 0.00001 1.90049 A26 1.90050 -0.00001 0.00001 -0.00003 -0.00002 1.90048 A27 1.90045 0.00000 0.00001 0.00003 0.00004 1.90048 A28 1.92066 0.00000 -0.00002 0.00001 -0.00001 1.92065 A29 1.92068 0.00000 0.00000 -0.00002 -0.00002 1.92066 A30 1.92069 0.00000 -0.00001 0.00001 0.00001 1.92070 D1 -1.04712 0.00000 -0.00003 -0.00015 -0.00018 -1.04730 D2 1.04723 0.00000 -0.00002 -0.00016 -0.00018 1.04705 D3 -3.14153 0.00000 -0.00004 -0.00016 -0.00020 3.14146 D4 1.04728 0.00000 -0.00005 -0.00012 -0.00017 1.04711 D5 -3.14156 0.00000 -0.00004 -0.00013 -0.00016 3.14146 D6 -1.04713 0.00000 -0.00006 -0.00013 -0.00019 -1.04732 D7 -3.14153 0.00000 -0.00003 -0.00011 -0.00014 3.14151 D8 -1.04718 0.00000 -0.00002 -0.00012 -0.00014 -1.04732 D9 1.04725 0.00000 -0.00004 -0.00012 -0.00016 1.04709 D10 1.04735 0.00000 -0.00007 0.00006 -0.00001 1.04735 D11 -3.14145 0.00000 -0.00007 0.00006 -0.00002 -3.14146 D12 -1.04707 0.00000 -0.00005 0.00005 0.00001 -1.04707 D13 -1.04704 0.00000 -0.00006 0.00006 0.00000 -1.04704 D14 1.04735 0.00000 -0.00007 0.00006 -0.00001 1.04734 D15 -3.14147 0.00000 -0.00004 0.00006 0.00001 -3.14145 D16 -3.14142 0.00000 -0.00007 0.00003 -0.00004 -3.14146 D17 -1.04704 0.00000 -0.00008 0.00003 -0.00005 -1.04709 D18 1.04733 0.00000 -0.00005 0.00002 -0.00003 1.04731 D19 1.04754 0.00000 -0.00014 -0.00002 -0.00016 1.04737 D20 -3.14128 0.00000 -0.00013 0.00001 -0.00012 -3.14140 D21 -1.04695 0.00000 -0.00009 -0.00004 -0.00013 -1.04708 D22 -3.14125 0.00000 -0.00014 -0.00004 -0.00018 -3.14143 D23 -1.04688 0.00000 -0.00013 -0.00001 -0.00014 -1.04702 D24 1.04745 0.00000 -0.00009 -0.00006 -0.00015 1.04730 D25 -1.04685 0.00000 -0.00014 -0.00003 -0.00017 -1.04702 D26 1.04752 0.00000 -0.00013 0.00001 -0.00012 1.04740 D27 -3.14134 0.00000 -0.00009 -0.00004 -0.00014 -3.14147 D28 1.04731 0.00000 -0.00002 -0.00005 -0.00007 1.04724 D29 -3.14148 0.00000 -0.00003 -0.00006 -0.00009 -3.14157 D30 -1.04708 0.00000 -0.00003 -0.00004 -0.00007 -1.04715 D31 -1.04710 0.00000 -0.00002 0.00000 -0.00003 -1.04713 D32 1.04729 0.00000 -0.00003 -0.00001 -0.00004 1.04725 D33 -3.14149 0.00000 -0.00003 0.00000 -0.00003 -3.14151 D34 -3.14150 0.00000 -0.00002 -0.00005 -0.00007 -3.14156 D35 -1.04710 0.00000 -0.00002 -0.00006 -0.00008 -1.04719 D36 1.04730 0.00000 -0.00002 -0.00004 -0.00006 1.04724 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-2.958690D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195141 0.073157 0.000008 2 6 0 0.308035 0.784707 -1.232417 3 1 0 -0.060676 1.810580 -1.222973 4 1 0 1.398152 0.779370 -1.222701 5 1 0 -0.060330 0.263360 -2.116164 6 6 0 0.307898 0.784782 1.232437 7 1 0 -0.060874 1.810643 1.222874 8 1 0 -0.060563 0.263498 2.116161 9 1 0 1.398017 0.779438 1.222860 10 6 0 -1.704550 0.073060 -0.000112 11 1 0 -2.057400 -0.442867 -0.893292 12 1 0 -2.057575 -0.442482 0.893224 13 1 0 -2.057550 1.104487 -0.000290 14 6 0 0.308111 -1.349901 0.000082 15 1 0 1.398220 -1.338760 0.000199 16 1 0 -0.060515 -1.854572 0.893322 17 1 0 -0.060330 -1.854599 -0.893217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509424 0.000000 3 H 2.128943 1.090161 0.000000 4 H 2.128928 1.090174 1.786497 0.000000 5 H 2.128975 1.090185 1.786527 1.786536 0.000000 6 C 1.509417 2.464854 2.686474 2.686333 3.408900 7 H 2.128917 2.686465 2.445847 3.028716 3.680117 8 H 2.128954 3.408886 3.680119 3.679942 4.232325 9 H 2.128932 2.686349 3.028718 2.445560 3.679971 10 C 1.509409 2.464856 2.686389 3.408864 2.686512 11 H 2.128914 2.686490 3.028798 3.680110 2.445907 12 H 2.128939 3.408879 3.679970 4.232270 3.680165 13 H 2.128899 2.686334 2.445614 3.679928 3.028747 14 C 1.509422 2.464875 3.408886 2.686481 2.686421 15 H 2.128922 2.686440 3.680064 2.445805 3.028721 16 H 2.128913 3.408869 4.232261 3.680069 3.680032 17 H 2.128912 2.686389 3.679983 3.028782 2.445680 6 7 8 9 10 6 C 0.000000 7 H 1.090172 0.000000 8 H 1.090170 1.786510 0.000000 9 H 1.090173 1.786545 1.786516 0.000000 10 C 2.464888 2.686365 2.686553 3.408892 0.000000 11 H 3.408883 3.680025 3.680098 4.232261 1.090163 12 H 2.686393 3.028540 2.445821 3.680063 1.090165 13 H 2.686480 2.445711 3.028958 3.680040 1.090161 14 C 2.464867 3.408872 2.686404 2.686478 2.464877 15 H 2.686381 3.680031 3.028626 2.445744 3.408873 16 H 2.686432 3.680000 2.445722 3.028848 2.686417 17 H 3.408861 4.232238 3.680040 3.680042 2.686441 11 12 13 14 15 11 H 0.000000 12 H 1.786516 0.000000 13 H 1.786549 1.786471 0.000000 14 C 2.686349 2.686556 3.408867 0.000000 15 H 3.679981 3.680126 4.232234 1.090166 0.000000 16 H 3.028605 2.445863 3.680043 1.090162 1.786515 17 H 2.445665 3.028933 3.680000 1.090162 1.786518 16 17 16 H 0.000000 17 H 1.786538 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 7 0 0.000008 0.000011 0.000011 2 6 0 0.157291 -1.016685 -1.104503 3 1 0 0.438858 -1.974026 -0.665563 4 1 0 -0.791081 -1.112693 -1.633513 5 1 0 0.934393 -0.676597 -1.789307 6 6 0 -1.073973 -0.458301 0.956493 7 1 0 -0.782856 -1.419931 1.379568 8 1 0 -1.179773 0.282178 1.749567 9 1 0 -2.012707 -0.558674 0.411349 10 6 0 1.306732 0.143226 0.741819 11 1 0 2.074942 0.474451 0.042821 12 1 0 1.182583 0.878852 1.536741 13 1 0 1.579328 -0.823170 1.166345 14 6 0 -0.390046 1.331768 -0.593820 15 1 0 -1.334143 1.217612 -1.126839 16 1 0 -0.500991 2.058314 0.211336 17 1 0 0.391360 1.653560 -1.282519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174971 4.6174680 4.6174346 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 213.0905642165 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= 0.831246 -0.108956 -0.312826 -0.446428 Ang= -67.55 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273286 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -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 7 0.000001007 -0.000009738 0.000015107 2 6 0.000008313 -0.000006112 -0.000014787 3 1 -0.000004687 0.000001916 0.000003453 4 1 -0.000002166 -0.000000736 -0.000006478 5 1 0.000003014 0.000004633 0.000012878 6 6 0.000002388 0.000008926 0.000005631 7 1 0.000005538 -0.000003327 -0.000001318 8 1 -0.000002671 -0.000001402 -0.000006869 9 1 -0.000010817 0.000001447 -0.000005542 10 6 0.000001859 0.000005080 0.000003168 11 1 -0.000003698 0.000000293 -0.000000093 12 1 0.000002023 -0.000004290 0.000002457 13 1 -0.000002538 0.000002808 -0.000004329 14 6 0.000002996 0.000007118 0.000002113 15 1 0.000001562 -0.000001866 -0.000002246 16 1 -0.000000043 -0.000003051 -0.000003620 17 1 -0.000002080 -0.000001700 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015107 RMS 0.000005453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014164 RMS 0.000003632 Search for a local minimum. Step number 82 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 DE= -8.41D-07 DEPred=-2.96D-09 R= 2.84D+02 Trust test= 2.84D+02 RLast= 7.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 0 ITU= 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 -1 ITU= -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 0 ITU= -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 1 ITU= 1 0 Eigenvalues --- 0.00275 0.00518 0.00941 0.01276 0.02616 Eigenvalues --- 0.04124 0.04614 0.04956 0.05703 0.06217 Eigenvalues --- 0.06713 0.07152 0.07729 0.08356 0.10824 Eigenvalues --- 0.14423 0.14867 0.17283 0.19019 0.20532 Eigenvalues --- 0.20911 0.22070 0.22893 0.26035 0.27081 Eigenvalues --- 0.29994 0.31229 0.33441 0.34222 0.35391 Eigenvalues --- 0.37830 0.38246 0.39014 0.41750 0.43516 Eigenvalues --- 0.44257 0.46305 0.52215 0.53235 0.58424 Eigenvalues --- 0.68207 0.72380 0.80835 0.95900 1.08038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.66010 0.19493 0.06293 0.08088 0.00116 Iteration 1 RMS(Cart)= 0.00003858 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 2.85240 0.00001 0.00001 0.00000 0.00001 2.85241 R2 2.85239 -0.00001 0.00001 -0.00001 0.00000 2.85238 R3 2.85237 0.00000 0.00002 0.00000 0.00002 2.85239 R4 2.85239 0.00000 0.00001 -0.00001 0.00000 2.85240 R5 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R6 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06012 R7 2.06015 -0.00001 -0.00001 -0.00001 -0.00002 2.06013 R8 2.06013 -0.00001 -0.00001 0.00000 -0.00001 2.06012 R9 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R10 2.06013 -0.00001 0.00000 -0.00001 -0.00001 2.06012 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 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 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 A1 1.91061 0.00000 0.00001 0.00000 0.00001 1.91062 A2 1.91062 0.00000 0.00000 0.00000 0.00001 1.91063 A3 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A4 1.91066 0.00000 -0.00002 -0.00001 -0.00003 1.91064 A5 1.91063 0.00000 0.00001 0.00001 0.00002 1.91064 A6 1.91065 0.00000 -0.00001 0.00001 0.00000 1.91065 A7 1.90052 -0.00001 -0.00001 0.00000 -0.00001 1.90051 A8 1.90049 0.00001 0.00000 0.00001 0.00001 1.90050 A9 1.90054 0.00000 -0.00002 0.00001 -0.00001 1.90053 A10 1.92062 0.00000 0.00001 0.00001 0.00001 1.92063 A11 1.92065 0.00000 0.00000 0.00000 0.00001 1.92066 A12 1.92065 0.00000 0.00001 -0.00002 0.00000 1.92064 A13 1.90048 0.00000 -0.00001 0.00001 0.00000 1.90048 A14 1.90054 -0.00001 -0.00002 -0.00001 -0.00002 1.90052 A15 1.90050 0.00000 0.00002 -0.00002 0.00000 1.90050 A16 1.92063 0.00000 0.00001 0.00000 0.00001 1.92064 A17 1.92068 0.00000 0.00001 0.00000 0.00000 1.92068 A18 1.92064 0.00001 -0.00001 0.00002 0.00001 1.92064 A19 1.90050 0.00000 0.00000 0.00000 0.00000 1.90050 A20 1.90053 0.00000 0.00000 -0.00001 -0.00002 1.90052 A21 1.90048 0.00000 0.00002 0.00000 0.00002 1.90050 A22 1.92066 0.00000 -0.00001 0.00000 -0.00001 1.92065 A23 1.92071 0.00000 -0.00001 -0.00001 -0.00002 1.92069 A24 1.92059 0.00000 0.00001 0.00001 0.00003 1.92061 A25 1.90049 0.00000 0.00000 0.00000 -0.00001 1.90049 A26 1.90048 0.00000 0.00000 0.00001 0.00002 1.90050 A27 1.90048 0.00000 -0.00001 0.00000 -0.00001 1.90047 A28 1.92065 0.00000 0.00001 -0.00001 0.00001 1.92066 A29 1.92066 0.00000 0.00000 0.00000 0.00001 1.92067 A30 1.92070 0.00000 0.00000 -0.00001 -0.00001 1.92069 D1 -1.04730 0.00000 0.00009 0.00001 0.00010 -1.04721 D2 1.04705 0.00000 0.00009 0.00002 0.00011 1.04716 D3 3.14146 0.00000 0.00010 0.00000 0.00010 3.14156 D4 1.04711 0.00000 0.00007 0.00000 0.00007 1.04718 D5 3.14146 0.00000 0.00007 0.00001 0.00009 3.14155 D6 -1.04732 0.00000 0.00008 0.00000 0.00008 -1.04724 D7 3.14151 0.00000 0.00006 0.00001 0.00007 3.14158 D8 -1.04732 0.00000 0.00007 0.00002 0.00008 -1.04723 D9 1.04709 0.00000 0.00007 0.00000 0.00008 1.04716 D10 1.04735 0.00000 0.00002 -0.00003 0.00000 1.04735 D11 -3.14146 0.00000 0.00002 -0.00003 0.00000 -3.14147 D12 -1.04707 0.00000 0.00001 -0.00002 -0.00001 -1.04708 D13 -1.04704 0.00000 0.00003 -0.00002 0.00000 -1.04704 D14 1.04734 0.00000 0.00002 -0.00003 0.00000 1.04734 D15 -3.14145 0.00000 0.00001 -0.00001 0.00000 -3.14146 D16 -3.14146 0.00000 0.00004 -0.00003 0.00001 -3.14146 D17 -1.04709 0.00000 0.00004 -0.00003 0.00001 -1.04708 D18 1.04731 0.00000 0.00002 -0.00002 0.00000 1.04731 D19 1.04737 0.00000 0.00007 -0.00004 0.00003 1.04740 D20 -3.14140 0.00000 0.00006 -0.00004 0.00001 -3.14138 D21 -1.04708 0.00000 0.00008 -0.00004 0.00005 -1.04703 D22 -3.14143 0.00000 0.00008 -0.00005 0.00003 -3.14140 D23 -1.04702 0.00000 0.00006 -0.00005 0.00001 -1.04700 D24 1.04730 0.00000 0.00009 -0.00004 0.00005 1.04735 D25 -1.04702 0.00000 0.00008 -0.00004 0.00004 -1.04698 D26 1.04740 0.00000 0.00006 -0.00004 0.00002 1.04741 D27 -3.14147 0.00000 0.00009 -0.00004 0.00005 -3.14142 D28 1.04724 0.00000 0.00001 0.00000 0.00001 1.04725 D29 -3.14157 0.00000 0.00003 0.00000 0.00002 -3.14155 D30 -1.04715 0.00000 0.00002 0.00000 0.00001 -1.04713 D31 -1.04713 0.00000 -0.00001 0.00000 -0.00001 -1.04714 D32 1.04725 0.00000 0.00000 0.00000 0.00000 1.04725 D33 -3.14151 0.00000 -0.00001 0.00000 -0.00001 -3.14152 D34 -3.14156 0.00000 0.00001 0.00000 0.00001 -3.14155 D35 -1.04719 0.00000 0.00003 0.00000 0.00003 -1.04716 D36 1.04724 0.00000 0.00002 0.00000 0.00002 1.04725 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.117757D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195127 0.073159 0.000009 2 6 0 0.308048 0.784705 -1.232424 3 1 0 -0.060604 1.810599 -1.222935 4 1 0 1.398159 0.779290 -1.222761 5 1 0 -0.060388 0.263398 -2.116153 6 6 0 0.307882 0.784794 1.232443 7 1 0 -0.060902 1.810645 1.222872 8 1 0 -0.060597 0.263493 2.116144 9 1 0 1.397994 0.779460 1.222886 10 6 0 -1.704547 0.073063 -0.000099 11 1 0 -2.057407 -0.442894 -0.893258 12 1 0 -2.057548 -0.442464 0.893251 13 1 0 -2.057566 1.104483 -0.000326 14 6 0 0.308124 -1.349900 0.000078 15 1 0 1.398232 -1.338754 0.000201 16 1 0 -0.060510 -1.854596 0.893303 17 1 0 -0.060316 -1.854582 -0.893230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509428 0.000000 3 H 2.128940 1.090162 0.000000 4 H 2.128931 1.090167 1.786501 0.000000 5 H 2.128963 1.090175 1.786525 1.786520 0.000000 6 C 1.509416 2.464868 2.686436 2.686403 3.408896 7 H 2.128913 2.686477 2.445807 3.028807 3.680090 8 H 2.128932 3.408881 3.680079 3.679986 4.232297 9 H 2.128926 2.686366 3.028662 2.445647 3.679998 10 C 1.509420 2.464873 2.686431 3.408877 2.686479 11 H 2.128926 2.686524 3.028885 3.680115 2.445896 12 H 2.128934 3.408883 3.679989 4.232269 3.680135 13 H 2.128922 2.686346 2.445655 3.679963 3.028674 14 C 1.509423 2.464873 3.408882 2.686441 2.686441 15 H 2.128918 2.686437 3.680039 2.445761 3.028765 16 H 2.128928 3.408879 4.232271 3.680054 3.680043 17 H 2.128904 2.686369 3.679981 3.028700 2.445686 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.090164 1.786508 0.000000 9 H 1.090167 1.786539 1.786510 0.000000 10 C 2.464872 2.686339 2.686507 3.408879 0.000000 11 H 3.408874 3.680011 3.680045 4.232259 1.090163 12 H 2.686350 3.028489 2.445743 3.680018 1.090161 13 H 2.686497 2.445719 3.028959 3.680052 1.090161 14 C 2.464882 3.408878 2.686397 2.686495 2.464887 15 H 2.686399 3.680042 3.028629 2.445770 3.408880 16 H 2.686467 3.680028 2.445739 3.028880 2.686427 17 H 3.408865 4.232230 3.680023 3.680053 2.686446 11 12 13 14 15 11 H 0.000000 12 H 1.786509 0.000000 13 H 1.786534 1.786484 0.000000 14 C 2.686344 2.686559 3.408883 0.000000 15 H 3.679983 3.680121 4.232251 1.090165 0.000000 16 H 3.028580 2.445869 3.680075 1.090165 1.786520 17 H 2.445657 3.028948 3.679994 1.090160 1.786521 16 17 16 H 0.000000 17 H 1.786533 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 7 0 0.000003 0.000005 0.000010 2 6 0 -0.701959 -0.380294 -1.281003 3 1 0 0.013301 -0.866877 -1.944399 4 1 0 -1.518670 -1.063299 -1.046585 5 1 0 -1.092972 0.522477 -1.750679 6 6 0 0.546932 -1.241507 0.661715 7 1 0 1.252618 -1.721316 -0.016707 8 1 0 1.051354 -0.956275 1.585110 9 1 0 -0.279482 -1.917854 0.880936 10 6 0 1.134377 0.946377 -0.309709 11 1 0 0.729140 1.838953 -0.786727 12 1 0 1.634493 1.214513 0.621117 13 1 0 1.835300 0.449541 -0.980763 14 6 0 -0.979355 0.675430 0.928996 15 1 0 -1.793901 -0.015771 1.146285 16 1 0 -0.462977 0.945869 1.850232 17 1 0 -1.368195 1.569974 0.442123 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174740 4.6174438 4.6174384 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 213.0903752512 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= 0.783612 -0.279196 -0.462174 -0.307241 Ang= -76.81 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273765 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -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 7 0.000005845 0.000002636 0.000004712 2 6 0.000011905 -0.000002664 -0.000007500 3 1 -0.000005555 0.000005605 0.000002082 4 1 -0.000003964 -0.000001059 -0.000001695 5 1 -0.000004883 -0.000001376 0.000005972 6 6 -0.000002817 0.000000466 0.000001471 7 1 0.000002957 -0.000002191 -0.000002023 8 1 0.000000920 -0.000000634 -0.000003096 9 1 -0.000000817 0.000001117 -0.000000586 10 6 0.000000776 0.000001371 0.000001315 11 1 -0.000004557 0.000000933 -0.000000602 12 1 0.000006042 -0.000006033 0.000004768 13 1 -0.000001013 0.000001023 -0.000003444 14 6 -0.000006778 0.000004891 -0.000004616 15 1 0.000001866 -0.000001885 0.000000369 16 1 0.000001747 -0.000000814 0.000000561 17 1 -0.000001674 -0.000001387 0.000002313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011905 RMS 0.000003719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010900 RMS 0.000002687 Search for a local minimum. Step number 83 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 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 DE= -4.79D-07 DEPred=-1.12D-09 R= 4.29D+02 Trust test= 4.29D+02 RLast= 2.96D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 0 -1 ITU= 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 1 ITU= -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 0 ITU= 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 1 ITU= 1 1 0 Eigenvalues --- 0.00169 0.00327 0.00913 0.01379 0.03211 Eigenvalues --- 0.04178 0.04878 0.05339 0.05365 0.05765 Eigenvalues --- 0.06628 0.07017 0.07709 0.08140 0.10844 Eigenvalues --- 0.12147 0.15570 0.16950 0.19445 0.20749 Eigenvalues --- 0.21131 0.22048 0.23103 0.25138 0.26276 Eigenvalues --- 0.28562 0.32059 0.32562 0.34387 0.35968 Eigenvalues --- 0.37795 0.38693 0.40712 0.41094 0.45324 Eigenvalues --- 0.47102 0.50209 0.53611 0.55493 0.64679 Eigenvalues --- 0.67344 0.81084 0.84721 1.04191 1.29600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-1.74026298D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.50515 -0.00160 0.30083 0.06294 0.13268 Iteration 1 RMS(Cart)= 0.00004193 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 2.85241 0.00000 0.00000 0.00000 0.00000 2.85240 R2 2.85238 0.00000 0.00001 -0.00001 0.00000 2.85238 R3 2.85239 0.00000 0.00002 0.00000 0.00001 2.85240 R4 2.85240 0.00000 0.00001 -0.00002 0.00000 2.85239 R5 2.06011 0.00001 0.00000 0.00000 0.00001 2.06011 R6 2.06012 0.00000 -0.00001 -0.00001 -0.00001 2.06011 R7 2.06013 0.00000 0.00000 -0.00001 -0.00001 2.06012 R8 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R9 2.06011 0.00000 -0.00001 0.00000 -0.00001 2.06010 R10 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06011 0.00000 0.00000 -0.00001 0.00000 2.06010 R13 2.06011 0.00000 0.00001 -0.00001 0.00000 2.06010 R14 2.06011 0.00000 0.00000 0.00001 0.00000 2.06012 R15 2.06011 0.00000 0.00000 0.00000 0.00001 2.06012 R16 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 A1 1.91062 0.00000 0.00002 0.00000 0.00002 1.91064 A2 1.91063 0.00000 0.00000 0.00001 0.00001 1.91063 A3 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91064 0.00000 -0.00001 -0.00001 -0.00003 1.91061 A5 1.91064 0.00000 0.00001 0.00000 0.00001 1.91066 A6 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91063 A7 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90051 A8 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A9 1.90053 -0.00001 -0.00002 0.00000 -0.00002 1.90051 A10 1.92063 0.00000 0.00000 0.00001 0.00001 1.92064 A11 1.92066 0.00000 0.00000 0.00000 0.00000 1.92066 A12 1.92064 0.00000 0.00002 -0.00002 0.00000 1.92065 A13 1.90048 0.00000 -0.00001 0.00001 0.00000 1.90048 A14 1.90052 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A15 1.90050 0.00000 0.00003 -0.00002 0.00000 1.90051 A16 1.92064 0.00000 0.00001 0.00001 0.00002 1.92066 A17 1.92068 0.00000 0.00001 0.00000 0.00001 1.92069 A18 1.92064 0.00000 -0.00002 0.00001 -0.00001 1.92063 A19 1.90050 0.00001 -0.00001 0.00002 0.00001 1.90052 A20 1.90052 -0.00001 0.00001 -0.00003 -0.00002 1.90050 A21 1.90050 0.00000 0.00001 0.00001 0.00002 1.90052 A22 1.92065 0.00000 -0.00001 0.00001 0.00000 1.92065 A23 1.92069 0.00000 -0.00001 -0.00002 -0.00003 1.92066 A24 1.92061 0.00001 0.00001 0.00001 0.00002 1.92063 A25 1.90049 0.00000 -0.00001 0.00001 0.00000 1.90048 A26 1.90050 0.00000 0.00000 0.00001 0.00001 1.90051 A27 1.90047 0.00000 -0.00001 0.00002 0.00001 1.90048 A28 1.92066 0.00000 0.00002 -0.00002 -0.00001 1.92065 A29 1.92067 0.00000 0.00000 0.00001 0.00001 1.92067 A30 1.92069 0.00000 0.00000 -0.00002 -0.00002 1.92067 D1 -1.04721 0.00000 0.00007 0.00003 0.00010 -1.04710 D2 1.04716 0.00000 0.00007 0.00005 0.00012 1.04728 D3 3.14156 0.00000 0.00008 0.00003 0.00012 -3.14151 D4 1.04718 0.00000 0.00007 0.00002 0.00009 1.04727 D5 3.14155 0.00000 0.00006 0.00004 0.00010 -3.14153 D6 -1.04724 0.00000 0.00008 0.00002 0.00010 -1.04714 D7 3.14158 0.00000 0.00005 0.00002 0.00007 -3.14153 D8 -1.04723 0.00000 0.00005 0.00004 0.00009 -1.04714 D9 1.04716 0.00000 0.00006 0.00003 0.00009 1.04725 D10 1.04735 0.00000 0.00002 -0.00006 -0.00003 1.04731 D11 -3.14147 0.00000 0.00002 -0.00004 -0.00002 -3.14149 D12 -1.04708 0.00000 0.00000 -0.00005 -0.00004 -1.04712 D13 -1.04704 0.00000 0.00002 -0.00006 -0.00004 -1.04707 D14 1.04734 0.00000 0.00002 -0.00005 -0.00003 1.04731 D15 -3.14146 0.00000 0.00000 -0.00005 -0.00005 -3.14150 D16 -3.14146 0.00000 0.00004 -0.00005 -0.00001 -3.14147 D17 -1.04708 0.00000 0.00004 -0.00004 0.00000 -1.04708 D18 1.04731 0.00000 0.00002 -0.00004 -0.00002 1.04729 D19 1.04740 0.00000 0.00008 -0.00008 0.00001 1.04741 D20 -3.14138 0.00000 0.00007 -0.00007 0.00000 -3.14139 D21 -1.04703 0.00000 0.00009 -0.00008 0.00002 -1.04702 D22 -3.14140 0.00000 0.00010 -0.00008 0.00002 -3.14139 D23 -1.04700 0.00000 0.00008 -0.00007 0.00001 -1.04700 D24 1.04735 0.00000 0.00010 -0.00008 0.00003 1.04737 D25 -1.04698 0.00000 0.00009 -0.00008 0.00001 -1.04698 D26 1.04741 0.00000 0.00007 -0.00008 0.00000 1.04741 D27 -3.14142 0.00000 0.00010 -0.00008 0.00002 -3.14140 D28 1.04725 0.00000 0.00001 -0.00002 -0.00001 1.04724 D29 -3.14155 0.00000 0.00003 -0.00004 -0.00001 -3.14156 D30 -1.04713 0.00000 0.00002 -0.00004 -0.00002 -1.04716 D31 -1.04714 0.00000 -0.00002 -0.00003 -0.00004 -1.04718 D32 1.04725 0.00000 0.00000 -0.00004 -0.00004 1.04721 D33 -3.14152 0.00000 0.00000 -0.00005 -0.00006 -3.14157 D34 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D35 -1.04716 0.00000 0.00002 -0.00003 -0.00001 -1.04717 D36 1.04725 0.00000 0.00002 -0.00004 -0.00002 1.04723 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.014080D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195108 0.073167 0.000003 2 6 0 0.308062 0.784711 -1.232433 3 1 0 -0.060527 1.810631 -1.222898 4 1 0 1.398167 0.779217 -1.222832 5 1 0 -0.060464 0.263446 -2.116141 6 6 0 0.307863 0.784805 1.232450 7 1 0 -0.060913 1.810655 1.222857 8 1 0 -0.060650 0.263496 2.116125 9 1 0 1.397971 0.779457 1.222940 10 6 0 -1.704536 0.073059 -0.000096 11 1 0 -2.057409 -0.442907 -0.893245 12 1 0 -2.057506 -0.442474 0.893261 13 1 0 -2.057586 1.104468 -0.000343 14 6 0 0.308134 -1.349894 0.000075 15 1 0 1.398244 -1.338752 0.000183 16 1 0 -0.060486 -1.854593 0.893309 17 1 0 -0.060328 -1.854591 -0.893215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509427 0.000000 3 H 2.128938 1.090165 0.000000 4 H 2.128933 1.090161 1.786506 0.000000 5 H 2.128943 1.090169 1.786523 1.786512 0.000000 6 C 1.509415 2.464882 2.686403 2.686485 3.408891 7 H 2.128907 2.686476 2.445755 3.028890 3.680050 8 H 2.128915 3.408878 3.680040 3.680047 4.232266 9 H 2.128925 2.686407 3.028639 2.445771 3.680049 10 C 1.509428 2.464884 2.686478 3.408886 2.686422 11 H 2.128941 2.686550 3.028968 3.680112 2.445854 12 H 2.128925 3.408881 3.680018 4.232263 3.680082 13 H 2.128945 2.686369 2.445721 3.680013 3.028600 14 C 1.509422 2.464875 3.408883 2.686408 2.686465 15 H 2.128917 2.686435 3.680020 2.445723 3.028810 16 H 2.128938 3.408890 4.232280 3.680037 3.680064 17 H 2.128909 2.686390 3.680019 3.028663 2.445737 6 7 8 9 10 6 C 0.000000 7 H 1.090163 0.000000 8 H 1.090159 1.786512 0.000000 9 H 1.090163 1.786537 1.786497 0.000000 10 C 2.464853 2.686326 2.686451 3.408865 0.000000 11 H 3.408866 3.680004 3.679995 4.232265 1.090163 12 H 2.686304 3.028466 2.445654 3.679963 1.090160 13 H 2.686505 2.445736 3.028932 3.680072 1.090160 14 C 2.464890 3.408879 2.686391 2.686499 2.464880 15 H 2.686430 3.680059 3.028660 2.445801 3.408878 16 H 2.686469 3.680033 2.445727 3.028857 2.686431 17 H 3.408874 4.232232 3.680002 3.680075 2.686431 11 12 13 14 15 11 H 0.000000 12 H 1.786506 0.000000 13 H 1.786517 1.786493 0.000000 14 C 2.686343 2.686530 3.408888 0.000000 15 H 3.679985 3.680096 4.232267 1.090167 0.000000 16 H 3.028586 2.445847 3.680090 1.090169 1.786521 17 H 2.445646 3.028909 3.679985 1.090160 1.786527 16 17 16 H 0.000000 17 H 1.786523 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 7 0 -0.000005 0.000002 0.000010 2 6 0 -0.981922 -1.124738 -0.221734 3 1 0 -0.428233 -2.048631 -0.389990 4 1 0 -1.612136 -1.222541 0.662413 5 1 0 -1.594232 -0.892066 -1.093176 6 6 0 0.855389 -0.309025 1.204641 7 1 0 1.394909 -1.239165 1.025157 8 1 0 1.560351 0.508622 1.356060 9 1 0 0.210976 -0.413291 2.077748 10 6 0 0.879969 0.147036 -1.217528 11 1 0 0.253210 0.370086 -2.081170 12 1 0 1.584953 0.960953 -1.047274 13 1 0 1.419082 -0.786760 -1.378251 14 6 0 -0.753437 1.286724 0.234617 15 1 0 -1.385351 1.170165 1.115277 16 1 0 -0.035919 2.091956 0.393481 17 1 0 -1.367569 1.500668 -0.640322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174938 4.6174451 4.6174061 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 213.0903480100 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= 0.880791 0.447662 -0.153960 0.010111 Ang= 56.52 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273435 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -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 7 -0.000001329 0.000002816 0.000003779 2 6 -0.000004540 -0.000001420 -0.000004750 3 1 0.000001466 0.000000405 0.000001195 4 1 0.000002960 -0.000002190 -0.000001552 5 1 -0.000002475 0.000002190 0.000004413 6 6 0.000002371 0.000003492 -0.000005681 7 1 0.000003000 0.000001655 0.000002102 8 1 -0.000004319 -0.000001478 0.000003670 9 1 -0.000001370 0.000001281 -0.000002128 10 6 -0.000003516 -0.000007701 0.000004474 11 1 0.000000175 0.000002608 -0.000003900 12 1 0.000002529 -0.000003167 0.000000646 13 1 0.000003073 0.000001407 -0.000002182 14 6 0.000004628 0.000005056 0.000004871 15 1 -0.000001819 -0.000004964 -0.000000954 16 1 -0.000001274 0.000001656 -0.000002775 17 1 0.000000439 -0.000001646 -0.000001226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007701 RMS 0.000003102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007811 RMS 0.000002160 Search for a local minimum. Step number 84 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 DE= 3.30D-07 DEPred=-2.01D-09 R=-1.64D+02 Trust test=-1.64D+02 RLast= 3.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 0 ITU= -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 -1 ITU= 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 -1 ITU= 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 -1 ITU= 1 1 1 Eigenvalues --- 0.00047 0.00162 0.00557 0.01095 0.03217 Eigenvalues --- 0.03969 0.04613 0.04871 0.05326 0.05681 Eigenvalues --- 0.05807 0.06603 0.07898 0.09176 0.10506 Eigenvalues --- 0.11359 0.13483 0.15695 0.18512 0.19659 Eigenvalues --- 0.20262 0.21677 0.23115 0.25369 0.26658 Eigenvalues --- 0.29952 0.31604 0.32826 0.33890 0.34407 Eigenvalues --- 0.38150 0.38485 0.38548 0.40971 0.42559 Eigenvalues --- 0.44162 0.49233 0.52338 0.56386 0.61721 Eigenvalues --- 0.64000 0.75753 0.82481 1.10269 1.19933 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-1.07738297D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.28751 0.50255 -0.32695 0.76750 -0.23062 Iteration 1 RMS(Cart)= 0.00032918 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85240 0.00000 -0.00003 0.00001 -0.00002 2.85239 R2 2.85238 0.00000 0.00001 -0.00012 -0.00011 2.85227 R3 2.85240 0.00000 0.00000 0.00003 0.00003 2.85243 R4 2.85239 0.00000 0.00003 -0.00016 -0.00013 2.85227 R5 2.06011 0.00000 -0.00001 0.00004 0.00003 2.06014 R6 2.06011 0.00000 0.00001 -0.00006 -0.00005 2.06006 R7 2.06012 0.00000 0.00001 -0.00005 -0.00005 2.06007 R8 2.06011 0.00000 -0.00001 0.00002 0.00002 2.06013 R9 2.06010 0.00001 -0.00002 -0.00004 -0.00006 2.06005 R10 2.06011 0.00000 0.00000 -0.00006 -0.00005 2.06006 R11 2.06011 0.00000 -0.00001 -0.00004 -0.00005 2.06006 R12 2.06010 0.00000 0.00001 -0.00003 -0.00002 2.06009 R13 2.06010 0.00000 0.00001 -0.00005 -0.00004 2.06006 R14 2.06012 0.00000 -0.00001 0.00002 0.00001 2.06013 R15 2.06012 0.00000 -0.00002 0.00007 0.00005 2.06017 R16 2.06010 0.00000 0.00001 -0.00002 -0.00001 2.06009 A1 1.91064 0.00000 -0.00001 0.00004 0.00003 1.91068 A2 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A3 1.91063 0.00000 0.00002 -0.00001 0.00001 1.91064 A4 1.91061 0.00000 0.00003 -0.00012 -0.00009 1.91052 A5 1.91066 0.00000 -0.00001 0.00009 0.00009 1.91074 A6 1.91063 0.00000 -0.00003 -0.00002 -0.00004 1.91059 A7 1.90051 0.00000 -0.00001 0.00005 0.00004 1.90055 A8 1.90051 0.00000 0.00001 0.00011 0.00012 1.90062 A9 1.90051 0.00000 0.00000 -0.00001 -0.00001 1.90050 A10 1.92064 0.00000 -0.00002 0.00006 0.00003 1.92068 A11 1.92066 0.00000 0.00001 -0.00005 -0.00004 1.92062 A12 1.92065 0.00000 0.00001 -0.00015 -0.00014 1.92051 A13 1.90048 0.00001 0.00001 -0.00004 -0.00003 1.90045 A14 1.90050 0.00000 -0.00001 -0.00001 -0.00001 1.90049 A15 1.90051 0.00000 -0.00001 -0.00008 -0.00009 1.90041 A16 1.92066 0.00000 0.00000 0.00003 0.00002 1.92068 A17 1.92069 0.00000 -0.00001 0.00007 0.00006 1.92075 A18 1.92063 0.00000 0.00002 0.00003 0.00005 1.92068 A19 1.90052 0.00000 -0.00001 0.00008 0.00006 1.90058 A20 1.90050 0.00000 0.00000 -0.00007 -0.00007 1.90043 A21 1.90052 0.00000 0.00001 0.00008 0.00008 1.90060 A22 1.92065 0.00000 0.00001 0.00007 0.00008 1.92073 A23 1.92066 0.00000 0.00004 -0.00028 -0.00024 1.92043 A24 1.92063 0.00000 -0.00004 0.00012 0.00008 1.92071 A25 1.90048 0.00001 -0.00001 0.00002 0.00000 1.90049 A26 1.90051 0.00000 0.00000 0.00004 0.00004 1.90056 A27 1.90048 0.00000 0.00000 0.00019 0.00019 1.90067 A28 1.92065 0.00000 0.00003 -0.00004 -0.00001 1.92064 A29 1.92067 0.00000 -0.00002 -0.00003 -0.00005 1.92063 A30 1.92067 0.00000 0.00001 -0.00018 -0.00017 1.92049 D1 -1.04710 0.00000 0.00001 0.00048 0.00049 -1.04661 D2 1.04728 0.00000 -0.00002 0.00065 0.00062 1.04791 D3 -3.14151 0.00000 0.00000 0.00052 0.00052 -3.14099 D4 1.04727 0.00000 0.00003 0.00037 0.00040 1.04767 D5 -3.14153 0.00000 0.00001 0.00053 0.00053 -3.14100 D6 -1.04714 0.00000 0.00002 0.00041 0.00043 -1.04671 D7 -3.14153 0.00000 0.00001 0.00035 0.00036 -3.14117 D8 -1.04714 0.00000 -0.00002 0.00051 0.00049 -1.04665 D9 1.04725 0.00000 0.00000 0.00039 0.00039 1.04764 D10 1.04731 0.00000 -0.00004 -0.00040 -0.00044 1.04687 D11 -3.14149 0.00000 -0.00005 -0.00039 -0.00044 3.14126 D12 -1.04712 0.00000 -0.00003 -0.00041 -0.00044 -1.04756 D13 -1.04707 0.00000 -0.00005 -0.00036 -0.00041 -1.04749 D14 1.04731 0.00000 -0.00006 -0.00036 -0.00041 1.04690 D15 -3.14150 0.00000 -0.00004 -0.00038 -0.00042 3.14126 D16 -3.14147 0.00000 -0.00003 -0.00032 -0.00036 3.14136 D17 -1.04708 0.00000 -0.00004 -0.00032 -0.00035 -1.04744 D18 1.04729 0.00000 -0.00002 -0.00034 -0.00036 1.04693 D19 1.04741 0.00000 0.00002 -0.00060 -0.00058 1.04683 D20 -3.14139 0.00000 0.00002 -0.00050 -0.00048 3.14131 D21 -1.04702 0.00000 -0.00003 -0.00035 -0.00038 -1.04739 D22 -3.14139 0.00000 0.00002 -0.00061 -0.00059 3.14121 D23 -1.04700 0.00000 0.00002 -0.00052 -0.00050 -1.04749 D24 1.04737 0.00000 -0.00002 -0.00037 -0.00039 1.04698 D25 -1.04698 0.00000 0.00002 -0.00059 -0.00057 -1.04755 D26 1.04741 0.00000 0.00002 -0.00049 -0.00047 1.04694 D27 -3.14140 0.00000 -0.00003 -0.00034 -0.00037 3.14141 D28 1.04724 0.00000 0.00000 -0.00037 -0.00037 1.04687 D29 -3.14156 0.00000 0.00003 -0.00038 -0.00035 3.14128 D30 -1.04716 0.00000 0.00004 -0.00046 -0.00042 -1.04758 D31 -1.04718 0.00000 0.00001 -0.00047 -0.00046 -1.04764 D32 1.04721 0.00000 0.00004 -0.00048 -0.00045 1.04676 D33 -3.14157 0.00000 0.00005 -0.00056 -0.00052 3.14109 D34 -3.14156 0.00000 -0.00001 -0.00037 -0.00038 3.14125 D35 -1.04717 0.00000 0.00002 -0.00038 -0.00036 -1.04753 D36 1.04723 0.00000 0.00003 -0.00046 -0.00043 1.04680 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000983 0.000006 NO RMS Displacement 0.000329 0.000004 NO Predicted change in Energy=-6.985018D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195039 0.073171 0.000027 2 6 0 0.308110 0.784717 -1.232406 3 1 0 -0.060175 1.810761 -1.222719 4 1 0 1.398190 0.778860 -1.223175 5 1 0 -0.060739 0.263685 -2.116085 6 6 0 0.307738 0.784862 1.232452 7 1 0 -0.060808 1.810802 1.222560 8 1 0 -0.061142 0.263791 2.116078 9 1 0 1.397818 0.779195 1.223163 10 6 0 -1.704481 0.072985 -0.000080 11 1 0 -2.057378 -0.442472 -0.893482 12 1 0 -2.057359 -0.442994 0.893046 13 1 0 -2.057661 1.104325 0.000048 14 6 0 0.308190 -1.349823 0.000106 15 1 0 1.398305 -1.338677 -0.000169 16 1 0 -0.060115 -1.854468 0.893533 17 1 0 -0.060527 -1.854821 -0.892899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509419 0.000000 3 H 2.128970 1.090180 0.000000 4 H 2.128990 1.090134 1.786518 0.000000 5 H 2.128910 1.090144 1.786490 1.786383 0.000000 6 C 1.509358 2.464858 2.686204 2.686862 3.408827 7 H 2.128842 2.686226 2.445279 3.029059 3.679691 8 H 2.128835 3.408820 3.679766 3.680429 4.232163 9 H 2.128786 2.686506 3.028565 2.446338 3.680179 10 C 1.509441 2.464896 2.686718 3.408927 2.686212 11 H 2.128979 2.686335 3.028907 3.679850 2.445401 12 H 2.128883 3.408850 3.680301 4.232273 3.679776 13 H 2.128999 2.686626 2.446254 3.680367 3.028595 14 C 1.509354 2.464821 3.408853 2.686225 2.686593 15 H 2.128864 2.686212 3.679776 2.445344 3.028775 16 H 2.128932 3.408886 4.232307 3.679881 3.680268 17 H 2.128981 2.686693 3.680390 3.028731 2.446273 6 7 8 9 10 6 C 0.000000 7 H 1.090173 0.000000 8 H 1.090129 1.786510 0.000000 9 H 1.090135 1.786561 1.786478 0.000000 10 C 2.464737 2.686358 2.686092 3.408712 0.000000 11 H 3.408771 3.679833 3.679839 4.232144 1.090137 12 H 2.686356 3.028926 2.445451 3.679806 1.090151 13 H 2.686259 2.445623 3.028228 3.679953 1.090136 14 C 2.464864 3.408827 2.686540 2.686238 2.464797 15 H 2.686654 3.680122 3.029256 2.445798 3.408822 16 H 2.686306 3.680008 2.445739 3.028268 2.686551 17 H 3.408909 4.232252 3.680008 3.680018 2.686288 11 12 13 14 15 11 H 0.000000 12 H 1.786528 0.000000 13 H 1.786329 1.786516 0.000000 14 C 2.686578 2.686169 3.408825 0.000000 15 H 3.680073 3.679904 4.232252 1.090172 0.000000 16 H 3.029227 2.445658 3.680076 1.090196 1.786541 17 H 2.445843 3.028233 3.680005 1.090153 1.786494 16 17 16 H 0.000000 17 H 1.786432 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 7 0 -0.000030 0.000010 0.000060 2 6 0 -1.237930 -0.810200 -0.299120 3 1 0 -0.945227 -1.841039 -0.499592 4 1 0 -1.902380 -0.771579 0.564250 5 1 0 -1.734727 -0.386370 -1.172031 6 6 0 0.699147 -0.576533 1.207086 7 1 0 0.976620 -1.609134 0.994434 8 1 0 1.591084 0.014985 1.414300 9 1 0 0.020155 -0.539859 2.059153 10 6 0 0.929529 -0.044011 -1.188383 11 1 0 0.415585 0.373816 -2.054224 12 1 0 1.819363 0.543810 -0.962350 13 1 0 1.205717 -1.080585 -1.382375 14 6 0 -0.390711 1.430715 0.280417 15 1 0 -1.061687 1.451517 1.139389 16 1 0 0.509505 2.006836 0.495411 17 1 0 -0.894006 1.837710 -0.596785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177660 4.6176173 4.6173843 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 213.0933841812 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= 0.990477 -0.022846 0.014628 0.134980 Ang= -15.83 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274189 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -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 7 -0.000062050 0.000008576 -0.000035586 2 6 -0.000021520 0.000014677 -0.000016705 3 1 0.000004006 -0.000009480 0.000005174 4 1 0.000022092 0.000003503 0.000018480 5 1 -0.000009619 -0.000010910 -0.000004877 6 6 0.000013109 0.000012303 -0.000003451 7 1 0.000009951 -0.000003479 0.000006572 8 1 -0.000005899 -0.000009196 0.000015512 9 1 0.000020628 0.000013201 0.000008774 10 6 0.000003976 -0.000000583 -0.000010415 11 1 0.000003606 -0.000027722 -0.000012827 12 1 -0.000008659 -0.000002657 0.000005012 13 1 0.000010423 0.000025080 0.000011532 14 6 0.000023886 -0.000040105 0.000034125 15 1 -0.000004148 -0.000002602 0.000003130 16 1 0.000005820 0.000014094 -0.000008114 17 1 -0.000005601 0.000015300 -0.000016336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062050 RMS 0.000017230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041014 RMS 0.000011172 Search for a local minimum. Step number 85 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 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 DE= -7.54D-07 DEPred=-6.99D-09 R= 1.08D+02 Trust test= 1.08D+02 RLast= 2.74D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 1 ITU= 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 1 ITU= -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 1 ITU= -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 0 ITU= -1 1 1 Eigenvalues --- 0.00203 0.00534 0.00599 0.00803 0.02708 Eigenvalues --- 0.03685 0.04326 0.05013 0.05633 0.05793 Eigenvalues --- 0.06118 0.06704 0.07684 0.07855 0.10391 Eigenvalues --- 0.12690 0.14633 0.15205 0.15623 0.17515 Eigenvalues --- 0.19195 0.20355 0.21501 0.22884 0.26122 Eigenvalues --- 0.27815 0.28644 0.29615 0.31168 0.33068 Eigenvalues --- 0.34292 0.36770 0.38005 0.38182 0.41027 Eigenvalues --- 0.42575 0.43581 0.46746 0.48411 0.52586 Eigenvalues --- 0.55123 0.63827 0.71637 0.86344 1.06822 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-2.17336817D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.13495 -0.04430 0.38666 0.21661 0.30608 Iteration 1 RMS(Cart)= 0.00030575 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85239 0.00000 0.00001 0.00001 0.00002 2.85241 R2 2.85227 0.00004 0.00010 0.00001 0.00011 2.85238 R3 2.85243 -0.00001 -0.00004 0.00000 -0.00003 2.85240 R4 2.85227 0.00002 0.00013 -0.00001 0.00011 2.85238 R5 2.06014 -0.00001 -0.00003 0.00000 -0.00003 2.06011 R6 2.06006 0.00002 0.00006 0.00000 0.00006 2.06011 R7 2.06007 0.00001 0.00006 -0.00002 0.00004 2.06011 R8 2.06013 -0.00001 -0.00001 -0.00001 -0.00002 2.06011 R9 2.06005 0.00002 0.00006 0.00001 0.00007 2.06011 R10 2.06006 0.00002 0.00006 0.00000 0.00005 2.06011 R11 2.06006 0.00002 0.00004 0.00001 0.00006 2.06012 R12 2.06009 0.00001 0.00002 0.00001 0.00003 2.06011 R13 2.06006 0.00002 0.00004 0.00002 0.00007 2.06013 R14 2.06013 0.00000 -0.00001 0.00000 -0.00001 2.06011 R15 2.06017 -0.00002 -0.00005 0.00000 -0.00006 2.06011 R16 2.06009 0.00001 0.00002 0.00001 0.00002 2.06011 A1 1.91068 0.00000 -0.00004 0.00000 -0.00004 1.91063 A2 1.91064 -0.00001 -0.00001 0.00000 -0.00001 1.91063 A3 1.91064 0.00000 -0.00001 -0.00001 -0.00001 1.91062 A4 1.91052 0.00001 0.00011 0.00001 0.00012 1.91064 A5 1.91074 -0.00001 -0.00009 0.00000 -0.00009 1.91065 A6 1.91059 0.00000 0.00004 0.00000 0.00004 1.91063 A7 1.90055 0.00000 -0.00003 -0.00001 -0.00004 1.90051 A8 1.90062 -0.00002 -0.00011 -0.00002 -0.00013 1.90049 A9 1.90050 -0.00001 0.00002 -0.00001 0.00001 1.90051 A10 1.92068 0.00001 -0.00004 0.00003 -0.00001 1.92066 A11 1.92062 0.00001 0.00003 0.00000 0.00003 1.92065 A12 1.92051 0.00002 0.00013 0.00001 0.00014 1.92065 A13 1.90045 0.00001 0.00003 0.00001 0.00003 1.90049 A14 1.90049 0.00000 0.00003 -0.00002 0.00001 1.90049 A15 1.90041 0.00002 0.00008 0.00000 0.00008 1.90050 A16 1.92068 0.00000 -0.00003 0.00002 -0.00001 1.92067 A17 1.92075 -0.00002 -0.00006 -0.00003 -0.00009 1.92066 A18 1.92068 -0.00001 -0.00004 0.00002 -0.00002 1.92066 A19 1.90058 -0.00001 -0.00007 0.00001 -0.00006 1.90052 A20 1.90043 0.00001 0.00007 -0.00001 0.00007 1.90050 A21 1.90060 -0.00002 -0.00009 -0.00001 -0.00010 1.90050 A22 1.92073 0.00000 -0.00007 -0.00002 -0.00008 1.92064 A23 1.92043 0.00002 0.00024 -0.00003 0.00022 1.92064 A24 1.92071 0.00000 -0.00010 0.00005 -0.00004 1.92067 A25 1.90049 0.00001 0.00000 0.00002 0.00002 1.90051 A26 1.90056 0.00000 -0.00005 0.00000 -0.00005 1.90050 A27 1.90067 -0.00003 -0.00017 -0.00001 -0.00018 1.90048 A28 1.92064 0.00000 0.00001 0.00000 0.00001 1.92066 A29 1.92063 0.00001 0.00004 0.00000 0.00004 1.92066 A30 1.92049 0.00002 0.00017 0.00000 0.00017 1.92066 D1 -1.04661 -0.00001 -0.00051 -0.00005 -0.00056 -1.04717 D2 1.04791 -0.00001 -0.00065 -0.00003 -0.00068 1.04723 D3 -3.14099 -0.00001 -0.00055 -0.00004 -0.00058 -3.14157 D4 1.04767 0.00000 -0.00041 -0.00003 -0.00044 1.04722 D5 -3.14100 0.00000 -0.00055 -0.00001 -0.00056 -3.14156 D6 -1.04671 0.00000 -0.00045 -0.00002 -0.00047 -1.04718 D7 -3.14117 0.00001 -0.00037 -0.00004 -0.00041 -3.14158 D8 -1.04665 0.00000 -0.00051 -0.00002 -0.00053 -1.04718 D9 1.04764 0.00000 -0.00041 -0.00003 -0.00043 1.04720 D10 1.04687 0.00000 0.00042 -0.00003 0.00038 1.04725 D11 3.14126 0.00000 0.00041 -0.00002 0.00039 -3.14154 D12 -1.04756 0.00000 0.00043 0.00000 0.00042 -1.04714 D13 -1.04749 0.00000 0.00039 -0.00004 0.00035 -1.04714 D14 1.04690 0.00000 0.00038 -0.00003 0.00035 1.04725 D15 3.14126 0.00000 0.00040 -0.00001 0.00039 -3.14153 D16 3.14136 0.00000 0.00033 -0.00004 0.00028 -3.14154 D17 -1.04744 0.00000 0.00032 -0.00003 0.00029 -1.04715 D18 1.04693 0.00000 0.00034 -0.00001 0.00032 1.04725 D19 1.04683 0.00000 0.00053 -0.00007 0.00046 1.04729 D20 3.14131 0.00000 0.00045 -0.00009 0.00036 -3.14151 D21 -1.04739 0.00000 0.00033 -0.00004 0.00029 -1.04711 D22 3.14121 0.00001 0.00054 -0.00007 0.00047 -3.14151 D23 -1.04749 0.00000 0.00046 -0.00008 0.00037 -1.04712 D24 1.04698 0.00000 0.00033 -0.00003 0.00030 1.04729 D25 -1.04755 0.00000 0.00052 -0.00007 0.00045 -1.04709 D26 1.04694 0.00000 0.00044 -0.00008 0.00036 1.04729 D27 3.14141 0.00000 0.00032 -0.00003 0.00029 -3.14149 D28 1.04687 0.00000 0.00034 -0.00003 0.00031 1.04718 D29 3.14128 0.00000 0.00032 -0.00002 0.00030 3.14158 D30 -1.04758 0.00000 0.00040 -0.00003 0.00036 -1.04721 D31 -1.04764 0.00000 0.00045 -0.00003 0.00043 -1.04722 D32 1.04676 0.00001 0.00044 -0.00002 0.00042 1.04718 D33 3.14109 0.00001 0.00051 -0.00003 0.00048 3.14158 D34 3.14125 -0.00001 0.00035 -0.00004 0.00031 3.14156 D35 -1.04753 0.00000 0.00033 -0.00003 0.00031 -1.04722 D36 1.04680 0.00000 0.00040 -0.00004 0.00037 1.04717 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.000876 0.000006 NO RMS Displacement 0.000306 0.000004 NO Predicted change in Energy=-2.970722D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195117 0.073169 0.000012 2 6 0 0.308054 0.784710 -1.232425 3 1 0 -0.060582 1.810611 -1.222923 4 1 0 1.398163 0.779244 -1.222785 5 1 0 -0.060427 0.263416 -2.116129 6 6 0 0.307876 0.784811 1.232450 7 1 0 -0.060838 1.810680 1.222828 8 1 0 -0.060679 0.263536 2.116136 9 1 0 1.397985 0.779426 1.222930 10 6 0 -1.704540 0.073045 -0.000102 11 1 0 -2.057406 -0.442821 -0.893316 12 1 0 -2.057518 -0.442598 0.893194 13 1 0 -2.057584 1.104469 -0.000266 14 6 0 0.308130 -1.349882 0.000088 15 1 0 1.398238 -1.338756 0.000139 16 1 0 -0.060454 -1.854558 0.893344 17 1 0 -0.060373 -1.854604 -0.893177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509428 0.000000 3 H 2.128938 1.090163 0.000000 4 H 2.128924 1.090166 1.786521 0.000000 5 H 2.128941 1.090164 1.786514 1.786513 0.000000 6 C 1.509417 2.464875 2.686426 2.686436 3.408883 7 H 2.128909 2.686440 2.445750 3.028790 3.680035 8 H 2.128918 3.408878 3.680048 3.680023 4.232265 9 H 2.128920 2.686400 3.028689 2.445715 3.680019 10 C 1.509423 2.464878 2.686452 3.408877 2.686433 11 H 2.128943 2.686490 3.028845 3.680075 2.445806 12 H 2.128926 3.408881 3.680034 4.232257 3.680061 13 H 2.128934 2.686392 2.445719 3.680015 3.028676 14 C 1.509414 2.464867 3.408873 2.686404 2.686435 15 H 2.128923 2.686415 3.680021 2.445705 3.028737 16 H 2.128921 3.408874 4.232262 3.680011 3.680045 17 H 2.128908 2.686411 3.680018 3.028717 2.445735 6 7 8 9 10 6 C 0.000000 7 H 1.090161 0.000000 8 H 1.090165 1.786521 0.000000 9 H 1.090164 1.786519 1.786522 0.000000 10 C 2.464876 2.686389 2.686453 3.408877 0.000000 11 H 3.408888 3.680029 3.680035 4.232270 1.090167 12 H 2.686394 3.028638 2.445727 3.680023 1.090165 13 H 2.686479 2.445748 3.028854 3.680056 1.090171 14 C 2.464879 3.408868 2.686410 2.686462 2.464866 15 H 2.686451 3.680057 3.028733 2.445795 3.408874 16 H 2.686434 3.680017 2.445719 3.028785 2.686432 17 H 3.408872 4.232231 3.680011 3.680058 2.686392 11 12 13 14 15 11 H 0.000000 12 H 1.786510 0.000000 13 H 1.786517 1.786529 0.000000 14 C 2.686390 2.686466 3.408876 0.000000 15 H 3.680005 3.680068 4.232263 1.090164 0.000000 16 H 3.028691 2.445792 3.680068 1.090165 1.786518 17 H 2.445665 3.028774 3.679980 1.090165 1.786521 16 17 16 H 0.000000 17 H 1.786520 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 7 0 0.000000 -0.000007 0.000007 2 6 0 -1.007772 0.730700 -0.853712 3 1 0 -1.166754 0.166590 -1.772930 4 1 0 -1.943439 0.815427 -0.300711 5 1 0 -0.620090 1.722683 -1.086370 6 6 0 -0.524100 -1.376483 0.330117 7 1 0 -0.686752 -1.924234 -0.598303 8 1 0 0.210369 -1.895382 0.946364 9 1 0 -1.463563 -1.275418 0.873856 10 6 0 1.301759 -0.124698 -0.753805 11 1 0 1.671577 0.873926 -0.987146 12 1 0 2.022051 -0.653408 -0.129222 13 1 0 1.124856 -0.682083 -1.673860 14 6 0 0.230110 0.770481 1.277399 15 1 0 -0.715179 0.854906 1.813831 16 1 0 0.958735 0.234896 1.886261 17 1 0 0.608202 1.762146 1.028189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174729 4.6174693 4.6174424 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 213.0905533458 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= 0.824301 -0.387196 0.189849 0.366830 Ang= -68.96 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274657 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -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 7 -0.000010299 0.000003111 -0.000008722 2 6 0.000001329 -0.000004454 0.000000506 3 1 0.000000517 0.000001017 -0.000000797 4 1 -0.000001430 0.000002122 0.000000525 5 1 -0.000000722 -0.000001355 0.000001261 6 6 0.000000958 -0.000001643 -0.000002144 7 1 -0.000002517 0.000004655 0.000003401 8 1 -0.000001179 0.000003371 -0.000001742 9 1 0.000000149 -0.000000106 0.000002048 10 6 -0.000008726 0.000003733 -0.000001757 11 1 0.000007996 -0.000004907 -0.000001317 12 1 -0.000001203 -0.000000376 0.000002429 13 1 0.000005644 -0.000006102 0.000003338 14 6 0.000003368 -0.000002429 0.000000473 15 1 -0.000000076 0.000003856 0.000004266 16 1 0.000001751 -0.000001877 -0.000001150 17 1 0.000004440 0.000001383 -0.000000617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010299 RMS 0.000003557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009475 RMS 0.000002537 Search for a local minimum. Step number 86 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 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 DE= -4.68D-07 DEPred=-2.97D-08 R= 1.57D+01 Trust test= 1.57D+01 RLast= 2.53D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 -1 ITU= 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 1 ITU= 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 -1 ITU= 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 -1 ITU= 0 -1 1 Eigenvalues --- 0.00001 0.00028 0.00331 0.00386 0.00692 Eigenvalues --- 0.01493 0.02185 0.03070 0.03875 0.04905 Eigenvalues --- 0.05483 0.05677 0.06519 0.07004 0.08782 Eigenvalues --- 0.09820 0.11213 0.13147 0.14370 0.16671 Eigenvalues --- 0.18895 0.19377 0.20800 0.21347 0.22700 Eigenvalues --- 0.26288 0.27716 0.28604 0.31653 0.31859 Eigenvalues --- 0.34390 0.35311 0.36881 0.37983 0.40935 Eigenvalues --- 0.41245 0.44962 0.46461 0.47448 0.49082 Eigenvalues --- 0.53993 0.58683 0.60263 0.64076 0.81941 Eigenvalue 1 is 9.95D-06 Eigenvector: D7 D4 D1 D15 D13 1 -0.27034 -0.25587 -0.24306 -0.22515 -0.22515 D8 D14 D27 D12 D10 1 -0.21479 -0.21090 -0.21061 -0.20720 -0.20720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-1.45255062D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.50053 0.02935 0.10408 0.10462 0.26143 Iteration 1 RMS(Cart)= 0.00012768 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 2.85241 0.00000 0.00000 0.00005 0.00004 2.85245 R2 2.85238 0.00000 0.00000 0.00004 0.00004 2.85242 R3 2.85240 0.00000 -0.00001 -0.00004 -0.00004 2.85235 R4 2.85238 0.00000 0.00000 -0.00014 -0.00013 2.85225 R5 2.06011 0.00000 0.00000 0.00006 0.00006 2.06017 R6 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R7 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06011 R8 2.06011 0.00000 0.00001 0.00004 0.00005 2.06015 R9 2.06011 0.00000 0.00000 0.00004 0.00003 2.06015 R10 2.06011 0.00000 0.00000 0.00000 0.00000 2.06012 R11 2.06012 0.00000 0.00000 0.00001 0.00001 2.06013 R12 2.06011 0.00000 0.00000 -0.00003 -0.00003 2.06008 R13 2.06013 -0.00001 -0.00001 -0.00004 -0.00005 2.06007 R14 2.06011 0.00000 0.00000 -0.00002 -0.00002 2.06010 R15 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R16 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 A1 1.91063 0.00000 0.00000 -0.00003 -0.00004 1.91060 A2 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A3 1.91062 0.00000 0.00000 -0.00007 -0.00007 1.91055 A4 1.91064 0.00000 0.00000 0.00008 0.00008 1.91072 A5 1.91065 0.00000 0.00000 0.00007 0.00007 1.91072 A6 1.91063 0.00000 0.00001 -0.00004 -0.00004 1.91059 A7 1.90051 0.00000 0.00001 -0.00006 -0.00005 1.90046 A8 1.90049 0.00000 0.00001 0.00004 0.00005 1.90054 A9 1.90051 0.00000 0.00001 -0.00006 -0.00005 1.90047 A10 1.92066 0.00000 -0.00002 0.00006 0.00004 1.92070 A11 1.92065 0.00000 0.00000 0.00005 0.00005 1.92070 A12 1.92065 0.00000 0.00000 -0.00004 -0.00004 1.92061 A13 1.90049 0.00001 0.00000 0.00003 0.00003 1.90051 A14 1.90049 0.00000 0.00001 -0.00015 -0.00013 1.90036 A15 1.90050 0.00000 0.00000 0.00002 0.00002 1.90052 A16 1.92067 0.00000 -0.00001 0.00007 0.00006 1.92072 A17 1.92066 0.00000 0.00001 0.00009 0.00010 1.92077 A18 1.92066 0.00000 -0.00001 -0.00006 -0.00007 1.92059 A19 1.90052 -0.00001 -0.00001 0.00000 -0.00001 1.90051 A20 1.90050 0.00000 0.00001 -0.00010 -0.00009 1.90041 A21 1.90050 -0.00001 0.00000 -0.00003 -0.00003 1.90047 A22 1.92064 0.00000 0.00001 0.00005 0.00006 1.92070 A23 1.92064 0.00001 0.00002 0.00006 0.00008 1.92073 A24 1.92067 0.00000 -0.00003 0.00002 -0.00001 1.92065 A25 1.90051 0.00000 -0.00001 -0.00005 -0.00006 1.90044 A26 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A27 1.90048 0.00000 0.00000 -0.00005 -0.00004 1.90044 A28 1.92066 0.00000 0.00000 -0.00006 -0.00006 1.92060 A29 1.92066 0.00000 0.00000 0.00004 0.00004 1.92071 A30 1.92066 0.00000 0.00001 0.00012 0.00012 1.92078 D1 -1.04717 0.00000 -0.00001 0.00019 0.00017 -1.04700 D2 1.04723 0.00000 -0.00003 0.00025 0.00022 1.04745 D3 -3.14157 0.00000 -0.00002 0.00019 0.00017 -3.14140 D4 1.04722 0.00000 -0.00002 0.00026 0.00025 1.04747 D5 -3.14156 0.00000 -0.00003 0.00032 0.00029 -3.14127 D6 -1.04718 0.00000 -0.00003 0.00027 0.00024 -1.04693 D7 -3.14158 0.00000 -0.00001 0.00016 0.00015 -3.14143 D8 -1.04718 0.00000 -0.00002 0.00022 0.00020 -1.04698 D9 1.04720 0.00000 -0.00002 0.00017 0.00015 1.04736 D10 1.04725 0.00000 0.00003 0.00015 0.00018 1.04743 D11 -3.14154 0.00000 0.00002 0.00016 0.00018 -3.14136 D12 -1.04714 0.00000 0.00002 0.00001 0.00003 -1.04712 D13 -1.04714 0.00000 0.00003 0.00013 0.00016 -1.04697 D14 1.04725 0.00000 0.00003 0.00014 0.00017 1.04742 D15 -3.14153 0.00000 0.00002 -0.00001 0.00001 -3.14152 D16 -3.14154 0.00000 0.00003 0.00009 0.00011 -3.14143 D17 -1.04715 0.00000 0.00002 0.00010 0.00012 -1.04703 D18 1.04725 0.00000 0.00001 -0.00005 -0.00004 1.04721 D19 1.04729 0.00000 0.00003 0.00010 0.00014 1.04742 D20 -3.14151 0.00000 0.00005 0.00010 0.00015 -3.14136 D21 -1.04711 0.00000 0.00002 0.00005 0.00006 -1.04705 D22 -3.14151 0.00000 0.00003 0.00011 0.00014 -3.14137 D23 -1.04712 0.00000 0.00004 0.00011 0.00015 -1.04697 D24 1.04729 0.00000 0.00001 0.00005 0.00006 1.04735 D25 -1.04709 0.00000 0.00003 0.00022 0.00025 -1.04684 D26 1.04729 0.00000 0.00004 0.00022 0.00026 1.04756 D27 -3.14149 0.00000 0.00001 0.00016 0.00018 -3.14131 D28 1.04718 0.00000 0.00002 0.00007 0.00009 1.04727 D29 3.14158 0.00000 0.00001 -0.00003 -0.00002 3.14156 D30 -1.04721 0.00000 0.00002 0.00008 0.00010 -1.04711 D31 -1.04722 0.00000 0.00002 0.00011 0.00014 -1.04708 D32 1.04718 0.00000 0.00001 0.00001 0.00003 1.04721 D33 3.14158 0.00000 0.00002 0.00012 0.00014 -3.14146 D34 3.14156 0.00000 0.00002 -0.00001 0.00001 3.14158 D35 -1.04722 0.00000 0.00001 -0.00011 -0.00010 -1.04732 D36 1.04717 0.00000 0.00002 0.00000 0.00002 1.04719 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000128 0.000004 NO Predicted change in Energy=-1.878403D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195140 0.073164 0.000058 2 6 0 0.308074 0.784676 -1.232407 3 1 0 -0.060425 1.810659 -1.222792 4 1 0 1.398179 0.779011 -1.222914 5 1 0 -0.060577 0.263443 -2.116072 6 6 0 0.307890 0.784864 1.232473 7 1 0 -0.060941 1.810719 1.222920 8 1 0 -0.060590 0.263429 2.116118 9 1 0 1.398002 0.779482 1.222947 10 6 0 -1.704541 0.073001 -0.000142 11 1 0 -2.057338 -0.443041 -0.893288 12 1 0 -2.057461 -0.442485 0.893248 13 1 0 -2.057568 1.104401 -0.000436 14 6 0 0.308072 -1.349825 0.000064 15 1 0 1.398171 -1.338644 0.000193 16 1 0 -0.060488 -1.854520 0.893312 17 1 0 -0.060389 -1.854435 -0.893280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509451 0.000000 3 H 2.128943 1.090195 0.000000 4 H 2.128977 1.090161 1.786568 0.000000 5 H 2.128924 1.090161 1.786568 1.786480 0.000000 6 C 1.509437 2.464880 2.686306 2.686575 3.408871 7 H 2.128966 2.686553 2.445712 3.029118 3.680072 8 H 2.128853 3.408846 3.679978 3.680076 4.232190 9 H 2.128953 2.686398 3.028527 2.445861 3.680054 10 C 1.509401 2.464869 2.686530 3.408884 2.686270 11 H 2.128924 2.686534 3.029092 3.680036 2.445685 12 H 2.128831 3.408825 3.680005 4.232215 3.679930 13 H 2.128870 2.686305 2.445717 3.680016 3.028382 14 C 1.509344 2.464767 3.408786 2.686252 2.686367 15 H 2.128812 2.686280 3.679851 2.445496 3.028730 16 H 2.128850 3.408794 4.232190 3.679892 3.679967 17 H 2.128815 2.686202 3.679877 3.028385 2.445533 6 7 8 9 10 6 C 0.000000 7 H 1.090187 0.000000 8 H 1.090183 1.786591 0.000000 9 H 1.090166 1.786607 1.786492 0.000000 10 C 2.464948 2.686442 2.686521 3.408935 0.000000 11 H 3.408946 3.680132 3.680031 4.232303 1.090172 12 H 2.686325 3.028482 2.445653 3.679963 1.090149 13 H 2.686552 2.445814 3.029019 3.680109 1.090144 14 C 2.464899 3.408898 2.686295 2.686510 2.464761 15 H 2.686356 3.680021 3.028491 2.445728 3.408748 16 H 2.686462 3.680030 2.445601 3.028831 2.686356 17 H 3.408864 4.232217 3.679922 3.680060 2.686251 11 12 13 14 15 11 H 0.000000 12 H 1.786536 0.000000 13 H 1.786550 1.786485 0.000000 14 C 2.686168 2.686408 3.408735 0.000000 15 H 3.679804 3.679951 4.232091 1.090156 0.000000 16 H 3.028469 2.445760 3.679990 1.090159 1.786471 17 H 2.445371 3.028792 3.679756 1.090165 1.786542 16 17 16 H 0.000000 17 H 1.786592 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 7 0 -0.000022 -0.000047 0.000016 2 6 0 0.173856 1.329068 -0.694004 3 1 0 -0.188708 1.242356 -1.718481 4 1 0 -0.399549 2.085175 -0.157383 5 1 0 1.231835 1.591995 -0.692987 6 6 0 -1.461577 -0.377172 0.005807 7 1 0 -1.811181 -0.450871 -1.024170 8 1 0 -1.576177 -1.337460 0.509010 9 1 0 -2.022518 0.392152 0.536795 10 6 0 0.789631 -1.057330 -0.732713 11 1 0 1.842832 -0.775834 -0.730983 12 1 0 0.657246 -2.012431 -0.224106 13 1 0 0.422652 -1.125404 -1.756971 14 6 0 0.498104 0.105465 1.420881 15 1 0 -0.078097 0.870973 1.940910 16 1 0 0.368220 -0.858621 1.912932 17 1 0 1.553513 0.378109 1.405497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177540 4.6175610 4.6173576 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 213.0923776917 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= 0.881240 -0.093240 0.061575 0.459273 Ang= -56.42 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273092 A.U. after 5 cycles NFock= 5 Conv=0.89D-08 -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 7 0.000017637 0.000048979 -0.000037003 2 6 -0.000016498 0.000014350 0.000006062 3 1 0.000008215 -0.000020662 -0.000005477 4 1 0.000002170 0.000003564 0.000010090 5 1 -0.000004967 0.000010379 -0.000004433 6 6 -0.000025040 -0.000026970 0.000006734 7 1 0.000011394 -0.000018793 0.000004622 8 1 0.000001690 0.000016418 -0.000002012 9 1 -0.000002295 0.000008397 -0.000006778 10 6 0.000007696 0.000002841 0.000009622 11 1 0.000001961 0.000005829 0.000005121 12 1 -0.000012438 -0.000007817 0.000004522 13 1 -0.000011903 0.000011765 -0.000002600 14 6 0.000016001 -0.000013521 0.000017132 15 1 0.000006777 -0.000009698 -0.000004641 16 1 -0.000005631 -0.000011837 -0.000005585 17 1 0.000005231 -0.000013224 0.000004625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048979 RMS 0.000013834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052979 RMS 0.000009842 Search for a local minimum. Step number 87 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 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 DE= 1.57D-06 DEPred=-1.88D-09 R=-8.33D+02 Trust test=-8.33D+02 RLast= 1.01D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 0 1 -1 ITU= -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 0 ITU= 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 0 ITU= -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 1 ITU= -1 0 -1 Eigenvalues --- 0.00004 0.00034 0.00397 0.00557 0.00781 Eigenvalues --- 0.02500 0.03241 0.04494 0.04830 0.05358 Eigenvalues --- 0.05654 0.06167 0.06562 0.07854 0.08523 Eigenvalues --- 0.10481 0.12102 0.15385 0.16420 0.16902 Eigenvalues --- 0.17917 0.19180 0.20733 0.21301 0.22072 Eigenvalues --- 0.25796 0.26329 0.27506 0.28942 0.31070 Eigenvalues --- 0.33276 0.34793 0.36251 0.36888 0.37717 Eigenvalues --- 0.39464 0.41899 0.43691 0.46918 0.48720 Eigenvalues --- 0.51899 0.53491 0.55992 0.60814 0.79987 Eigenvalue 1 is 4.15D-05 Eigenvector: D15 D7 D12 D1 D13 1 0.31760 0.30853 0.28579 0.25511 0.22992 D4 D8 D10 D18 D14 1 0.21260 0.20431 0.19811 0.19392 0.19040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-1.50974923D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04098 -0.22943 0.20652 0.95578 0.02615 Iteration 1 RMS(Cart)= 0.00029501 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85245 -0.00001 -0.00005 0.00005 0.00001 2.85246 R2 2.85242 -0.00001 -0.00006 -0.00013 -0.00019 2.85223 R3 2.85235 0.00001 0.00005 0.00009 0.00014 2.85250 R4 2.85225 0.00005 0.00012 0.00033 0.00044 2.85269 R5 2.06017 -0.00002 -0.00005 -0.00007 -0.00011 2.06006 R6 2.06011 0.00000 -0.00001 0.00008 0.00006 2.06017 R7 2.06011 0.00000 0.00001 -0.00005 -0.00004 2.06006 R8 2.06015 -0.00002 -0.00004 0.00007 0.00004 2.06019 R9 2.06015 -0.00001 -0.00006 0.00006 0.00000 2.06014 R10 2.06012 0.00000 -0.00002 -0.00004 -0.00006 2.06006 R11 2.06013 -0.00001 -0.00003 0.00005 0.00002 2.06015 R12 2.06008 0.00001 0.00002 0.00012 0.00014 2.06022 R13 2.06007 0.00001 0.00002 -0.00007 -0.00005 2.06002 R14 2.06010 0.00001 0.00002 0.00005 0.00007 2.06017 R15 2.06010 0.00000 0.00003 -0.00001 0.00003 2.06013 R16 2.06011 0.00000 -0.00001 -0.00014 -0.00015 2.05996 A1 1.91060 0.00000 0.00005 0.00006 0.00012 1.91071 A2 1.91062 0.00000 0.00002 -0.00001 0.00001 1.91062 A3 1.91055 0.00001 0.00007 0.00024 0.00032 1.91087 A4 1.91072 0.00000 -0.00013 0.00005 -0.00008 1.91064 A5 1.91072 -0.00001 -0.00004 0.00002 -0.00002 1.91070 A6 1.91059 0.00001 0.00003 -0.00037 -0.00034 1.91025 A7 1.90046 0.00001 0.00006 -0.00034 -0.00029 1.90017 A8 1.90054 -0.00001 0.00000 0.00012 0.00012 1.90066 A9 1.90047 0.00001 0.00004 0.00004 0.00009 1.90055 A10 1.92070 0.00000 -0.00006 0.00033 0.00027 1.92097 A11 1.92070 -0.00001 -0.00005 -0.00018 -0.00023 1.92047 A12 1.92061 0.00000 0.00001 0.00003 0.00004 1.92065 A13 1.90051 0.00000 -0.00004 0.00040 0.00036 1.90087 A14 1.90036 0.00002 0.00013 0.00025 0.00038 1.90074 A15 1.90052 -0.00001 -0.00003 0.00013 0.00011 1.90062 A16 1.92072 -0.00001 -0.00006 -0.00029 -0.00035 1.92037 A17 1.92077 -0.00001 -0.00005 -0.00005 -0.00010 1.92066 A18 1.92059 0.00000 0.00005 -0.00042 -0.00038 1.92021 A19 1.90051 0.00000 0.00001 -0.00004 -0.00002 1.90049 A20 1.90041 0.00001 0.00007 -0.00015 -0.00008 1.90033 A21 1.90047 0.00001 0.00007 -0.00014 -0.00006 1.90041 A22 1.92070 -0.00001 -0.00003 0.00021 0.00018 1.92088 A23 1.92073 -0.00001 -0.00010 0.00020 0.00010 1.92083 A24 1.92065 -0.00001 -0.00002 -0.00010 -0.00012 1.92053 A25 1.90044 0.00001 0.00003 -0.00022 -0.00019 1.90025 A26 1.90049 0.00001 0.00003 -0.00008 -0.00005 1.90044 A27 1.90044 0.00002 0.00008 0.00013 0.00020 1.90064 A28 1.92060 -0.00001 0.00005 -0.00023 -0.00018 1.92042 A29 1.92071 -0.00001 -0.00004 0.00012 0.00008 1.92079 A30 1.92078 -0.00002 -0.00015 0.00028 0.00013 1.92091 D1 -1.04700 0.00000 0.00002 -0.00011 -0.00010 -1.04710 D2 1.04745 0.00000 -0.00002 0.00015 0.00013 1.04758 D3 -3.14140 0.00000 0.00002 0.00029 0.00030 -3.14110 D4 1.04747 0.00000 -0.00010 -0.00002 -0.00012 1.04735 D5 -3.14127 -0.00001 -0.00014 0.00025 0.00011 -3.14116 D6 -1.04693 0.00000 -0.00010 0.00038 0.00028 -1.04665 D7 -3.14143 0.00001 -0.00001 -0.00033 -0.00034 3.14142 D8 -1.04698 0.00000 -0.00005 -0.00006 -0.00011 -1.04709 D9 1.04736 0.00001 -0.00001 0.00007 0.00006 1.04741 D10 1.04743 -0.00001 -0.00019 -0.00023 -0.00043 1.04701 D11 -3.14136 -0.00001 -0.00021 -0.00020 -0.00041 3.14142 D12 -1.04712 0.00000 -0.00009 -0.00049 -0.00058 -1.04769 D13 -1.04697 0.00000 -0.00016 -0.00029 -0.00046 -1.04743 D14 1.04742 0.00000 -0.00018 -0.00026 -0.00044 1.04699 D15 -3.14152 0.00001 -0.00006 -0.00055 -0.00061 3.14106 D16 -3.14143 0.00000 -0.00009 0.00012 0.00002 -3.14140 D17 -1.04703 0.00000 -0.00011 0.00015 0.00004 -1.04699 D18 1.04721 0.00001 0.00001 -0.00014 -0.00013 1.04708 D19 1.04742 0.00000 -0.00010 -0.00015 -0.00025 1.04717 D20 -3.14136 0.00000 -0.00010 0.00000 -0.00010 -3.14146 D21 -1.04705 0.00001 -0.00003 -0.00029 -0.00032 -1.04737 D22 -3.14137 0.00000 -0.00011 -0.00005 -0.00016 -3.14153 D23 -1.04697 0.00000 -0.00010 0.00010 0.00000 -1.04697 D24 1.04735 0.00001 -0.00004 -0.00019 -0.00023 1.04712 D25 -1.04684 -0.00001 -0.00022 -0.00021 -0.00043 -1.04728 D26 1.04756 -0.00001 -0.00021 -0.00007 -0.00028 1.04728 D27 -3.14131 0.00000 -0.00015 -0.00036 -0.00050 3.14137 D28 1.04727 0.00000 -0.00010 0.00035 0.00026 1.04753 D29 3.14156 0.00000 0.00000 -0.00010 -0.00010 3.14146 D30 -1.04711 0.00000 -0.00012 0.00026 0.00015 -1.04696 D31 -1.04708 0.00000 -0.00018 0.00011 -0.00007 -1.04715 D32 1.04721 0.00000 -0.00009 -0.00034 -0.00043 1.04678 D33 -3.14146 0.00000 -0.00020 0.00002 -0.00018 3.14154 D34 3.14158 0.00000 -0.00001 0.00026 0.00025 -3.14136 D35 -1.04732 0.00001 0.00008 -0.00019 -0.00011 -1.04743 D36 1.04719 0.00000 -0.00003 0.00017 0.00014 1.04733 Item Value Threshold Converged? Maximum Force 0.000053 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.000771 0.000006 NO RMS Displacement 0.000295 0.000004 NO Predicted change in Energy=-1.957474D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.194998 0.073269 -0.000104 2 6 0 0.308095 0.784868 -1.232572 3 1 0 -0.060750 1.810660 -1.222716 4 1 0 1.398236 0.779296 -1.223281 5 1 0 -0.060706 0.263851 -2.116274 6 6 0 0.307845 0.784854 1.232329 7 1 0 -0.060588 1.810875 1.222992 8 1 0 -0.060757 0.263789 2.116139 9 1 0 1.397927 0.779164 1.223253 10 6 0 -1.704474 0.072924 -0.000246 11 1 0 -2.057221 -0.442923 -0.893536 12 1 0 -2.057240 -0.442759 0.893179 13 1 0 -2.057550 1.104276 -0.000171 14 6 0 0.307976 -1.350054 0.000109 15 1 0 1.398114 -1.338907 0.000451 16 1 0 -0.060600 -1.854454 0.893533 17 1 0 -0.060382 -1.854830 -0.893085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509455 0.000000 3 H 2.128693 1.090135 0.000000 4 H 2.129092 1.090195 1.786716 0.000000 5 H 2.128974 1.090138 1.786355 1.786514 0.000000 6 C 1.509336 2.464901 2.686148 2.686821 3.408873 7 H 2.129156 2.686711 2.445708 3.029287 3.680215 8 H 2.129038 3.409024 3.679778 3.680508 4.232413 9 H 2.128920 2.686790 3.028942 2.446534 3.680434 10 C 1.509476 2.464939 2.686259 3.409044 2.686261 11 H 2.128979 2.686473 3.028679 3.680046 2.445545 12 H 2.128893 3.408914 3.679793 4.232391 3.679980 13 H 2.128868 2.686469 2.445569 3.680227 3.028464 14 C 1.509579 2.465237 3.409014 2.686909 2.686948 15 H 2.128907 2.686802 3.680244 2.446283 3.029441 16 H 2.129029 3.409147 4.232207 3.680454 3.680510 17 H 2.129108 2.686826 3.680282 3.029062 2.446426 6 7 8 9 10 6 C 0.000000 7 H 1.090206 0.000000 8 H 1.090182 1.786390 0.000000 9 H 1.090135 1.786531 1.786229 0.000000 10 C 2.464855 2.686847 2.686508 3.408902 0.000000 11 H 3.408853 3.680468 3.680144 4.232297 1.090182 12 H 2.686202 3.028904 2.445565 3.679704 1.090221 13 H 2.686295 2.446072 3.028592 3.680052 1.090115 14 C 2.464995 3.409216 2.686641 2.686567 2.464715 15 H 2.686367 3.680155 3.028708 2.445704 3.408712 16 H 2.686351 3.680106 2.445755 3.028524 2.686252 17 H 3.408945 4.232632 3.680214 3.680146 2.686342 11 12 13 14 15 11 H 0.000000 12 H 1.786715 0.000000 13 H 1.786597 1.786446 0.000000 14 C 2.686195 2.686076 3.408732 0.000000 15 H 3.679856 3.679608 4.232110 1.090195 0.000000 16 H 3.028619 2.445293 3.679756 1.090172 1.786401 17 H 2.445577 3.028551 3.679985 1.090083 1.786559 16 17 16 H 0.000000 17 H 1.786618 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 7 0 -0.000126 -0.000032 0.000086 2 6 0 -1.263155 0.656032 0.502870 3 1 0 -2.085423 0.395038 -0.163577 4 1 0 -1.470437 0.296780 1.511085 5 1 0 -1.119540 1.736617 0.513401 6 6 0 -0.184944 -1.497869 -0.020499 7 1 0 -1.015890 -1.742306 -0.682563 8 1 0 0.731784 -1.961894 -0.384898 9 1 0 -0.400146 -1.841007 0.991597 10 6 0 0.299524 0.489213 -1.396111 11 1 0 0.431228 1.571103 -1.370323 12 1 0 1.212596 0.009705 -1.749598 13 1 0 -0.535026 0.229642 -2.047647 14 6 0 1.148623 0.352823 0.913705 15 1 0 0.922762 -0.004668 1.918549 16 1 0 2.054934 -0.125653 0.542039 17 1 0 1.273753 1.435672 0.921544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177212 4.6172280 4.6167351 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 213.0860781368 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= 0.749516 -0.282178 -0.309398 -0.512713 Ang= -82.90 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273485 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -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 7 -0.000049364 -0.000103098 -0.000018481 2 6 -0.000017510 -0.000025094 0.000028930 3 1 0.000030217 0.000031301 -0.000011686 4 1 -0.000026540 0.000015075 0.000016482 5 1 0.000000766 -0.000024741 -0.000010753 6 6 0.000020334 0.000019122 0.000085543 7 1 0.000000733 -0.000030025 -0.000043813 8 1 -0.000025164 -0.000020577 -0.000025083 9 1 0.000024117 0.000012153 -0.000032076 10 6 0.000025431 -0.000010791 0.000049793 11 1 -0.000005297 0.000007998 0.000020168 12 1 -0.000003015 0.000008574 -0.000045735 13 1 -0.000024432 0.000030071 -0.000016116 14 6 0.000103077 0.000120185 0.000073747 15 1 -0.000011527 -0.000017502 -0.000017332 16 1 -0.000018143 -0.000000989 -0.000017911 17 1 -0.000023683 -0.000011663 -0.000035678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120185 RMS 0.000038361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068318 RMS 0.000021474 Search for a local minimum. Step number 88 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 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 DE= -3.93D-07 DEPred=-1.96D-08 R= 2.01D+01 Trust test= 2.01D+01 RLast= 2.14D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 0 1 ITU= -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 -1 ITU= 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 -1 ITU= 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 -1 ITU= 1 -1 0 Eigenvalues --- 0.00004 0.00078 0.00474 0.00717 0.02187 Eigenvalues --- 0.03099 0.04395 0.04645 0.05014 0.05239 Eigenvalues --- 0.05852 0.06260 0.06786 0.08058 0.08296 Eigenvalues --- 0.11242 0.12438 0.14769 0.14990 0.17263 Eigenvalues --- 0.17610 0.19342 0.20461 0.21172 0.21776 Eigenvalues --- 0.24651 0.26205 0.27762 0.28459 0.31661 Eigenvalues --- 0.33023 0.34925 0.35362 0.37148 0.37581 Eigenvalues --- 0.39335 0.41068 0.43510 0.46750 0.48942 Eigenvalues --- 0.50444 0.52783 0.56042 0.60499 0.80033 Eigenvalue 1 is 4.06D-05 Eigenvector: D1 D4 D2 D7 D5 1 -0.27606 -0.25801 -0.25096 -0.24915 -0.23291 D3 D8 D6 D9 D15 1 -0.23283 -0.22405 -0.21477 -0.20592 -0.16345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-8.31641651D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.04754 0.26918 0.32295 0.10274 0.25759 Iteration 1 RMS(Cart)= 0.00116559 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85246 -0.00002 -0.00004 0.00008 0.00004 2.85250 R2 2.85223 -0.00002 0.00014 -0.00017 -0.00003 2.85220 R3 2.85250 0.00001 -0.00010 0.00006 -0.00004 2.85246 R4 2.85269 -0.00007 -0.00034 0.00025 -0.00009 2.85260 R5 2.06006 0.00002 0.00007 -0.00003 0.00005 2.06010 R6 2.06017 -0.00003 -0.00006 0.00011 0.00005 2.06022 R7 2.06006 0.00002 0.00004 0.00009 0.00013 2.06019 R8 2.06019 -0.00003 -0.00007 -0.00006 -0.00013 2.06007 R9 2.06014 0.00000 -0.00003 0.00005 0.00002 2.06016 R10 2.06006 0.00002 0.00005 -0.00001 0.00004 2.06009 R11 2.06015 -0.00002 -0.00003 -0.00012 -0.00015 2.06000 R12 2.06022 -0.00004 -0.00011 -0.00005 -0.00016 2.06006 R13 2.06002 0.00004 0.00008 -0.00012 -0.00005 2.05997 R14 2.06017 -0.00001 -0.00006 -0.00003 -0.00008 2.06009 R15 2.06013 -0.00001 -0.00001 0.00003 0.00003 2.06015 R16 2.05996 0.00004 0.00014 0.00001 0.00015 2.06011 A1 1.91071 0.00001 -0.00008 0.00013 0.00005 1.91076 A2 1.91062 0.00000 0.00000 -0.00013 -0.00013 1.91050 A3 1.91087 -0.00002 -0.00025 0.00000 -0.00025 1.91062 A4 1.91064 -0.00001 0.00000 -0.00012 -0.00012 1.91052 A5 1.91070 -0.00001 -0.00002 0.00009 0.00007 1.91077 A6 1.91025 0.00003 0.00035 0.00003 0.00038 1.91063 A7 1.90017 0.00005 0.00031 -0.00002 0.00029 1.90046 A8 1.90066 -0.00002 -0.00013 0.00014 0.00001 1.90067 A9 1.90055 -0.00001 -0.00005 0.00024 0.00019 1.90074 A10 1.92097 -0.00003 -0.00029 -0.00028 -0.00057 1.92040 A11 1.92047 0.00000 0.00019 0.00023 0.00041 1.92088 A12 1.92065 0.00001 -0.00002 -0.00030 -0.00032 1.92033 A13 1.90087 -0.00005 -0.00037 -0.00007 -0.00044 1.90043 A14 1.90074 -0.00004 -0.00027 -0.00010 -0.00036 1.90037 A15 1.90062 -0.00001 -0.00012 0.00034 0.00021 1.90084 A16 1.92037 0.00004 0.00029 -0.00014 0.00015 1.92053 A17 1.92066 0.00002 0.00005 -0.00022 -0.00017 1.92049 A18 1.92021 0.00004 0.00040 0.00019 0.00059 1.92081 A19 1.90049 0.00001 0.00003 -0.00024 -0.00020 1.90029 A20 1.90033 0.00002 0.00013 0.00044 0.00056 1.90089 A21 1.90041 0.00001 0.00010 0.00024 0.00034 1.90074 A22 1.92088 -0.00002 -0.00020 -0.00012 -0.00032 1.92056 A23 1.92083 -0.00002 -0.00017 -0.00006 -0.00022 1.92060 A24 1.92053 -0.00001 0.00012 -0.00025 -0.00014 1.92040 A25 1.90025 0.00004 0.00022 -0.00005 0.00017 1.90042 A26 1.90044 0.00000 0.00006 -0.00009 -0.00003 1.90041 A27 1.90064 -0.00003 -0.00014 -0.00034 -0.00049 1.90016 A28 1.92042 0.00000 0.00021 0.00005 0.00026 1.92068 A29 1.92079 -0.00001 -0.00011 0.00018 0.00007 1.92086 A30 1.92091 0.00000 -0.00022 0.00023 0.00001 1.92092 D1 -1.04710 0.00001 0.00005 0.00248 0.00253 -1.04457 D2 1.04758 -0.00001 -0.00019 0.00221 0.00201 1.04959 D3 -3.14110 -0.00002 -0.00033 0.00207 0.00174 -3.13936 D4 1.04735 0.00000 0.00000 0.00233 0.00233 1.04968 D5 -3.14116 -0.00001 -0.00024 0.00205 0.00182 -3.13934 D6 -1.04665 -0.00002 -0.00037 0.00192 0.00155 -1.04511 D7 3.14142 0.00003 0.00028 0.00228 0.00256 -3.13921 D8 -1.04709 0.00001 0.00003 0.00201 0.00205 -1.04504 D9 1.04741 0.00000 -0.00010 0.00188 0.00178 1.04919 D10 1.04701 0.00000 0.00026 0.00109 0.00135 1.04836 D11 3.14142 0.00000 0.00024 0.00083 0.00106 -3.14070 D12 -1.04769 0.00002 0.00049 0.00120 0.00169 -1.04600 D13 -1.04743 0.00001 0.00030 0.00125 0.00155 -1.04588 D14 1.04699 0.00001 0.00028 0.00098 0.00126 1.04825 D15 3.14106 0.00002 0.00054 0.00135 0.00189 -3.14024 D16 -3.14140 -0.00002 -0.00011 0.00123 0.00112 -3.14029 D17 -1.04699 -0.00002 -0.00013 0.00096 0.00083 -1.04616 D18 1.04708 -0.00001 0.00013 0.00133 0.00146 1.04854 D19 1.04717 0.00000 0.00013 0.00119 0.00132 1.04849 D20 -3.14146 -0.00001 -0.00001 0.00116 0.00114 -3.14032 D21 -1.04737 0.00000 0.00026 0.00125 0.00151 -1.04586 D22 -3.14153 0.00000 0.00004 0.00119 0.00123 -3.14030 D23 -1.04697 -0.00001 -0.00011 0.00116 0.00105 -1.04592 D24 1.04712 0.00001 0.00017 0.00126 0.00142 1.04854 D25 -1.04728 0.00000 0.00022 0.00125 0.00147 -1.04580 D26 1.04728 0.00000 0.00008 0.00122 0.00130 1.04858 D27 3.14137 0.00001 0.00035 0.00131 0.00167 -3.14015 D28 1.04753 -0.00001 -0.00032 0.00128 0.00095 1.04848 D29 3.14146 0.00001 0.00009 0.00126 0.00135 -3.14037 D30 -1.04696 -0.00001 -0.00023 0.00128 0.00105 -1.04591 D31 -1.04715 0.00000 -0.00006 0.00106 0.00100 -1.04615 D32 1.04678 0.00002 0.00035 0.00104 0.00140 1.04818 D33 3.14154 0.00000 0.00003 0.00107 0.00110 -3.14054 D34 -3.14136 -0.00001 -0.00026 0.00114 0.00087 -3.14048 D35 -1.04743 0.00001 0.00015 0.00112 0.00127 -1.04616 D36 1.04733 -0.00001 -0.00017 0.00114 0.00097 1.04830 Item Value Threshold Converged? Maximum Force 0.000068 0.000002 NO RMS Force 0.000021 0.000001 NO Maximum Displacement 0.003933 0.000006 NO RMS Displacement 0.001166 0.000004 NO Predicted change in Energy=-1.331524D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.194994 0.073135 0.000088 2 6 0 0.307995 0.784657 -1.232495 3 1 0 -0.058669 1.811247 -1.221703 4 1 0 1.398163 0.777387 -1.224298 5 1 0 -0.062194 0.264658 -2.116302 6 6 0 0.307798 0.784834 1.232458 7 1 0 -0.062062 1.810272 1.223341 8 1 0 -0.060043 0.262895 2.116080 9 1 0 1.397901 0.780864 1.222698 10 6 0 -1.704449 0.073002 -0.000020 11 1 0 -2.057053 -0.444007 -0.892597 12 1 0 -2.057819 -0.441434 0.893780 13 1 0 -2.057720 1.104260 -0.001536 14 6 0 0.308304 -1.350020 0.000126 15 1 0 1.398397 -1.338798 0.001346 16 1 0 -0.061220 -1.854967 0.892867 17 1 0 -0.059408 -1.854085 -0.893832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509478 0.000000 3 H 2.128942 1.090159 0.000000 4 H 2.129141 1.090222 1.786402 0.000000 5 H 2.129184 1.090208 1.786689 1.786394 0.000000 6 C 1.509321 2.464953 2.685280 2.687861 3.409057 7 H 2.128771 2.686999 2.445047 3.031509 3.679965 8 H 2.128766 3.408907 3.679428 3.680923 4.232383 9 H 2.129078 2.686240 3.026282 2.446999 3.680662 10 C 1.509455 2.464829 2.687489 3.408990 2.685588 11 H 2.128752 2.686745 3.031175 3.679721 2.445224 12 H 2.129221 3.409021 3.680549 4.232681 3.679902 13 H 2.129077 2.685891 2.446394 3.680369 3.026431 14 C 1.509530 2.464995 3.408980 2.685678 2.687698 15 H 2.128955 2.687081 3.679902 2.445494 3.031309 16 H 2.128973 3.408973 4.232320 3.679874 3.680748 17 H 2.128768 2.685635 3.679967 3.026279 2.446122 6 7 8 9 10 6 C 0.000000 7 H 1.090139 0.000000 8 H 1.090191 1.786439 0.000000 9 H 1.090154 1.786386 1.786624 0.000000 10 C 2.464720 2.685545 2.686635 3.408913 0.000000 11 H 3.408582 3.679533 3.679661 4.232198 1.090102 12 H 2.685997 3.026853 2.445651 3.680245 1.090135 13 H 2.687089 2.445696 3.030331 3.680306 1.090089 14 C 2.465004 3.408941 2.685971 2.687485 2.464989 15 H 2.686048 3.680062 3.027304 2.446359 3.408935 16 H 2.687014 3.680107 2.445729 3.030747 2.685984 17 H 3.408789 4.232014 3.679834 3.680545 2.686769 11 12 13 14 15 11 H 0.000000 12 H 1.786379 0.000000 13 H 1.786371 1.786270 0.000000 14 C 2.685653 2.687506 3.409042 0.000000 15 H 3.679663 3.680642 4.232408 1.090151 0.000000 16 H 3.026886 2.446320 3.680080 1.090186 1.786538 17 H 2.445181 3.030641 3.679843 1.090163 1.786633 16 17 16 H 0.000000 17 H 1.786700 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 7 0 -0.000003 -0.000050 0.000104 2 6 0 0.941221 1.163688 0.195897 3 1 0 0.359870 2.085075 0.234914 4 1 0 1.484500 1.025043 1.130890 5 1 0 1.639850 1.197493 -0.640362 6 6 0 -0.975812 -0.057128 1.150144 7 1 0 -1.542848 0.873506 1.178322 8 1 0 -1.649709 -0.900748 0.999534 9 1 0 -0.419852 -0.184030 2.079252 10 6 0 -0.757109 0.177571 -1.293609 11 1 0 -0.043971 0.216224 -2.117176 12 1 0 -1.434504 -0.666337 -1.425326 13 1 0 -1.323938 1.107496 -1.246292 14 6 0 0.791745 -1.284204 -0.052467 15 1 0 1.333404 -1.403468 0.886048 16 1 0 0.103473 -2.117518 -0.195212 17 1 0 1.493472 -1.231947 -0.885115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175403 4.6173672 4.6169788 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 213.0875325275 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= 0.643270 0.180470 -0.407044 0.622856 Ang= 99.93 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273520 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -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 7 -0.000010180 -0.000029591 -0.000044388 2 6 0.000069146 0.000003038 -0.000010176 3 1 -0.000028588 -0.000008298 -0.000017970 4 1 -0.000031792 -0.000005952 0.000038234 5 1 -0.000016121 0.000009698 0.000042829 6 6 -0.000012940 0.000018336 0.000052294 7 1 -0.000005044 0.000020691 -0.000001514 8 1 0.000023398 0.000008426 -0.000009183 9 1 0.000008643 -0.000030091 -0.000011688 10 6 0.000002564 -0.000034577 -0.000022958 11 1 -0.000027091 -0.000014709 -0.000032516 12 1 0.000038557 -0.000030150 0.000026021 13 1 0.000013460 0.000060804 -0.000004707 14 6 -0.000045395 0.000078179 0.000013149 15 1 0.000004777 -0.000007726 -0.000010576 16 1 0.000001748 -0.000005356 -0.000023335 17 1 0.000014858 -0.000032721 0.000016485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078179 RMS 0.000028233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069954 RMS 0.000022233 Search for a local minimum. Step number 89 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 DE= -3.55D-08 DEPred=-1.33D-07 R= 2.67D-01 Trust test= 2.67D-01 RLast= 9.31D-03 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 0 ITU= 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 -1 ITU= -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 -1 ITU= -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 -1 ITU= -1 1 -1 Eigenvalues --- 0.00031 0.00361 0.00435 0.00638 0.03085 Eigenvalues --- 0.03810 0.04421 0.04662 0.05158 0.05565 Eigenvalues --- 0.05796 0.06313 0.06717 0.08017 0.08499 Eigenvalues --- 0.12135 0.13116 0.14585 0.15477 0.17096 Eigenvalues --- 0.17614 0.19342 0.19937 0.21070 0.22255 Eigenvalues --- 0.24764 0.26175 0.27787 0.28693 0.31800 Eigenvalues --- 0.32561 0.34809 0.34981 0.37137 0.37477 Eigenvalues --- 0.39314 0.40836 0.43613 0.46673 0.48297 Eigenvalues --- 0.49473 0.52604 0.55801 0.59741 0.79799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-1.06973997D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.05775 0.06467 0.18731 0.68787 0.00240 Iteration 1 RMS(Cart)= 0.00089528 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85250 -0.00005 -0.00008 -0.00003 -0.00010 2.85240 R2 2.85220 0.00004 0.00017 -0.00002 0.00015 2.85235 R3 2.85246 -0.00003 -0.00006 -0.00005 -0.00011 2.85235 R4 2.85260 -0.00004 -0.00021 0.00005 -0.00016 2.85244 R5 2.06010 0.00000 0.00002 -0.00002 -0.00001 2.06009 R6 2.06022 -0.00003 -0.00010 -0.00002 -0.00011 2.06011 R7 2.06019 -0.00003 -0.00008 -0.00001 -0.00010 2.06010 R8 2.06007 0.00002 0.00005 0.00001 0.00006 2.06013 R9 2.06016 -0.00002 -0.00004 -0.00006 -0.00009 2.06007 R10 2.06009 0.00001 0.00001 0.00002 0.00004 2.06013 R11 2.06000 0.00004 0.00012 0.00003 0.00015 2.06014 R12 2.06006 0.00002 0.00005 0.00001 0.00006 2.06012 R13 2.05997 0.00005 0.00013 0.00007 0.00020 2.06017 R14 2.06009 0.00000 0.00003 -0.00002 0.00000 2.06009 R15 2.06015 -0.00002 -0.00004 -0.00001 -0.00005 2.06010 R16 2.06011 0.00000 -0.00001 0.00005 0.00005 2.06016 A1 1.91076 -0.00001 -0.00013 -0.00003 -0.00016 1.91061 A2 1.91050 0.00001 0.00012 0.00001 0.00013 1.91063 A3 1.91062 0.00001 0.00001 0.00001 0.00002 1.91064 A4 1.91052 0.00001 0.00013 0.00006 0.00019 1.91070 A5 1.91077 0.00000 -0.00010 -0.00003 -0.00013 1.91065 A6 1.91063 -0.00001 -0.00003 -0.00002 -0.00005 1.91058 A7 1.90046 0.00001 0.00002 0.00005 0.00007 1.90053 A8 1.90067 -0.00004 -0.00015 -0.00008 -0.00023 1.90044 A9 1.90074 -0.00003 -0.00022 -0.00007 -0.00029 1.90045 A10 1.92040 0.00002 0.00027 0.00003 0.00031 1.92071 A11 1.92088 0.00000 -0.00022 -0.00007 -0.00028 1.92060 A12 1.92033 0.00004 0.00029 0.00013 0.00042 1.92075 A13 1.90043 0.00001 0.00008 -0.00001 0.00007 1.90051 A14 1.90037 0.00002 0.00010 0.00004 0.00014 1.90051 A15 1.90084 -0.00004 -0.00031 -0.00009 -0.00040 1.90044 A16 1.92053 0.00000 0.00012 0.00001 0.00013 1.92066 A17 1.92049 0.00002 0.00018 0.00003 0.00021 1.92070 A18 1.92081 0.00000 -0.00018 0.00002 -0.00016 1.92065 A19 1.90029 0.00004 0.00022 0.00002 0.00024 1.90052 A20 1.90089 -0.00007 -0.00040 0.00000 -0.00041 1.90049 A21 1.90074 -0.00004 -0.00024 -0.00005 -0.00029 1.90045 A22 1.92056 0.00001 0.00011 -0.00009 0.00001 1.92057 A23 1.92060 0.00001 0.00007 0.00008 0.00014 1.92075 A24 1.92040 0.00005 0.00024 0.00006 0.00030 1.92069 A25 1.90042 0.00000 0.00005 0.00008 0.00013 1.90055 A26 1.90041 0.00001 0.00008 -0.00001 0.00007 1.90048 A27 1.90016 0.00005 0.00031 0.00006 0.00037 1.90052 A28 1.92068 0.00000 -0.00005 0.00010 0.00005 1.92073 A29 1.92086 -0.00003 -0.00017 -0.00015 -0.00032 1.92054 A30 1.92092 -0.00003 -0.00021 -0.00007 -0.00028 1.92064 D1 -1.04457 -0.00002 -0.00241 0.00032 -0.00209 -1.04666 D2 1.04959 -0.00001 -0.00216 0.00035 -0.00182 1.04778 D3 -3.13936 -0.00001 -0.00203 0.00041 -0.00161 -3.14097 D4 1.04968 -0.00001 -0.00226 0.00038 -0.00188 1.04780 D5 -3.13934 0.00000 -0.00201 0.00041 -0.00160 -3.14094 D6 -1.04511 0.00001 -0.00187 0.00047 -0.00140 -1.04651 D7 -3.13921 -0.00001 -0.00222 0.00037 -0.00185 -3.14106 D8 -1.04504 0.00000 -0.00197 0.00040 -0.00157 -1.04662 D9 1.04919 0.00000 -0.00183 0.00046 -0.00137 1.04782 D10 1.04836 0.00000 -0.00102 -0.00027 -0.00130 1.04706 D11 -3.14070 0.00001 -0.00077 -0.00025 -0.00102 3.14147 D12 -1.04600 0.00000 -0.00111 -0.00025 -0.00136 -1.04736 D13 -1.04588 -0.00001 -0.00118 -0.00031 -0.00148 -1.04736 D14 1.04825 0.00000 -0.00092 -0.00028 -0.00120 1.04705 D15 -3.14024 -0.00001 -0.00126 -0.00029 -0.00155 3.14140 D16 -3.14029 -0.00001 -0.00115 -0.00030 -0.00145 3.14145 D17 -1.04616 0.00001 -0.00090 -0.00027 -0.00117 -1.04733 D18 1.04854 -0.00001 -0.00124 -0.00028 -0.00152 1.04703 D19 1.04849 0.00000 -0.00112 0.00051 -0.00060 1.04789 D20 -3.14032 0.00000 -0.00109 0.00041 -0.00068 -3.14100 D21 -1.04586 0.00000 -0.00118 0.00044 -0.00074 -1.04660 D22 -3.14030 0.00000 -0.00112 0.00052 -0.00060 -3.14089 D23 -1.04592 0.00000 -0.00110 0.00041 -0.00068 -1.04660 D24 1.04854 -0.00001 -0.00118 0.00045 -0.00074 1.04780 D25 -1.04580 0.00000 -0.00118 0.00051 -0.00067 -1.04648 D26 1.04858 0.00000 -0.00116 0.00040 -0.00076 1.04782 D27 -3.14015 -0.00001 -0.00125 0.00044 -0.00081 -3.14096 D28 1.04848 -0.00001 -0.00119 0.00052 -0.00067 1.04782 D29 -3.14037 -0.00001 -0.00117 0.00068 -0.00049 -3.14086 D30 -1.04591 -0.00001 -0.00119 0.00062 -0.00057 -1.04648 D31 -1.04615 0.00001 -0.00098 0.00057 -0.00041 -1.04655 D32 1.04818 0.00001 -0.00096 0.00073 -0.00023 1.04795 D33 -3.14054 0.00001 -0.00098 0.00068 -0.00031 -3.14085 D34 -3.14048 0.00000 -0.00105 0.00053 -0.00052 -3.14101 D35 -1.04616 0.00000 -0.00103 0.00069 -0.00034 -1.04650 D36 1.04830 0.00000 -0.00106 0.00063 -0.00042 1.04788 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.003021 0.000006 NO RMS Displacement 0.000895 0.000004 NO Predicted change in Energy=-1.999716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195130 0.073207 0.000030 2 6 0 0.307976 0.784792 -1.232402 3 1 0 -0.060246 1.810830 -1.222615 4 1 0 1.398081 0.778839 -1.223039 5 1 0 -0.061060 0.263828 -2.116061 6 6 0 0.307898 0.784847 1.232431 7 1 0 -0.060676 1.810780 1.222753 8 1 0 -0.060730 0.263690 2.116125 9 1 0 1.398016 0.779266 1.222916 10 6 0 -1.704528 0.072955 -0.000077 11 1 0 -2.057360 -0.443482 -0.892993 12 1 0 -2.057450 -0.442270 0.893487 13 1 0 -2.057613 1.104390 -0.000759 14 6 0 0.308177 -1.349857 0.000073 15 1 0 1.398272 -1.338747 0.000753 16 1 0 -0.060999 -1.854759 0.892950 17 1 0 -0.059701 -1.854408 -0.893573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509423 0.000000 3 H 2.128940 1.090154 0.000000 4 H 2.128881 1.090162 1.786540 0.000000 5 H 2.128884 1.090157 1.786466 1.786566 0.000000 6 C 1.509399 2.464834 2.686154 2.686609 3.408811 7 H 2.128918 2.686325 2.445368 3.028988 3.679774 8 H 2.128898 3.408831 3.679786 3.680152 4.232186 9 H 2.128870 2.686412 3.028412 2.445955 3.680129 10 C 1.509398 2.464855 2.686722 3.408826 2.686039 11 H 2.128933 2.686758 3.029692 3.680092 2.445689 12 H 2.128900 3.408860 3.680104 4.232196 3.679881 13 H 2.128892 2.686093 2.445703 3.679915 3.027750 14 C 1.509447 2.464898 3.408907 2.686120 2.686696 15 H 2.128978 2.686790 3.680182 2.445780 3.029653 16 H 2.128932 3.408885 4.232276 3.679968 3.680021 17 H 2.128982 2.686144 3.679978 3.027815 2.445690 6 7 8 9 10 6 C 0.000000 7 H 1.090174 0.000000 8 H 1.090140 1.786505 0.000000 9 H 1.090173 1.786562 1.786499 0.000000 10 C 2.464900 2.686559 2.686404 3.408866 0.000000 11 H 3.408910 3.680329 3.679866 4.232234 1.090182 12 H 2.686181 3.028490 2.445427 3.679798 1.090168 13 H 2.686729 2.446165 3.029112 3.680280 1.090197 14 C 2.464887 3.408903 2.686503 2.686309 2.464828 15 H 2.686186 3.679855 3.028413 2.445334 3.408852 16 H 2.686793 3.680346 2.446218 3.029140 2.686032 17 H 3.408914 4.232309 3.680302 3.679769 2.686730 11 12 13 14 15 11 H 0.000000 12 H 1.786480 0.000000 13 H 1.786614 1.786570 0.000000 14 C 2.686047 2.686651 3.408855 0.000000 15 H 3.679902 3.680035 4.232265 1.090152 0.000000 16 H 3.027665 2.445597 3.679912 1.090159 1.786548 17 H 2.445681 3.029640 3.680116 1.090188 1.786452 16 17 16 H 0.000000 17 H 1.786524 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 7 0 -0.000021 0.000002 -0.000027 2 6 0 -0.687685 0.732875 1.126194 3 1 0 -1.428352 1.412691 0.704649 4 1 0 -1.175029 0.005051 1.775210 5 1 0 0.058008 1.294995 1.688693 6 6 0 -1.021588 -0.782715 -0.788722 7 1 0 -1.759366 -0.090742 -1.195336 8 1 0 -0.515314 -1.307721 -1.598946 9 1 0 -1.506706 -1.498778 -0.125101 10 6 0 0.680524 0.996199 -0.907073 11 1 0 1.416174 1.555271 -0.328493 12 1 0 1.173146 0.457318 -1.716639 13 1 0 -0.070309 1.674792 -1.312400 14 6 0 1.028737 -0.946360 0.569608 15 1 0 0.527519 -1.661474 1.222161 16 1 0 1.519670 -1.469636 -0.251131 17 1 0 1.760779 -0.371779 1.137481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176213 4.6174672 4.6173801 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 213.0910317018 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= 0.727626 -0.278115 0.589425 -0.213991 Ang= -86.62 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272708 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -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 7 0.000014374 -0.000009704 -0.000013578 2 6 -0.000001098 -0.000021794 0.000002007 3 1 -0.000001193 0.000008950 0.000006347 4 1 -0.000001330 0.000010069 -0.000004413 5 1 0.000010234 -0.000001595 -0.000003185 6 6 0.000005650 0.000012958 -0.000008631 7 1 -0.000001913 -0.000010106 0.000000407 8 1 -0.000003959 -0.000014408 0.000015356 9 1 -0.000008222 0.000010192 0.000004260 10 6 -0.000010481 0.000011111 0.000006471 11 1 -0.000001720 0.000016800 -0.000001730 12 1 0.000000582 0.000001475 -0.000001469 13 1 -0.000009251 -0.000026304 -0.000001943 14 6 -0.000014877 -0.000003297 -0.000024836 15 1 0.000010338 0.000003050 0.000008713 16 1 0.000013976 -0.000003212 0.000005033 17 1 -0.000001110 0.000015817 0.000011190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026304 RMS 0.000010246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020870 RMS 0.000007205 Search for a local minimum. Step number 90 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 DE= 8.12D-07 DEPred=-2.00D-07 R=-4.06D+00 Trust test=-4.06D+00 RLast= 7.11D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 1 -1 ITU= 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 1 ITU= -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 1 ITU= -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 -1 ITU= -1 -1 1 Eigenvalues --- 0.00216 0.00326 0.00569 0.00764 0.03435 Eigenvalues --- 0.04164 0.04561 0.04890 0.05065 0.05900 Eigenvalues --- 0.06129 0.06255 0.06789 0.07902 0.08692 Eigenvalues --- 0.13093 0.14195 0.15278 0.15613 0.17407 Eigenvalues --- 0.18231 0.20182 0.20686 0.21390 0.22545 Eigenvalues --- 0.24289 0.27143 0.28060 0.29071 0.31075 Eigenvalues --- 0.32152 0.33619 0.36113 0.37334 0.37456 Eigenvalues --- 0.38942 0.42166 0.44308 0.45553 0.47588 Eigenvalues --- 0.47969 0.50823 0.53488 0.60177 0.78478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-1.00859176D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.22770 0.02621 0.01288 0.00355 0.72966 Iteration 1 RMS(Cart)= 0.00033995 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85240 0.00000 0.00001 -0.00002 -0.00001 2.85239 R2 2.85235 0.00001 0.00002 0.00005 0.00007 2.85242 R3 2.85235 0.00002 0.00004 -0.00002 0.00002 2.85237 R4 2.85244 -0.00001 -0.00004 0.00002 -0.00002 2.85242 R5 2.06009 0.00001 0.00001 -0.00001 0.00000 2.06009 R6 2.06011 0.00000 0.00001 -0.00002 -0.00001 2.06010 R7 2.06010 0.00000 0.00001 -0.00001 0.00000 2.06010 R8 2.06013 -0.00001 -0.00002 0.00001 -0.00001 2.06012 R9 2.06007 0.00002 0.00004 -0.00001 0.00003 2.06010 R10 2.06013 -0.00001 -0.00002 -0.00001 -0.00003 2.06010 R11 2.06014 -0.00001 -0.00002 -0.00002 -0.00005 2.06010 R12 2.06012 0.00000 -0.00001 -0.00002 -0.00003 2.06009 R13 2.06017 -0.00002 -0.00004 -0.00004 -0.00009 2.06009 R14 2.06009 0.00001 0.00002 0.00001 0.00003 2.06012 R15 2.06010 0.00000 0.00001 0.00001 0.00002 2.06012 R16 2.06016 -0.00002 -0.00004 0.00000 -0.00004 2.06012 A1 1.91061 0.00001 0.00002 0.00003 0.00005 1.91066 A2 1.91063 0.00000 -0.00001 0.00004 0.00003 1.91066 A3 1.91064 -0.00001 -0.00001 0.00000 -0.00001 1.91063 A4 1.91070 -0.00001 -0.00005 -0.00006 -0.00012 1.91059 A5 1.91065 0.00000 0.00001 -0.00006 -0.00005 1.91059 A6 1.91058 0.00001 0.00003 0.00006 0.00009 1.91067 A7 1.90053 -0.00001 -0.00002 0.00003 0.00001 1.90054 A8 1.90044 0.00001 0.00004 0.00000 0.00005 1.90049 A9 1.90045 0.00001 0.00006 -0.00004 0.00002 1.90047 A10 1.92071 -0.00001 -0.00004 -0.00003 -0.00006 1.92064 A11 1.92060 0.00000 0.00005 0.00005 0.00010 1.92070 A12 1.92075 -0.00001 -0.00009 -0.00002 -0.00011 1.92064 A13 1.90051 0.00000 -0.00001 0.00005 0.00004 1.90055 A14 1.90051 0.00000 -0.00002 -0.00002 -0.00003 1.90048 A15 1.90044 0.00001 0.00005 -0.00002 0.00004 1.90048 A16 1.92066 0.00000 0.00000 -0.00006 -0.00006 1.92059 A17 1.92070 0.00000 -0.00003 0.00001 -0.00003 1.92067 A18 1.92065 0.00000 0.00001 0.00004 0.00005 1.92069 A19 1.90052 0.00001 -0.00001 -0.00009 -0.00010 1.90042 A20 1.90049 0.00000 0.00001 0.00003 0.00005 1.90054 A21 1.90045 0.00002 0.00005 0.00000 0.00005 1.90050 A22 1.92057 0.00000 0.00006 0.00012 0.00017 1.92074 A23 1.92075 -0.00002 -0.00008 0.00002 -0.00006 1.92069 A24 1.92069 -0.00001 -0.00003 -0.00009 -0.00012 1.92058 A25 1.90055 0.00000 -0.00004 -0.00001 -0.00005 1.90050 A26 1.90048 0.00001 0.00001 -0.00002 -0.00001 1.90047 A27 1.90052 -0.00002 -0.00004 0.00000 -0.00003 1.90049 A28 1.92073 -0.00001 -0.00006 0.00004 -0.00002 1.92071 A29 1.92054 0.00001 0.00010 0.00000 0.00010 1.92064 A30 1.92064 0.00000 0.00002 -0.00001 0.00002 1.92066 D1 -1.04666 0.00000 -0.00032 -0.00023 -0.00055 -1.04721 D2 1.04778 0.00000 -0.00036 -0.00024 -0.00060 1.04718 D3 -3.14097 0.00000 -0.00040 -0.00029 -0.00069 3.14153 D4 1.04780 0.00000 -0.00038 -0.00026 -0.00064 1.04716 D5 -3.14094 -0.00001 -0.00041 -0.00028 -0.00069 3.14155 D6 -1.04651 -0.00001 -0.00046 -0.00032 -0.00078 -1.04729 D7 -3.14106 0.00000 -0.00034 -0.00017 -0.00052 -3.14157 D8 -1.04662 0.00000 -0.00038 -0.00019 -0.00056 -1.04718 D9 1.04782 0.00000 -0.00042 -0.00023 -0.00065 1.04717 D10 1.04706 0.00000 0.00018 0.00004 0.00022 1.04727 D11 3.14147 0.00000 0.00016 -0.00001 0.00014 -3.14157 D12 -1.04736 0.00001 0.00019 0.00001 0.00021 -1.04716 D13 -1.04736 0.00000 0.00020 0.00002 0.00022 -1.04714 D14 1.04705 0.00000 0.00018 -0.00004 0.00015 1.04719 D15 3.14140 0.00000 0.00022 -0.00001 0.00021 -3.14157 D16 3.14145 0.00000 0.00019 0.00002 0.00021 -3.14153 D17 -1.04733 0.00000 0.00017 -0.00004 0.00014 -1.04720 D18 1.04703 0.00000 0.00021 -0.00001 0.00020 1.04722 D19 1.04789 -0.00001 -0.00043 -0.00017 -0.00061 1.04728 D20 -3.14100 0.00000 -0.00036 -0.00006 -0.00042 -3.14143 D21 -1.04660 0.00000 -0.00036 -0.00015 -0.00051 -1.04711 D22 -3.14089 0.00000 -0.00044 -0.00015 -0.00060 -3.14149 D23 -1.04660 0.00000 -0.00037 -0.00005 -0.00042 -1.04701 D24 1.04780 0.00000 -0.00037 -0.00013 -0.00050 1.04731 D25 -1.04648 0.00000 -0.00044 -0.00023 -0.00067 -1.04715 D26 1.04782 0.00000 -0.00037 -0.00012 -0.00049 1.04733 D27 -3.14096 0.00000 -0.00037 -0.00020 -0.00058 -3.14154 D28 1.04782 0.00000 -0.00045 0.00017 -0.00028 1.04754 D29 -3.14086 0.00000 -0.00054 0.00020 -0.00035 -3.14121 D30 -1.04648 0.00000 -0.00053 0.00018 -0.00035 -1.04683 D31 -1.04655 0.00000 -0.00048 0.00017 -0.00031 -1.04686 D32 1.04795 -0.00001 -0.00057 0.00020 -0.00037 1.04758 D33 -3.14085 -0.00001 -0.00056 0.00018 -0.00038 -3.14123 D34 -3.14101 0.00000 -0.00044 0.00025 -0.00019 -3.14120 D35 -1.04650 0.00000 -0.00053 0.00028 -0.00026 -1.04676 D36 1.04788 0.00000 -0.00052 0.00026 -0.00026 1.04762 Item Value Threshold Converged? Maximum Force 0.000021 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001290 0.000006 NO RMS Displacement 0.000340 0.000004 NO Predicted change in Energy=-2.333591D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195137 0.073171 -0.000030 2 6 0 0.308003 0.784696 -1.232476 3 1 0 -0.060640 1.810586 -1.223015 4 1 0 1.398103 0.779261 -1.222840 5 1 0 -0.060459 0.263319 -2.116133 6 6 0 0.307888 0.784799 1.232430 7 1 0 -0.060806 1.810685 1.222896 8 1 0 -0.060691 0.263531 2.116099 9 1 0 1.397992 0.779380 1.222882 10 6 0 -1.704545 0.073068 -0.000039 11 1 0 -2.057375 -0.442799 -0.893253 12 1 0 -2.057505 -0.442486 0.893303 13 1 0 -2.057565 1.104478 -0.000173 14 6 0 0.308160 -1.349887 0.000077 15 1 0 1.398270 -1.338724 0.000488 16 1 0 -0.060753 -1.854647 0.893153 17 1 0 -0.060011 -1.854533 -0.893370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509418 0.000000 3 H 2.128942 1.090155 0.000000 4 H 2.128906 1.090156 1.786495 0.000000 5 H 2.128894 1.090160 1.786531 1.786497 0.000000 6 C 1.509438 2.464906 2.686496 2.686437 3.408884 7 H 2.128978 2.686545 2.445912 3.028840 3.680144 8 H 2.128922 3.408886 3.680090 3.680023 4.232232 9 H 2.128921 2.686427 3.028764 2.445722 3.680003 10 C 1.509408 2.464887 2.686460 3.408867 2.686461 11 H 2.128851 2.686416 3.028769 3.679998 2.445754 12 H 2.128934 3.408892 3.680028 4.232251 3.680090 13 H 2.128904 2.686400 2.445740 3.679989 3.028740 14 C 1.509438 2.464880 3.408894 2.686405 2.686384 15 H 2.128942 2.686596 3.680154 2.445893 3.028947 16 H 2.128924 3.408873 4.232269 3.680103 3.679889 17 H 2.128934 2.686253 3.679913 3.028451 2.445495 6 7 8 9 10 6 C 0.000000 7 H 1.090169 0.000000 8 H 1.090157 1.786476 0.000000 9 H 1.090159 1.786528 1.786531 0.000000 10 C 2.464838 2.686403 2.686367 3.408834 0.000000 11 H 3.408812 3.680023 3.679925 4.232176 1.090156 12 H 2.686321 3.028567 2.445599 3.679951 1.090154 13 H 2.686424 2.445747 3.028747 3.680005 1.090151 14 C 2.464869 3.408906 2.686394 2.686403 2.464910 15 H 2.686254 3.679941 3.028464 2.445528 3.408903 16 H 2.686574 3.680134 2.445868 3.028986 2.686248 17 H 3.408877 4.232305 3.680094 3.679917 2.686667 11 12 13 14 15 11 H 0.000000 12 H 1.786557 0.000000 13 H 1.786521 1.786448 0.000000 14 C 2.686374 2.686559 3.408894 0.000000 15 H 3.680074 3.680047 4.232261 1.090168 0.000000 16 H 3.028376 2.445653 3.679906 1.090167 1.786555 17 H 2.445906 3.029201 3.680186 1.090167 1.786512 16 17 16 H 0.000000 17 H 1.786523 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 7 0 0.000010 0.000021 -0.000014 2 6 0 0.960318 1.043884 0.516225 3 1 0 0.389273 1.867518 0.945144 4 1 0 1.595608 0.592729 1.278660 5 1 0 1.569772 1.403617 -0.312995 6 6 0 -0.851135 -0.507614 1.138521 7 1 0 -1.408250 0.327995 1.562606 8 1 0 -1.540518 -1.260260 0.755483 9 1 0 -0.201751 -0.946684 1.896126 10 6 0 -0.886859 0.611260 -1.057446 11 1 0 -0.263063 0.974333 -1.874451 12 1 0 -1.576107 -0.150011 -1.423286 13 1 0 -1.443542 1.438268 -0.616322 14 6 0 0.777671 -1.147542 -0.597296 15 1 0 1.414125 -1.581886 0.173897 16 1 0 0.075588 -1.895027 -0.967173 17 1 0 1.388823 -0.770669 -1.417615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175450 4.6174564 4.6173422 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 213.0904477252 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= 0.737168 0.152828 -0.653351 0.079750 Ang= 85.02 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273090 A.U. after 6 cycles NFock= 6 Conv=0.29D-08 -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 7 0.000009393 -0.000005344 0.000031258 2 6 -0.000000269 -0.000009379 0.000007385 3 1 -0.000005542 0.000003693 -0.000002187 4 1 0.000005070 -0.000000714 -0.000001467 5 1 0.000001331 0.000006048 -0.000010686 6 6 -0.000003409 0.000003273 -0.000006082 7 1 0.000003214 -0.000001747 -0.000009315 8 1 0.000002321 -0.000005906 0.000006536 9 1 0.000004040 0.000000770 0.000003520 10 6 0.000002671 0.000003846 -0.000011926 11 1 -0.000010386 -0.000001115 0.000000691 12 1 0.000003508 -0.000011083 0.000001118 13 1 -0.000002818 0.000009194 -0.000009406 14 6 -0.000009951 0.000008307 -0.000002956 15 1 -0.000004649 0.000001069 0.000001457 16 1 0.000005700 -0.000001267 -0.000002707 17 1 -0.000000225 0.000000355 0.000004768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031258 RMS 0.000007134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015812 RMS 0.000004935 Search for a local minimum. Step number 91 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 DE= -3.82D-07 DEPred=-2.33D-08 R= 1.64D+01 Trust test= 1.64D+01 RLast= 2.76D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 1 ITU= -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 -1 ITU= 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 0 ITU= 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 0 ITU= -1 -1 -1 Eigenvalues --- 0.00203 0.00528 0.00678 0.01048 0.04247 Eigenvalues --- 0.04445 0.04928 0.05184 0.05424 0.05902 Eigenvalues --- 0.06097 0.06380 0.07054 0.07906 0.08706 Eigenvalues --- 0.14435 0.14935 0.15185 0.17185 0.18222 Eigenvalues --- 0.19845 0.21088 0.21637 0.22881 0.24745 Eigenvalues --- 0.25278 0.27169 0.29067 0.30813 0.33333 Eigenvalues --- 0.33867 0.34460 0.37088 0.37390 0.38060 Eigenvalues --- 0.39828 0.42058 0.45076 0.47243 0.47760 Eigenvalues --- 0.50489 0.52789 0.55435 0.63002 0.77839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-3.91031818D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.64045 0.10699 -0.01869 0.02109 0.25017 Iteration 1 RMS(Cart)= 0.00008202 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 2.85239 0.00001 0.00002 -0.00001 0.00001 2.85239 R2 2.85242 0.00000 -0.00001 -0.00001 -0.00002 2.85241 R3 2.85237 0.00001 0.00000 0.00002 0.00001 2.85238 R4 2.85242 -0.00001 -0.00004 0.00001 -0.00003 2.85239 R5 2.06009 0.00001 0.00002 -0.00001 0.00001 2.06011 R6 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R7 2.06010 0.00001 0.00000 0.00000 0.00000 2.06010 R8 2.06012 0.00000 0.00001 -0.00002 0.00000 2.06012 R9 2.06010 0.00001 0.00001 0.00000 0.00001 2.06011 R10 2.06010 0.00000 0.00001 0.00001 0.00001 2.06011 R11 2.06010 0.00000 0.00002 0.00000 0.00002 2.06011 R12 2.06009 0.00001 0.00000 0.00002 0.00002 2.06011 R13 2.06009 0.00001 0.00001 0.00002 0.00003 2.06011 R14 2.06012 0.00000 -0.00001 0.00000 0.00000 2.06012 R15 2.06012 0.00000 -0.00001 0.00000 -0.00001 2.06011 R16 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 A1 1.91066 0.00000 -0.00002 0.00000 -0.00002 1.91063 A2 1.91066 0.00000 -0.00001 -0.00001 -0.00003 1.91064 A3 1.91063 0.00000 -0.00001 0.00001 -0.00001 1.91062 A4 1.91059 0.00001 0.00005 0.00001 0.00005 1.91064 A5 1.91059 0.00000 0.00004 -0.00001 0.00003 1.91062 A6 1.91067 0.00000 -0.00004 0.00001 -0.00003 1.91064 A7 1.90054 0.00000 -0.00003 0.00000 -0.00003 1.90051 A8 1.90049 0.00000 0.00001 0.00000 0.00001 1.90050 A9 1.90047 0.00002 -0.00001 0.00005 0.00004 1.90051 A10 1.92064 0.00000 0.00003 -0.00002 0.00001 1.92066 A11 1.92070 -0.00001 -0.00002 -0.00002 -0.00004 1.92066 A12 1.92064 -0.00001 0.00001 0.00000 0.00001 1.92065 A13 1.90055 -0.00001 0.00000 -0.00002 -0.00003 1.90052 A14 1.90048 0.00000 -0.00002 0.00003 0.00001 1.90049 A15 1.90048 0.00000 0.00000 0.00000 0.00001 1.90048 A16 1.92059 0.00001 0.00003 0.00002 0.00005 1.92065 A17 1.92067 0.00000 0.00003 -0.00004 -0.00001 1.92066 A18 1.92069 0.00000 -0.00004 0.00001 -0.00003 1.92067 A19 1.90042 0.00001 0.00004 0.00002 0.00006 1.90048 A20 1.90054 -0.00001 -0.00005 0.00000 -0.00005 1.90049 A21 1.90050 0.00000 -0.00002 0.00002 0.00000 1.90050 A22 1.92074 -0.00001 -0.00002 -0.00003 -0.00006 1.92069 A23 1.92069 -0.00001 0.00002 -0.00004 -0.00002 1.92067 A24 1.92058 0.00001 0.00003 0.00004 0.00007 1.92065 A25 1.90050 0.00000 -0.00001 0.00001 -0.00001 1.90049 A26 1.90047 0.00001 0.00001 0.00004 0.00004 1.90052 A27 1.90049 0.00000 0.00000 0.00000 0.00000 1.90049 A28 1.92071 0.00000 -0.00003 -0.00002 -0.00005 1.92065 A29 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A30 1.92066 0.00000 0.00003 -0.00003 0.00000 1.92066 D1 -1.04721 0.00000 0.00007 -0.00006 0.00001 -1.04720 D2 1.04718 0.00000 0.00009 -0.00008 0.00002 1.04720 D3 3.14153 0.00000 0.00011 -0.00005 0.00005 3.14158 D4 1.04716 0.00000 0.00010 -0.00006 0.00005 1.04721 D5 3.14155 0.00000 0.00013 -0.00008 0.00005 -3.14158 D6 -1.04729 0.00000 0.00014 -0.00006 0.00009 -1.04720 D7 -3.14157 0.00000 0.00004 -0.00005 -0.00001 -3.14158 D8 -1.04718 0.00000 0.00007 -0.00007 0.00000 -1.04718 D9 1.04717 0.00000 0.00008 -0.00005 0.00004 1.04720 D10 1.04727 0.00000 -0.00001 -0.00005 -0.00006 1.04721 D11 -3.14157 0.00000 0.00002 -0.00003 -0.00001 -3.14158 D12 -1.04716 0.00000 -0.00004 0.00001 -0.00004 -1.04719 D13 -1.04714 0.00000 -0.00001 -0.00004 -0.00005 -1.04719 D14 1.04719 0.00000 0.00002 -0.00001 0.00000 1.04720 D15 -3.14157 0.00000 -0.00005 0.00002 -0.00002 3.14159 D16 -3.14153 0.00000 -0.00002 -0.00005 -0.00007 3.14159 D17 -1.04720 0.00000 0.00001 -0.00002 -0.00001 -1.04721 D18 1.04722 0.00000 -0.00005 0.00001 -0.00004 1.04718 D19 1.04728 0.00000 0.00008 -0.00005 0.00003 1.04731 D20 -3.14143 0.00000 0.00004 -0.00008 -0.00004 -3.14147 D21 -1.04711 0.00000 0.00004 -0.00003 0.00001 -1.04709 D22 -3.14149 0.00000 0.00007 -0.00006 0.00001 -3.14148 D23 -1.04701 0.00000 0.00004 -0.00009 -0.00005 -1.04707 D24 1.04731 0.00000 0.00004 -0.00003 0.00000 1.04731 D25 -1.04715 0.00000 0.00012 -0.00006 0.00006 -1.04708 D26 1.04733 0.00000 0.00009 -0.00009 0.00000 1.04733 D27 -3.14154 0.00000 0.00009 -0.00003 0.00005 -3.14148 D28 1.04754 0.00000 -0.00005 -0.00011 -0.00017 1.04737 D29 -3.14121 0.00000 -0.00009 -0.00012 -0.00021 -3.14142 D30 -1.04683 0.00000 -0.00005 -0.00013 -0.00018 -1.04701 D31 -1.04686 0.00000 -0.00004 -0.00011 -0.00015 -1.04701 D32 1.04758 0.00000 -0.00008 -0.00012 -0.00020 1.04738 D33 -3.14123 0.00000 -0.00004 -0.00013 -0.00017 -3.14139 D34 -3.14120 0.00000 -0.00010 -0.00012 -0.00022 -3.14142 D35 -1.04676 -0.00001 -0.00014 -0.00012 -0.00026 -1.04702 D36 1.04762 0.00000 -0.00010 -0.00013 -0.00023 1.04739 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000082 0.000004 NO Predicted change in Energy=-5.248831D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195136 0.073173 0.000001 2 6 0 0.308021 0.784703 -1.232439 3 1 0 -0.060626 1.810598 -1.222946 4 1 0 1.398127 0.779255 -1.222808 5 1 0 -0.060457 0.263394 -2.116129 6 6 0 0.307891 0.784810 1.232442 7 1 0 -0.060760 1.810709 1.222840 8 1 0 -0.060696 0.263560 2.116127 9 1 0 1.398001 0.779356 1.222918 10 6 0 -1.704551 0.073050 -0.000085 11 1 0 -2.057392 -0.442844 -0.893290 12 1 0 -2.057501 -0.442554 0.893246 13 1 0 -2.057586 1.104469 -0.000260 14 6 0 0.308133 -1.349877 0.000086 15 1 0 1.398242 -1.338725 0.000325 16 1 0 -0.060588 -1.854619 0.893245 17 1 0 -0.060193 -1.854558 -0.893273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509420 0.000000 3 H 2.128929 1.090161 0.000000 4 H 2.128920 1.090162 1.786513 0.000000 5 H 2.128926 1.090160 1.786510 1.786506 0.000000 6 C 1.509429 2.464881 2.686443 2.686429 3.408883 7 H 2.128949 2.686463 2.445786 3.028769 3.680068 8 H 2.128923 3.408876 3.680046 3.680026 4.232256 9 H 2.128922 2.686422 3.028746 2.445726 3.680021 10 C 1.509415 2.464872 2.686440 3.408870 2.686433 11 H 2.128905 2.686461 3.028820 3.680044 2.445783 12 H 2.128912 3.408870 3.680011 4.232242 3.680066 13 H 2.128919 2.686376 2.445697 3.679993 3.028669 14 C 1.509420 2.464862 3.408870 2.686403 2.686422 15 H 2.128922 2.686491 3.680071 2.445791 3.028855 16 H 2.128936 3.408874 4.232267 3.680057 3.679987 17 H 2.128918 2.686320 3.679954 3.028575 2.445628 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.090164 1.786513 0.000000 9 H 1.090165 1.786524 1.786523 0.000000 10 C 2.464883 2.686458 2.686430 3.408876 0.000000 11 H 3.408875 3.680088 3.679999 4.232239 1.090165 12 H 2.686365 3.028663 2.445663 3.679979 1.090166 13 H 2.686488 2.445826 3.028827 3.680074 1.090165 14 C 2.464871 3.408887 2.686419 2.686404 2.464877 15 H 2.686331 3.679967 3.028602 2.445608 3.408876 16 H 2.686524 3.680117 2.445838 3.028860 2.686365 17 H 3.408873 4.232271 3.680070 3.679959 2.686517 11 12 13 14 15 11 H 0.000000 12 H 1.786536 0.000000 13 H 1.786528 1.786515 0.000000 14 C 2.686361 2.686484 3.408877 0.000000 15 H 3.680021 3.680026 4.232251 1.090166 0.000000 16 H 3.028537 2.445729 3.680021 1.090162 1.786515 17 H 2.445759 3.028968 3.680068 1.090164 1.786515 16 17 16 H 0.000000 17 H 1.786518 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 7 0 0.000000 0.000010 -0.000002 2 6 0 1.031378 -0.195365 1.084635 3 1 0 0.800136 0.471113 1.915771 4 1 0 1.000836 -1.232866 1.417971 5 1 0 2.016684 0.038587 0.681044 6 6 0 -1.370489 -0.320705 0.545228 7 1 0 -1.583126 0.346749 1.380545 8 1 0 -2.107373 -0.176615 -0.245150 9 1 0 -1.382366 -1.357236 0.882752 10 6 0 0.031095 1.433543 -0.471542 11 1 0 1.024140 1.654801 -0.863160 12 1 0 -0.716772 1.564035 -1.253928 13 1 0 -0.192283 2.087392 0.371693 14 6 0 0.308015 -0.917470 -1.158322 15 1 0 0.282909 -1.949369 -0.807585 16 1 0 -0.441791 -0.768637 -1.935556 17 1 0 1.299018 -0.678035 -1.544379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174790 4.6174700 4.6174386 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 213.0906087396 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= 0.891887 -0.307297 0.123615 0.307936 Ang= -53.78 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273105 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -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 7 0.000007631 0.000008288 0.000008614 2 6 -0.000002255 0.000004304 0.000000560 3 1 -0.000000029 0.000000628 0.000003532 4 1 -0.000000187 -0.000002300 -0.000001886 5 1 -0.000000872 0.000000135 -0.000003322 6 6 -0.000000084 -0.000006492 -0.000002056 7 1 0.000000770 -0.000000146 -0.000004574 8 1 0.000001413 0.000000151 0.000000856 9 1 -0.000001660 0.000001596 0.000001812 10 6 0.000000589 -0.000000505 0.000003237 11 1 -0.000002880 0.000000869 0.000002143 12 1 -0.000002682 -0.000002441 -0.000003348 13 1 -0.000000139 -0.000000732 -0.000002541 14 6 0.000002895 -0.000000584 -0.000008236 15 1 -0.000000122 -0.000001907 0.000001382 16 1 -0.000001906 0.000002312 0.000002489 17 1 -0.000000481 -0.000003176 0.000001336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008614 RMS 0.000003142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007454 RMS 0.000002393 Search for a local minimum. Step number 92 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 DE= -1.44D-08 DEPred=-5.25D-09 R= 2.75D+00 Trust test= 2.75D+00 RLast= 6.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 ITU= 1 -1 0 1 -1 -1 1 0 -1 0 1 -1 1 -1 -1 0 -1 0 -1 0 ITU= -1 1 -1 -1 0 1 1 -1 1 -1 -1 1 -1 0 0 -1 1 -1 1 -1 ITU= 0 1 -1 -1 0 -1 1 -1 0 0 -1 0 -1 0 -1 1 1 -1 -1 0 ITU= 0 -1 -1 Eigenvalues --- 0.00018 0.00233 0.00442 0.00862 0.01811 Eigenvalues --- 0.02948 0.03093 0.04452 0.05194 0.05760 Eigenvalues --- 0.05980 0.06752 0.06971 0.07070 0.08003 Eigenvalues --- 0.11041 0.11694 0.13317 0.15053 0.17484 Eigenvalues --- 0.18745 0.19428 0.21320 0.23915 0.24672 Eigenvalues --- 0.26399 0.29293 0.29722 0.31846 0.31940 Eigenvalues --- 0.34109 0.34879 0.36357 0.37840 0.38755 Eigenvalues --- 0.40808 0.44533 0.45358 0.46276 0.48352 Eigenvalues --- 0.50811 0.58015 0.60262 0.64710 0.78945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-1.15565201D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85347 -0.07868 0.14845 -0.03556 0.11233 Iteration 1 RMS(Cart)= 0.00045071 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85239 0.00000 0.00000 0.00023 0.00023 2.85262 R2 2.85241 -0.00001 -0.00002 -0.00033 -0.00036 2.85205 R3 2.85238 0.00001 0.00001 -0.00033 -0.00033 2.85205 R4 2.85239 0.00000 0.00003 0.00003 0.00007 2.85246 R5 2.06011 0.00000 -0.00001 0.00019 0.00018 2.06029 R6 2.06011 0.00000 0.00000 0.00001 0.00002 2.06012 R7 2.06010 0.00000 -0.00001 0.00008 0.00007 2.06018 R8 2.06012 0.00000 0.00001 0.00012 0.00013 2.06024 R9 2.06011 0.00000 0.00000 0.00018 0.00017 2.06028 R10 2.06011 0.00000 0.00000 0.00010 0.00010 2.06021 R11 2.06011 0.00000 0.00001 0.00004 0.00005 2.06016 R12 2.06011 0.00000 0.00002 -0.00009 -0.00007 2.06005 R13 2.06011 0.00000 0.00001 -0.00014 -0.00014 2.05998 R14 2.06012 0.00000 0.00000 -0.00003 -0.00002 2.06009 R15 2.06011 0.00000 0.00000 -0.00009 -0.00009 2.06002 R16 2.06011 0.00000 -0.00001 0.00027 0.00026 2.06037 A1 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91060 A2 1.91064 0.00000 0.00000 -0.00019 -0.00019 1.91045 A3 1.91062 0.00000 0.00003 0.00029 0.00032 1.91095 A4 1.91064 0.00000 0.00002 0.00010 0.00012 1.91076 A5 1.91062 0.00000 0.00001 -0.00002 -0.00001 1.91061 A6 1.91064 0.00000 -0.00006 -0.00016 -0.00021 1.91043 A7 1.90051 0.00000 -0.00004 -0.00028 -0.00032 1.90019 A8 1.90050 0.00000 0.00000 -0.00001 -0.00001 1.90049 A9 1.90051 0.00000 -0.00001 0.00000 -0.00001 1.90050 A10 1.92066 0.00000 0.00005 0.00010 0.00015 1.92081 A11 1.92066 0.00000 -0.00004 -0.00013 -0.00017 1.92049 A12 1.92065 0.00000 0.00003 0.00032 0.00034 1.92099 A13 1.90052 -0.00001 0.00004 -0.00010 -0.00006 1.90046 A14 1.90049 0.00000 0.00004 -0.00030 -0.00027 1.90022 A15 1.90048 0.00000 0.00000 -0.00031 -0.00032 1.90017 A16 1.92065 0.00000 -0.00002 0.00054 0.00052 1.92117 A17 1.92066 0.00000 0.00001 0.00034 0.00035 1.92101 A18 1.92067 0.00000 -0.00006 -0.00018 -0.00024 1.92043 A19 1.90048 0.00000 0.00002 0.00014 0.00015 1.90063 A20 1.90049 0.00000 -0.00004 0.00033 0.00030 1.90078 A21 1.90050 0.00000 -0.00003 -0.00016 -0.00019 1.90031 A22 1.92069 0.00000 0.00000 -0.00021 -0.00021 1.92048 A23 1.92067 0.00000 0.00003 -0.00012 -0.00009 1.92058 A24 1.92065 0.00000 0.00001 0.00003 0.00004 1.92069 A25 1.90049 0.00000 -0.00002 0.00011 0.00009 1.90058 A26 1.90052 -0.00001 -0.00001 -0.00021 -0.00021 1.90030 A27 1.90049 0.00001 0.00003 -0.00015 -0.00012 1.90037 A28 1.92065 0.00000 -0.00002 0.00005 0.00003 1.92068 A29 1.92065 0.00000 -0.00001 0.00013 0.00012 1.92077 A30 1.92066 0.00000 0.00002 0.00007 0.00009 1.92075 D1 -1.04720 0.00000 0.00000 -0.00012 -0.00012 -1.04732 D2 1.04720 0.00000 0.00005 -0.00017 -0.00013 1.04707 D3 3.14158 0.00000 0.00008 0.00021 0.00028 -3.14132 D4 1.04721 0.00000 0.00002 -0.00013 -0.00011 1.04710 D5 -3.14158 0.00000 0.00007 -0.00018 -0.00012 3.14149 D6 -1.04720 0.00000 0.00010 0.00020 0.00029 -1.04691 D7 -3.14158 0.00000 -0.00003 -0.00026 -0.00029 3.14132 D8 -1.04718 0.00000 0.00002 -0.00031 -0.00029 -1.04747 D9 1.04720 0.00000 0.00005 0.00007 0.00011 1.04732 D10 1.04721 0.00000 -0.00009 0.00026 0.00017 1.04738 D11 -3.14158 0.00000 -0.00007 0.00068 0.00061 -3.14098 D12 -1.04719 0.00000 -0.00013 0.00010 -0.00003 -1.04722 D13 -1.04719 0.00000 -0.00010 0.00045 0.00035 -1.04684 D14 1.04720 0.00000 -0.00008 0.00087 0.00078 1.04798 D15 3.14159 0.00000 -0.00014 0.00029 0.00015 -3.14145 D16 3.14159 0.00000 -0.00005 0.00059 0.00054 -3.14106 D17 -1.04721 0.00000 -0.00003 0.00101 0.00098 -1.04623 D18 1.04718 0.00000 -0.00009 0.00043 0.00035 1.04753 D19 1.04731 0.00000 0.00003 -0.00069 -0.00066 1.04665 D20 -3.14147 0.00000 0.00003 -0.00067 -0.00064 3.14107 D21 -1.04709 0.00000 0.00000 -0.00053 -0.00053 -1.04762 D22 -3.14148 0.00000 0.00004 -0.00078 -0.00074 3.14097 D23 -1.04707 0.00000 0.00004 -0.00076 -0.00073 -1.04779 D24 1.04731 0.00000 0.00001 -0.00062 -0.00061 1.04670 D25 -1.04708 0.00000 0.00003 -0.00084 -0.00081 -1.04789 D26 1.04733 0.00000 0.00002 -0.00082 -0.00080 1.04653 D27 -3.14148 0.00000 0.00000 -0.00068 -0.00068 3.14102 D28 1.04737 0.00000 0.00003 -0.00015 -0.00012 1.04725 D29 -3.14142 0.00000 -0.00001 -0.00015 -0.00016 -3.14158 D30 -1.04701 0.00000 0.00003 -0.00028 -0.00025 -1.04726 D31 -1.04701 0.00000 0.00001 -0.00028 -0.00027 -1.04728 D32 1.04738 0.00000 -0.00003 -0.00029 -0.00031 1.04707 D33 -3.14139 0.00000 0.00001 -0.00041 -0.00040 3.14139 D34 -3.14142 0.00000 0.00002 -0.00029 -0.00028 3.14149 D35 -1.04702 0.00000 -0.00002 -0.00030 -0.00032 -1.04734 D36 1.04739 0.00000 0.00002 -0.00043 -0.00041 1.04698 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001188 0.000006 NO RMS Displacement 0.000451 0.000004 NO Predicted change in Energy=-7.368688D-09 Optimization stopped. -- Number of steps exceeded, NStep= 92 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5092 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5092 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0902 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0902 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0902 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0901 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0901 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0901 -DE/DX = 0.0 ! ! R16 R(14,17) 1.0903 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.4694 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.4607 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4891 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4785 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4701 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8731 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8901 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8904 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0541 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0357 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0647 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8883 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8747 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8716 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.0749 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0658 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0324 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8982 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.9068 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8796 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0353 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0412 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0476 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8954 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.8794 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8834 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0468 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0523 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0509 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -60.0071 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.9926 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -179.9846 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 59.9943 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 179.994 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -59.9833 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 179.9844 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -60.0159 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 60.0069 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 60.0107 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -179.9646 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -60.0012 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -59.9798 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 60.0449 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -179.9917 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -179.9692 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -59.9445 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 60.0189 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9684 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.9701 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.0243 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9642 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0341 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.9715 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0399 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9618 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9674 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 60.0031 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) -179.9991 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0036 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0049 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9928 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.9883 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.994 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0082 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.195136 0.073173 0.000001 2 6 0 0.308021 0.784703 -1.232439 3 1 0 -0.060626 1.810598 -1.222946 4 1 0 1.398127 0.779255 -1.222808 5 1 0 -0.060457 0.263394 -2.116129 6 6 0 0.307891 0.784810 1.232442 7 1 0 -0.060760 1.810709 1.222840 8 1 0 -0.060696 0.263560 2.116127 9 1 0 1.398001 0.779356 1.222918 10 6 0 -1.704551 0.073050 -0.000085 11 1 0 -2.057392 -0.442844 -0.893290 12 1 0 -2.057501 -0.442554 0.893246 13 1 0 -2.057586 1.104469 -0.000260 14 6 0 0.308133 -1.349877 0.000086 15 1 0 1.398242 -1.338725 0.000325 16 1 0 -0.060588 -1.854619 0.893245 17 1 0 -0.060193 -1.854558 -0.893273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509420 0.000000 3 H 2.128929 1.090161 0.000000 4 H 2.128920 1.090162 1.786513 0.000000 5 H 2.128926 1.090160 1.786510 1.786506 0.000000 6 C 1.509429 2.464881 2.686443 2.686429 3.408883 7 H 2.128949 2.686463 2.445786 3.028769 3.680068 8 H 2.128923 3.408876 3.680046 3.680026 4.232256 9 H 2.128922 2.686422 3.028746 2.445726 3.680021 10 C 1.509415 2.464872 2.686440 3.408870 2.686433 11 H 2.128905 2.686461 3.028820 3.680044 2.445783 12 H 2.128912 3.408870 3.680011 4.232242 3.680066 13 H 2.128919 2.686376 2.445697 3.679993 3.028669 14 C 1.509420 2.464862 3.408870 2.686403 2.686422 15 H 2.128922 2.686491 3.680071 2.445791 3.028855 16 H 2.128936 3.408874 4.232267 3.680057 3.679987 17 H 2.128918 2.686320 3.679954 3.028575 2.445628 6 7 8 9 10 6 C 0.000000 7 H 1.090167 0.000000 8 H 1.090164 1.786513 0.000000 9 H 1.090165 1.786524 1.786523 0.000000 10 C 2.464883 2.686458 2.686430 3.408876 0.000000 11 H 3.408875 3.680088 3.679999 4.232239 1.090165 12 H 2.686365 3.028663 2.445663 3.679979 1.090166 13 H 2.686488 2.445826 3.028827 3.680074 1.090165 14 C 2.464871 3.408887 2.686419 2.686404 2.464877 15 H 2.686331 3.679967 3.028602 2.445608 3.408876 16 H 2.686524 3.680117 2.445838 3.028860 2.686365 17 H 3.408873 4.232271 3.680070 3.679959 2.686517 11 12 13 14 15 11 H 0.000000 12 H 1.786536 0.000000 13 H 1.786528 1.786515 0.000000 14 C 2.686361 2.686484 3.408877 0.000000 15 H 3.680021 3.680026 4.232251 1.090166 0.000000 16 H 3.028537 2.445729 3.680021 1.090162 1.786515 17 H 2.445759 3.028968 3.680068 1.090164 1.786515 16 17 16 H 0.000000 17 H 1.786518 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 7 0 0.000000 0.000010 -0.000002 2 6 0 1.031378 -0.195365 1.084635 3 1 0 0.800136 0.471113 1.915771 4 1 0 1.000836 -1.232866 1.417971 5 1 0 2.016684 0.038587 0.681044 6 6 0 -1.370489 -0.320705 0.545228 7 1 0 -1.583126 0.346749 1.380545 8 1 0 -2.107373 -0.176615 -0.245150 9 1 0 -1.382366 -1.357236 0.882752 10 6 0 0.031095 1.433543 -0.471542 11 1 0 1.024140 1.654801 -0.863160 12 1 0 -0.716772 1.564035 -1.253928 13 1 0 -0.192283 2.087392 0.371693 14 6 0 0.308015 -0.917470 -1.158322 15 1 0 0.282909 -1.949369 -0.807585 16 1 0 -0.441791 -0.768637 -1.935556 17 1 0 1.299018 -0.678035 -1.544379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174790 4.6174700 4.6174386 ********************************************************************** 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 -0.58035 -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 0.67851 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 1.58820 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63902 1.69276 1.69277 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40721 2.40722 2.44141 2.44141 2.44141 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66408 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71267 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03761 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23327 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 N 6.780329 0.240689 -0.028838 -0.028839 -0.028838 0.240684 2 C 0.240689 4.928707 0.390122 0.390122 0.390122 -0.045924 3 H -0.028838 0.390122 0.499894 -0.023036 -0.023036 -0.002990 4 H -0.028839 0.390122 -0.023036 0.499898 -0.023037 -0.002990 5 H -0.028838 0.390122 -0.023036 -0.023037 0.499895 0.003862 6 C 0.240684 -0.045924 -0.002990 -0.002990 0.003862 4.928707 7 H -0.028838 -0.002990 0.003155 -0.000389 0.000010 0.390121 8 H -0.028839 0.003862 0.000010 0.000010 -0.000192 0.390122 9 H -0.028839 -0.002990 -0.000389 0.003156 0.000010 0.390122 10 C 0.240683 -0.045925 -0.002990 0.003862 -0.002990 -0.045924 11 H -0.028841 -0.002990 -0.000389 0.000010 0.003155 0.003862 12 H -0.028839 0.003862 0.000010 -0.000192 0.000010 -0.002990 13 H -0.028839 -0.002990 0.003156 0.000010 -0.000389 -0.002990 14 C 0.240689 -0.045927 0.003862 -0.002989 -0.002991 -0.045927 15 H -0.028839 -0.002990 0.000010 0.003155 -0.000389 -0.002990 16 H -0.028839 0.003862 -0.000192 0.000010 0.000010 -0.002989 17 H -0.028838 -0.002990 0.000011 -0.000389 0.003156 0.003862 7 8 9 10 11 12 1 N -0.028838 -0.028839 -0.028839 0.240683 -0.028841 -0.028839 2 C -0.002990 0.003862 -0.002990 -0.045925 -0.002990 0.003862 3 H 0.003155 0.000010 -0.000389 -0.002990 -0.000389 0.000010 4 H -0.000389 0.000010 0.003156 0.003862 0.000010 -0.000192 5 H 0.000010 -0.000192 0.000010 -0.002990 0.003155 0.000010 6 C 0.390121 0.390122 0.390122 -0.045924 0.003862 -0.002990 7 H 0.499895 -0.023038 -0.023036 -0.002989 0.000010 -0.000389 8 H -0.023038 0.499898 -0.023035 -0.002991 0.000010 0.003156 9 H -0.023036 -0.023035 0.499898 0.003862 -0.000192 0.000010 10 C -0.002989 -0.002991 0.003862 4.928703 0.390122 0.390122 11 H 0.000010 0.000010 -0.000192 0.390122 0.499897 -0.023035 12 H -0.000389 0.003156 0.000010 0.390122 -0.023035 0.499897 13 H 0.003155 -0.000389 0.000010 0.390122 -0.023036 -0.023037 14 C 0.003862 -0.002989 -0.002991 -0.045924 -0.002989 -0.002991 15 H 0.000011 -0.000389 0.003156 0.003862 0.000010 0.000010 16 H 0.000010 0.003155 -0.000389 -0.002989 -0.000389 0.003156 17 H -0.000192 0.000010 0.000010 -0.002990 0.003156 -0.000389 13 14 15 16 17 1 N -0.028839 0.240689 -0.028839 -0.028839 -0.028838 2 C -0.002990 -0.045927 -0.002990 0.003862 -0.002990 3 H 0.003156 0.003862 0.000010 -0.000192 0.000011 4 H 0.000010 -0.002989 0.003155 0.000010 -0.000389 5 H -0.000389 -0.002991 -0.000389 0.000010 0.003156 6 C -0.002990 -0.045927 -0.002990 -0.002989 0.003862 7 H 0.003155 0.003862 0.000011 0.000010 -0.000192 8 H -0.000389 -0.002989 -0.000389 0.003155 0.000010 9 H 0.000010 -0.002991 0.003156 -0.000389 0.000010 10 C 0.390122 -0.045924 0.003862 -0.002989 -0.002990 11 H -0.023036 -0.002989 0.000010 -0.000389 0.003156 12 H -0.023037 -0.002991 0.000010 0.003156 -0.000389 13 H 0.499897 0.003862 -0.000192 0.000010 0.000010 14 C 0.003862 4.928714 0.390122 0.390122 0.390121 15 H -0.000192 0.390122 0.499896 -0.023037 -0.023036 16 H 0.000010 0.390122 -0.023037 0.499893 -0.023036 17 H 0.000010 0.390121 -0.023036 -0.023036 0.499896 Mulliken charges: 1 1 N -0.397010 2 C -0.195633 3 H 0.181629 4 H 0.181627 5 H 0.181629 6 C -0.195629 7 H 0.181630 8 H 0.181627 9 H 0.181626 10 C -0.195628 11 H 0.181627 12 H 0.181627 13 H 0.181628 14 C -0.195637 15 H 0.181629 16 H 0.181631 17 H 0.181627 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397010 2 C 0.349251 6 C 0.349254 10 C 0.349254 14 C 0.349250 Electronic spatial extent (au): = 447.1189 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= -25.8378 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5389 YYY= 0.7942 ZZZ= -0.0821 XYY= 0.0822 XXY= -0.3336 XXZ= 0.7700 XZZ= 0.4566 YZZ= -0.4607 YYZ= -0.6876 XYZ= 0.1222 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.2947 YYYY= -170.1524 ZZZZ= -176.8775 XXXY= 2.4232 XXXZ= -1.0266 YYYX= -0.4504 YYYZ= -2.1595 ZZZX= 2.5392 ZZZY= 4.0426 XXYY= -62.2451 XXZZ= -55.5167 YYZZ= -56.6596 XXYZ= -1.8822 YYXZ= -1.5124 ZZXY= -1.9734 N-N= 2.130906087396D+02 E-N=-9.116418902855D+02 KE= 2.120121285970D+02 ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Sun Jan 26 18:23:08 2014. Job cpu time: 0 days 2 hours 12 minutes 20.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1