Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72972/Gau-9819.inp -scrdir=/home/scan-user-1/run/72972/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3912513.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- [N(CH3)4]+ optimisation ----------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.2365 -0.50873 1.42286 H -0.37455 -1.39906 1.57791 H 1.29485 -0.74944 1.53269 H -0.05016 0.27685 2.12343 C -1.47942 0.34625 -0.17847 H -1.74283 1.12114 0.54277 H -1.63011 0.7069 -1.19692 H -2.06931 -0.55432 -0.00221 C 0.84905 1.2491 -0.24253 H 1.89907 0.98442 -0.11036 H 0.66934 1.59739 -1.26059 H 0.55531 2.01291 0.47884 C 0.39389 -1.08661 -1.00187 H 0.21986 -0.70753 -2.00986 H 1.44977 -1.32141 -0.86036 H -0.22072 -1.96827 -0.81489 N -0.00009 0.00005 -0.00006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,4) 1.0909 estimate D2E/DX2 ! ! R4 R(1,17) 1.5296 estimate D2E/DX2 ! ! R5 R(5,6) 1.0909 estimate D2E/DX2 ! ! R6 R(5,7) 1.0909 estimate D2E/DX2 ! ! R7 R(5,8) 1.0909 estimate D2E/DX2 ! ! R8 R(5,17) 1.5297 estimate D2E/DX2 ! ! R9 R(9,10) 1.0909 estimate D2E/DX2 ! ! R10 R(9,11) 1.0909 estimate D2E/DX2 ! ! R11 R(9,12) 1.0909 estimate D2E/DX2 ! ! R12 R(9,17) 1.5297 estimate D2E/DX2 ! ! R13 R(13,14) 1.0909 estimate D2E/DX2 ! ! R14 R(13,15) 1.0909 estimate D2E/DX2 ! ! R15 R(13,16) 1.0909 estimate D2E/DX2 ! ! R16 R(13,17) 1.5296 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.4273 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4414 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.4845 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.436 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.4885 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.4954 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.4296 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.4261 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.4911 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.4303 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.4996 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.4971 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.4315 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.4222 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.4804 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.4394 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.4923 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.5077 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.4307 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.4475 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.4951 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.4338 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.4968 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.4689 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.473 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4635 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4594 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4833 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4795 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4686 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0734 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.9155 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9306 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -179.9392 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.9281 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0568 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -59.9349 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0762 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9389 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.9933 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -60.0057 estimate D2E/DX2 ! ! D12 D(6,5,17,13) 179.985 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9939 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 59.9948 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -60.0145 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0014 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 179.9995 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 59.9903 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9408 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9456 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0384 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9332 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.062 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9539 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0493 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9556 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9715 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -179.9585 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0416 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -59.9767 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -59.956 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -179.956 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 60.0258 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 60.035 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -59.965 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -179.9832 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236501 -0.508733 1.422861 2 1 0 -0.374552 -1.399057 1.577907 3 1 0 1.294848 -0.749444 1.532689 4 1 0 -0.050155 0.276850 2.123426 5 6 0 -1.479415 0.346248 -0.178469 6 1 0 -1.742829 1.121137 0.542768 7 1 0 -1.630113 0.706898 -1.196921 8 1 0 -2.069314 -0.554315 -0.002208 9 6 0 0.849046 1.249104 -0.242527 10 1 0 1.899065 0.984420 -0.110363 11 1 0 0.669337 1.597391 -1.260592 12 1 0 0.555314 2.012913 0.478838 13 6 0 0.393888 -1.086609 -1.001874 14 1 0 0.219855 -0.707532 -2.009857 15 1 0 1.449772 -1.321413 -0.860362 16 1 0 -0.220717 -1.968273 -0.814889 17 7 0 -0.000090 0.000052 -0.000055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090918 0.000000 3 H 1.090918 1.791909 0.000000 4 H 1.090919 1.792063 1.792005 0.000000 5 C 2.497923 2.711396 3.438770 2.710410 0.000000 6 H 2.710865 3.048782 3.702229 2.465045 1.090882 7 H 3.438788 3.702857 4.257593 3.702150 1.090882 8 H 2.711030 2.466287 3.702914 3.047320 1.090900 9 C 2.497743 3.438594 2.710042 2.711379 2.498196 10 H 2.710055 3.701426 2.463936 3.047938 3.438899 11 H 3.438608 4.257403 3.701529 3.703117 2.711731 12 H 2.711369 3.703261 3.047643 2.466815 2.711079 13 C 2.497609 2.709870 2.710981 3.438560 2.498067 14 H 3.438510 3.701834 3.702296 4.257457 2.711448 15 H 2.710274 3.046201 2.465328 3.702326 3.438925 16 H 2.710504 2.464375 3.048541 3.701805 2.710417 17 N 1.529551 2.141890 2.141941 2.142031 1.529734 6 7 8 9 10 6 H 0.000000 7 H 1.791875 0.000000 8 H 1.791851 1.791897 0.000000 9 C 2.711251 2.711288 3.439026 0.000000 10 H 3.702521 3.703070 4.257633 1.090901 0.000000 11 H 3.049175 2.466678 3.703185 1.090897 1.791924 12 H 2.465930 3.047939 3.702801 1.090894 1.791821 13 C 3.438840 2.711326 2.711094 2.497865 2.710998 14 H 3.702979 2.466548 3.048676 2.710675 3.048036 15 H 4.257643 3.703108 3.702544 2.711116 2.466015 16 H 3.701961 3.047767 2.465165 3.438533 3.702463 17 N 2.142108 2.142217 2.142199 1.529691 2.141947 11 12 13 14 15 11 H 0.000000 12 H 1.792003 0.000000 13 C 2.710473 3.438837 0.000000 14 H 2.464975 3.702291 1.090879 0.000000 15 H 3.047734 3.702869 1.090894 1.791894 0.000000 16 H 3.702000 4.257440 1.090887 1.792071 1.791934 17 N 2.142097 2.142294 1.529605 2.142045 2.142078 16 17 16 H 0.000000 17 N 2.141713 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.237030 -0.509600 1.422463 2 1 0 -0.373940 -1.400038 1.577182 3 1 0 1.295424 -0.750347 1.531761 4 1 0 -0.049397 0.275543 2.123614 5 6 0 -1.479490 0.346313 -0.177722 6 1 0 -1.742667 1.120750 0.544086 7 1 0 -1.630566 0.707584 -1.195898 8 1 0 -2.069298 -0.554376 -0.001801 9 6 0 0.848921 1.249279 -0.242066 10 1 0 1.898995 0.984545 -0.110444 11 1 0 0.668834 1.598186 -1.259852 12 1 0 0.555426 2.012635 0.479875 13 6 0 0.393559 -1.085981 -1.002684 14 1 0 0.219151 -0.706290 -2.010371 15 1 0 1.449501 -1.320840 -0.861697 16 1 0 -0.220952 -1.967778 -0.816019 17 7 0 -0.000090 0.000052 -0.000055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5182345 4.5175718 4.5170773 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1241625148 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.180460023 A.U. after 12 cycles Convg = 0.2882D-08 -V/T = 2.0109 ********************************************************************** 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 -- -14.64715 -10.41498 -10.41497 -10.41497 -10.41495 Alpha occ. eigenvalues -- -1.18260 -0.92033 -0.92032 -0.92030 -0.80606 Alpha occ. eigenvalues -- -0.69314 -0.69312 -0.69310 -0.62091 -0.62091 Alpha occ. eigenvalues -- -0.58111 -0.58110 -0.58110 -0.57646 -0.57645 Alpha occ. eigenvalues -- -0.57644 Alpha virt. eigenvalues -- -0.13549 -0.07487 -0.06801 -0.06797 -0.06793 Alpha virt. eigenvalues -- -0.02922 -0.02921 -0.02919 -0.00990 -0.00990 Alpha virt. eigenvalues -- -0.00735 -0.00732 -0.00731 0.03814 0.03815 Alpha virt. eigenvalues -- 0.03818 0.28962 0.28963 0.28964 0.29580 Alpha virt. eigenvalues -- 0.29581 0.36243 0.44742 0.44742 0.44745 Alpha virt. eigenvalues -- 0.54701 0.54704 0.54706 0.62452 0.62459 Alpha virt. eigenvalues -- 0.62465 0.67211 0.67750 0.67753 0.67759 Alpha virt. eigenvalues -- 0.72876 0.73254 0.73255 0.73260 0.74113 Alpha virt. eigenvalues -- 0.74113 0.77921 0.77924 0.77926 1.03892 Alpha virt. eigenvalues -- 1.03892 1.26305 1.26324 1.26339 1.29755 Alpha virt. eigenvalues -- 1.29756 1.29758 1.57473 1.60189 1.60194 Alpha virt. eigenvalues -- 1.60198 1.64042 1.64043 1.68129 1.68138 Alpha virt. eigenvalues -- 1.68146 1.82215 1.82218 1.82219 1.83544 Alpha virt. eigenvalues -- 1.86033 1.86039 1.86047 1.90352 1.90968 Alpha virt. eigenvalues -- 1.90973 1.90976 1.91369 1.91370 2.11029 Alpha virt. eigenvalues -- 2.11034 2.11039 2.21758 2.21763 2.21773 Alpha virt. eigenvalues -- 2.40121 2.40122 2.43729 2.43731 2.43734 Alpha virt. eigenvalues -- 2.45785 2.47081 2.47087 2.47091 2.66145 Alpha virt. eigenvalues -- 2.66146 2.66152 2.69949 2.69950 2.73558 Alpha virt. eigenvalues -- 2.73560 2.73561 2.95705 3.03828 3.03829 Alpha virt. eigenvalues -- 3.03835 3.20488 3.20494 3.20497 3.23063 Alpha virt. eigenvalues -- 3.23066 3.23069 3.31150 3.31150 3.93340 Alpha virt. eigenvalues -- 4.29729 4.32635 4.32637 4.32637 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922228 0.389620 0.389619 0.389623 -0.043039 -0.002711 2 H 0.389620 0.499870 -0.023056 -0.023037 -0.002706 -0.000356 3 H 0.389619 -0.023056 0.499868 -0.023044 0.003576 0.000004 4 H 0.389623 -0.023037 -0.023044 0.499813 -0.002706 0.003045 5 C -0.043039 -0.002706 0.003576 -0.002706 4.922175 0.389613 6 H -0.002711 -0.000356 0.000004 0.003045 0.389613 0.499828 7 H 0.003574 0.000004 -0.000176 0.000005 0.389617 -0.023050 8 H -0.002699 0.003037 0.000004 -0.000358 0.389620 -0.023052 9 C -0.043043 0.003578 -0.002716 -0.002702 -0.043014 -0.002705 10 H -0.002716 0.000005 0.003050 -0.000357 0.003575 0.000004 11 H 0.003576 -0.000176 0.000005 0.000004 -0.002700 -0.000355 12 H -0.002699 0.000004 -0.000357 0.003033 -0.002704 0.003039 13 C -0.043064 -0.002710 -0.002710 0.003577 -0.043025 0.003574 14 H 0.003577 0.000005 0.000004 -0.000176 -0.002701 0.000004 15 H -0.002706 -0.000359 0.003042 0.000005 0.003574 -0.000176 16 H -0.002713 0.003049 -0.000356 0.000004 -0.002709 0.000004 17 N 0.236204 -0.028371 -0.028365 -0.028363 0.236218 -0.028345 7 8 9 10 11 12 1 C 0.003574 -0.002699 -0.043043 -0.002716 0.003576 -0.002699 2 H 0.000004 0.003037 0.003578 0.000005 -0.000176 0.000004 3 H -0.000176 0.000004 -0.002716 0.003050 0.000005 -0.000357 4 H 0.000005 -0.000358 -0.002702 -0.000357 0.000004 0.003033 5 C 0.389617 0.389620 -0.043014 0.003575 -0.002700 -0.002704 6 H -0.023050 -0.023052 -0.002705 0.000004 -0.000355 0.003039 7 H 0.499803 -0.023050 -0.002699 0.000004 0.003035 -0.000357 8 H -0.023050 0.499810 0.003573 -0.000176 0.000004 0.000005 9 C -0.002699 0.003573 4.922121 0.389617 0.389624 0.389617 10 H 0.000004 -0.000176 0.389617 0.499900 -0.023052 -0.023062 11 H 0.003035 0.000004 0.389624 -0.023052 0.499841 -0.023042 12 H -0.000357 0.000005 0.389617 -0.023062 -0.023042 0.499825 13 C -0.002698 -0.002709 -0.043046 -0.002705 -0.002709 0.003574 14 H 0.003035 -0.000356 -0.002710 -0.000357 0.003046 0.000004 15 H 0.000004 0.000004 -0.002703 0.003038 -0.000357 0.000004 16 H -0.000357 0.003044 0.003578 0.000004 0.000005 -0.000176 17 N -0.028345 -0.028346 0.236196 -0.028364 -0.028359 -0.028334 13 14 15 16 17 1 C -0.043064 0.003577 -0.002706 -0.002713 0.236204 2 H -0.002710 0.000005 -0.000359 0.003049 -0.028371 3 H -0.002710 0.000004 0.003042 -0.000356 -0.028365 4 H 0.003577 -0.000176 0.000005 0.000004 -0.028363 5 C -0.043025 -0.002701 0.003574 -0.002709 0.236218 6 H 0.003574 0.000004 -0.000176 0.000004 -0.028345 7 H -0.002698 0.003035 0.000004 -0.000357 -0.028345 8 H -0.002709 -0.000356 0.000004 0.003044 -0.028346 9 C -0.043046 -0.002710 -0.002703 0.003578 0.236196 10 H -0.002705 -0.000357 0.003038 0.000004 -0.028364 11 H -0.002709 0.003046 -0.000357 0.000005 -0.028359 12 H 0.003574 0.000004 0.000004 -0.000176 -0.028334 13 C 4.922179 0.389625 0.389628 0.389629 0.236195 14 H 0.389625 0.499814 -0.023055 -0.023033 -0.028356 15 H 0.389628 -0.023055 0.499828 -0.023051 -0.028353 16 H 0.389629 -0.023033 -0.023051 0.499870 -0.028383 17 N 0.236195 -0.028356 -0.028353 -0.028383 6.804454 Mulliken atomic charges: 1 1 C -0.192632 2 H 0.181600 3 H 0.181608 4 H 0.181635 5 C -0.192665 6 H 0.181634 7 H 0.181650 8 H 0.181646 9 C -0.192565 10 H 0.181592 11 H 0.181612 12 H 0.181625 13 C -0.192605 14 H 0.181629 15 H 0.181632 16 H 0.181589 17 N -0.408984 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352211 5 C 0.352265 9 C 0.352264 13 C 0.352244 17 N -0.408984 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 454.5537 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0003 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7301 YY= -25.7330 ZZ= -25.7344 XY= -0.0003 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0024 YY= -0.0005 ZZ= -0.0019 XY= -0.0003 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9770 YYY= 0.2215 ZZZ= 0.6983 XYY= 0.6365 XXY= 0.5580 XXZ= -0.2416 XZZ= 0.3357 YZZ= -0.7721 YYZ= -0.4595 XYZ= 0.0337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.5263 YYYY= -178.2151 ZZZZ= -173.3521 XXXY= -1.7303 XXXZ= 1.5594 YYYX= 4.2527 YYYZ= 2.4742 ZZZX= 1.1214 ZZZY= -1.5744 XXYY= -58.2832 XXZZ= -63.1100 YYZZ= -57.3844 XXYZ= -0.8985 YYXZ= -2.6808 ZZXY= -2.5262 N-N= 2.111241625148D+02 E-N=-9.077075871377D+02 KE= 2.118786223607D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001570369 0.003305320 -0.009383358 2 1 0.000433343 0.000571748 0.000126715 3 1 -0.000703628 0.000107750 0.000143262 4 1 0.000250483 -0.000614449 -0.000269768 5 6 0.009875430 -0.002271703 0.001178982 6 1 -0.000051487 -0.000479454 -0.000493943 7 1 -0.000119797 -0.000218135 0.000659990 8 1 0.000178156 0.000662517 -0.000152564 9 6 -0.005623179 -0.008293357 0.001620481 10 1 -0.000604433 0.000385241 -0.000169694 11 1 0.000250507 -0.000053871 0.000678008 12 1 0.000294076 -0.000381352 -0.000533213 13 6 -0.002625728 0.007263802 0.006685979 14 1 0.000169804 -0.000431980 0.000521941 15 1 -0.000672925 -0.000013334 -0.000228127 16 1 0.000492313 0.000400242 -0.000339647 17 7 0.000027434 0.000061017 -0.000045043 ------------------------------------------------------------------- Cartesian Forces: Max 0.009875430 RMS 0.002866436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010220241 RMS 0.002265346 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 --- 0.00230 0.00230 0.00230 0.00230 0.04731 Eigenvalues --- 0.04733 0.04736 0.05895 0.05895 0.05896 Eigenvalues --- 0.05896 0.05896 0.05898 0.05898 0.05899 Eigenvalues --- 0.14384 0.14384 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 0.29448 Eigenvalues --- 0.29452 0.29460 0.29465 0.34707 0.34707 Eigenvalues --- 0.34707 0.34709 0.34709 0.34709 0.34710 Eigenvalues --- 0.34710 0.34710 0.34711 0.34711 0.34711 RFO step: Lambda=-1.42320263D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01454432 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06154 -0.00069 0.00000 -0.00199 -0.00199 2.05955 R2 2.06154 -0.00069 0.00000 -0.00199 -0.00199 2.05955 R3 2.06154 -0.00068 0.00000 -0.00195 -0.00195 2.05958 R4 2.89043 -0.01010 0.00000 -0.03410 -0.03410 2.85633 R5 2.06147 -0.00065 0.00000 -0.00188 -0.00188 2.05959 R6 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05954 R7 2.06150 -0.00067 0.00000 -0.00192 -0.00192 2.05958 R8 2.89078 -0.01022 0.00000 -0.03453 -0.03453 2.85625 R9 2.06150 -0.00070 0.00000 -0.00199 -0.00199 2.05951 R10 2.06150 -0.00069 0.00000 -0.00198 -0.00198 2.05951 R11 2.06149 -0.00070 0.00000 -0.00201 -0.00201 2.05948 R12 2.89070 -0.01022 0.00000 -0.03453 -0.03453 2.85616 R13 2.06146 -0.00066 0.00000 -0.00189 -0.00189 2.05957 R14 2.06149 -0.00068 0.00000 -0.00195 -0.00195 2.05954 R15 2.06148 -0.00066 0.00000 -0.00189 -0.00189 2.05959 R16 2.89053 -0.01016 0.00000 -0.03431 -0.03431 2.85623 A1 1.92732 -0.00021 0.00000 -0.00113 -0.00113 1.92619 A2 1.92757 -0.00024 0.00000 -0.00154 -0.00154 1.92603 A3 1.89341 0.00025 0.00000 0.00161 0.00161 1.89502 A4 1.92747 -0.00024 0.00000 -0.00158 -0.00158 1.92589 A5 1.89348 0.00024 0.00000 0.00150 0.00150 1.89498 A6 1.89360 0.00022 0.00000 0.00130 0.00130 1.89490 A7 1.92736 -0.00021 0.00000 -0.00118 -0.00118 1.92618 A8 1.92730 -0.00023 0.00000 -0.00145 -0.00145 1.92584 A9 1.89353 0.00024 0.00000 0.00151 0.00150 1.89503 A10 1.92737 -0.00023 0.00000 -0.00152 -0.00152 1.92585 A11 1.89367 0.00023 0.00000 0.00143 0.00143 1.89511 A12 1.89363 0.00023 0.00000 0.00137 0.00137 1.89500 A13 1.92739 -0.00024 0.00000 -0.00150 -0.00150 1.92589 A14 1.92723 -0.00020 0.00000 -0.00110 -0.00110 1.92613 A15 1.89334 0.00028 0.00000 0.00179 0.00179 1.89513 A16 1.92753 -0.00020 0.00000 -0.00138 -0.00138 1.92615 A17 1.89355 0.00023 0.00000 0.00139 0.00139 1.89494 A18 1.89382 0.00016 0.00000 0.00095 0.00095 1.89477 A19 1.92738 -0.00022 0.00000 -0.00137 -0.00138 1.92600 A20 1.92767 -0.00027 0.00000 -0.00170 -0.00170 1.92597 A21 1.89360 0.00024 0.00000 0.00146 0.00146 1.89506 A22 1.92743 -0.00026 0.00000 -0.00159 -0.00159 1.92584 A23 1.89363 0.00021 0.00000 0.00129 0.00129 1.89491 A24 1.89314 0.00033 0.00000 0.00209 0.00209 1.89523 A25 1.91066 -0.00001 0.00000 -0.00014 -0.00014 1.91052 A26 1.91050 0.00001 0.00000 0.00010 0.00010 1.91060 A27 1.91043 0.00002 0.00000 0.00034 0.00034 1.91077 A28 1.91084 -0.00001 0.00000 -0.00027 -0.00027 1.91057 A29 1.91078 0.00000 0.00000 -0.00001 -0.00001 1.91077 A30 1.91059 -0.00001 0.00000 -0.00002 -0.00002 1.91057 D1 1.04848 -0.00001 0.00000 -0.00277 -0.00277 1.04571 D2 -3.14012 -0.00003 0.00000 -0.00313 -0.00313 3.13994 D3 -1.04599 -0.00002 0.00000 -0.00289 -0.00289 -1.04887 D4 -3.14053 0.00001 0.00000 -0.00233 -0.00233 3.14033 D5 -1.04594 0.00000 0.00000 -0.00269 -0.00269 -1.04863 D6 1.04819 0.00000 0.00000 -0.00244 -0.00244 1.04575 D7 -1.04606 0.00000 0.00000 -0.00260 -0.00260 -1.04867 D8 1.04853 -0.00002 0.00000 -0.00297 -0.00297 1.04556 D9 -3.14053 -0.00001 0.00000 -0.00272 -0.00272 3.13994 D10 1.04708 -0.00001 0.00000 -0.00027 -0.00027 1.04681 D11 -1.04730 -0.00001 0.00000 -0.00014 -0.00014 -1.04743 D12 3.14133 0.00000 0.00000 0.00006 0.00006 3.14139 D13 3.14149 0.00000 0.00000 0.00002 0.00002 3.14150 D14 1.04711 0.00001 0.00000 0.00015 0.00015 1.04726 D15 -1.04745 0.00002 0.00000 0.00035 0.00035 -1.04710 D16 -1.04722 -0.00001 0.00000 -0.00019 -0.00019 -1.04741 D17 3.14158 -0.00001 0.00000 -0.00006 -0.00006 3.14153 D18 1.04703 0.00001 0.00000 0.00014 0.00014 1.04717 D19 1.04617 0.00003 0.00000 0.00216 0.00216 1.04832 D20 3.14064 0.00001 0.00000 0.00188 0.00188 -3.14067 D21 -1.04787 0.00000 0.00000 0.00169 0.00169 -1.04618 D22 3.14043 0.00003 0.00000 0.00219 0.00219 -3.14057 D23 -1.04828 0.00001 0.00000 0.00191 0.00191 -1.04637 D24 1.04639 0.00000 0.00000 0.00172 0.00172 1.04812 D25 -1.04806 0.00001 0.00000 0.00189 0.00189 -1.04616 D26 1.04642 -0.00001 0.00000 0.00161 0.00161 1.04803 D27 3.14109 -0.00001 0.00000 0.00142 0.00142 -3.14067 D28 -3.14087 0.00000 0.00000 0.00162 0.00162 -3.13925 D29 1.04792 0.00000 0.00000 0.00159 0.00159 1.04951 D30 -1.04679 0.00002 0.00000 0.00194 0.00194 -1.04485 D31 -1.04643 0.00000 0.00000 0.00156 0.00156 -1.04487 D32 -3.14082 0.00000 0.00000 0.00153 0.00153 -3.13930 D33 1.04765 0.00002 0.00000 0.00188 0.00188 1.04952 D34 1.04781 0.00000 0.00000 0.00161 0.00161 1.04941 D35 -1.04659 0.00000 0.00000 0.00157 0.00157 -1.04502 D36 -3.14130 0.00002 0.00000 0.00192 0.00192 -3.13938 Item Value Threshold Converged? Maximum Force 0.010220 0.000450 NO RMS Force 0.002265 0.000300 NO Maximum Displacement 0.033592 0.001800 NO RMS Displacement 0.014547 0.001200 NO Predicted change in Energy=-7.151212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233639 -0.502533 1.406256 2 1 0 -0.378343 -1.390485 1.563835 3 1 0 1.290257 -0.745638 1.517017 4 1 0 -0.050029 0.282587 2.106946 5 6 0 -1.461639 0.341814 -0.176418 6 1 0 -1.726508 1.115925 0.543621 7 1 0 -1.613720 0.702091 -1.193703 8 1 0 -2.052154 -0.557203 -0.000609 9 6 0 0.838576 1.234334 -0.239717 10 1 0 1.888310 0.971690 -0.109948 11 1 0 0.658395 1.584404 -1.255962 12 1 0 0.546699 1.997436 0.481542 13 6 0 0.389568 -1.073682 -0.990042 14 1 0 0.217794 -0.695643 -1.997719 15 1 0 1.444007 -1.310211 -0.848567 16 1 0 -0.224452 -1.955165 -0.806134 17 7 0 0.000040 -0.000083 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089867 0.000000 3 H 1.089867 1.789482 0.000000 4 H 1.089885 1.789394 1.789310 0.000000 5 C 2.468146 2.683816 3.409283 2.685126 0.000000 6 H 2.684347 3.023322 3.676111 2.439061 1.089889 7 H 3.409346 3.675465 4.228121 3.676330 1.089862 8 H 2.684605 2.437927 3.675651 3.025812 1.089885 9 C 2.468174 3.409305 2.685222 2.683704 2.468114 10 H 2.685172 3.676838 2.440062 3.024342 3.409300 11 H 3.409271 4.228007 3.676650 3.675016 2.684025 12 H 2.683831 3.674924 3.024821 2.436951 2.684663 13 C 2.468353 2.685580 2.684064 3.409406 2.468316 14 H 3.409484 3.677342 3.675057 4.228113 2.685880 15 H 2.683573 3.024415 2.436877 3.674807 3.409362 16 H 2.686011 2.441167 3.025613 3.677499 2.683894 17 N 1.511506 2.126511 2.126483 2.126438 1.511461 6 7 8 9 10 6 H 0.000000 7 H 1.789490 0.000000 8 H 1.789298 1.789279 0.000000 9 C 2.684641 2.684610 3.409267 0.000000 10 H 3.676257 3.675790 4.228088 1.089845 0.000000 11 H 3.024191 2.438209 3.675523 1.089848 1.789261 12 H 2.438932 3.025191 3.675961 1.089831 1.789396 13 C 3.409439 2.684774 2.684723 2.468103 2.684090 14 H 3.677022 2.440194 3.026595 2.683421 3.022301 15 H 4.228059 3.676707 3.675486 2.685508 2.439270 16 H 3.675541 3.023456 2.437963 3.409364 3.676265 17 N 2.126498 2.126532 2.126472 1.511416 2.126497 11 12 13 14 15 11 H 0.000000 12 H 1.789411 0.000000 13 C 2.684846 3.409108 0.000000 14 H 2.437815 3.675267 1.089877 0.000000 15 H 3.026871 3.676259 1.089863 1.789369 0.000000 16 H 3.675637 4.227983 1.089888 1.789372 1.789279 17 N 2.126360 2.126224 1.511449 2.126499 2.126382 16 17 16 H 0.000000 17 N 2.126630 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864620 -1.147419 -0.469532 2 1 0 -1.061005 -1.021208 -1.534105 3 1 0 -0.330595 -2.080451 -0.290420 4 1 0 -1.798161 -1.131180 0.092683 5 6 0 -0.721670 1.305968 -0.241056 6 1 0 -1.657774 1.293485 0.316986 7 1 0 -0.086412 2.122315 0.102197 8 1 0 -0.918306 1.402082 -1.308738 9 6 0 0.283212 -0.153980 1.476603 10 1 0 0.803888 -1.098417 1.633758 11 1 0 0.905784 0.680235 1.799493 12 1 0 -0.664925 -0.149748 2.013958 13 6 0 1.303055 -0.004580 -0.765970 14 1 0 1.915244 0.825888 -0.414715 15 1 0 1.809411 -0.952327 -0.583813 16 1 0 1.082627 0.109374 -1.827234 17 7 0 0.000052 0.000003 -0.000045 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6131206 4.6126134 4.6124386 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0095199218 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181205190 A.U. after 13 cycles Convg = 0.6083D-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 6 -0.000386783 0.000920724 -0.002525244 2 1 0.000214801 -0.000160174 0.000734249 3 1 -0.000020229 -0.000254474 0.000768278 4 1 0.000152997 -0.000389130 0.000659447 5 6 0.002549449 -0.000606864 0.000318706 6 1 -0.000712670 0.000081085 -0.000216781 7 1 -0.000749993 0.000143151 0.000013142 8 1 -0.000673268 0.000293268 -0.000126877 9 6 -0.001431768 -0.002159166 0.000404330 10 1 0.000315895 0.000673622 -0.000128937 11 1 0.000460444 0.000637365 0.000025362 12 1 0.000447481 0.000562861 -0.000229508 13 6 -0.000727675 0.001960911 0.001789628 14 1 0.000223761 -0.000651490 -0.000408403 15 1 0.000104409 -0.000563182 -0.000577903 16 1 0.000276295 -0.000474056 -0.000558426 17 7 -0.000043144 -0.000014451 0.000058937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002549449 RMS 0.000840789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000867431 RMS 0.000445965 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= -7.45D-04 DEPred=-7.15D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 7.03D-02 DXNew= 5.0454D-01 2.1099D-01 Trust test= 1.04D+00 RLast= 7.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04733 0.04735 0.05880 0.05880 0.05881 Eigenvalues --- 0.05881 0.05881 0.05881 0.05882 0.05882 Eigenvalues --- 0.14272 0.14384 0.14389 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.29448 Eigenvalues --- 0.29456 0.29463 0.30985 0.34707 0.34707 Eigenvalues --- 0.34707 0.34709 0.34709 0.34709 0.34709 Eigenvalues --- 0.34710 0.34711 0.34711 0.34711 0.35107 RFO step: Lambda=-1.07287444D-04 EMin= 2.29994136D-03 Quartic linear search produced a step of 0.05961. Iteration 1 RMS(Cart)= 0.00325467 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05955 0.00011 -0.00012 0.00031 0.00020 2.05975 R2 2.05955 0.00012 -0.00012 0.00033 0.00021 2.05976 R3 2.05958 0.00010 -0.00012 0.00028 0.00017 2.05975 R4 2.85633 -0.00038 -0.00203 -0.00195 -0.00398 2.85235 R5 2.05959 0.00009 -0.00011 0.00024 0.00013 2.05972 R6 2.05954 0.00014 -0.00011 0.00039 0.00027 2.05981 R7 2.05958 0.00010 -0.00011 0.00028 0.00017 2.05975 R8 2.85625 -0.00042 -0.00206 -0.00209 -0.00414 2.85210 R9 2.05951 0.00013 -0.00012 0.00035 0.00023 2.05974 R10 2.05951 0.00011 -0.00012 0.00029 0.00018 2.05969 R11 2.05948 0.00012 -0.00012 0.00034 0.00022 2.05970 R12 2.85616 -0.00036 -0.00206 -0.00187 -0.00393 2.85223 R13 2.05957 0.00012 -0.00011 0.00032 0.00021 2.05978 R14 2.05954 0.00015 -0.00012 0.00042 0.00030 2.05984 R15 2.05959 0.00013 -0.00011 0.00038 0.00027 2.05986 R16 2.85623 -0.00039 -0.00205 -0.00196 -0.00401 2.85222 A1 1.92619 -0.00082 -0.00007 -0.00545 -0.00554 1.92066 A2 1.92603 -0.00080 -0.00009 -0.00535 -0.00546 1.92057 A3 1.89502 0.00082 0.00010 0.00540 0.00548 1.90049 A4 1.92589 -0.00080 -0.00009 -0.00527 -0.00538 1.92051 A5 1.89498 0.00086 0.00009 0.00576 0.00583 1.90081 A6 1.89490 0.00082 0.00008 0.00547 0.00553 1.90043 A7 1.92618 -0.00078 -0.00007 -0.00522 -0.00531 1.92087 A8 1.92584 -0.00075 -0.00009 -0.00492 -0.00502 1.92082 A9 1.89503 0.00079 0.00009 0.00526 0.00534 1.90037 A10 1.92585 -0.00077 -0.00009 -0.00514 -0.00524 1.92061 A11 1.89511 0.00080 0.00009 0.00531 0.00538 1.90048 A12 1.89500 0.00078 0.00008 0.00524 0.00531 1.90031 A13 1.92589 -0.00077 -0.00009 -0.00499 -0.00510 1.92079 A14 1.92613 -0.00076 -0.00007 -0.00503 -0.00511 1.92102 A15 1.89513 0.00079 0.00011 0.00537 0.00546 1.90059 A16 1.92615 -0.00080 -0.00008 -0.00549 -0.00559 1.92056 A17 1.89494 0.00084 0.00008 0.00557 0.00564 1.90058 A18 1.89477 0.00078 0.00006 0.00512 0.00516 1.89993 A19 1.92600 -0.00082 -0.00008 -0.00537 -0.00547 1.92053 A20 1.92597 -0.00081 -0.00010 -0.00553 -0.00564 1.92033 A21 1.89506 0.00084 0.00009 0.00558 0.00565 1.90071 A22 1.92584 -0.00080 -0.00009 -0.00529 -0.00540 1.92044 A23 1.89491 0.00087 0.00008 0.00583 0.00588 1.90080 A24 1.89523 0.00081 0.00012 0.00534 0.00544 1.90067 A25 1.91052 0.00004 -0.00001 0.00024 0.00023 1.91075 A26 1.91060 -0.00002 0.00001 -0.00002 -0.00001 1.91059 A27 1.91077 0.00000 0.00002 0.00002 0.00004 1.91081 A28 1.91057 -0.00001 -0.00002 -0.00014 -0.00016 1.91041 A29 1.91077 -0.00004 0.00000 -0.00040 -0.00040 1.91037 A30 1.91057 0.00004 0.00000 0.00029 0.00029 1.91086 D1 1.04571 0.00000 -0.00017 0.00095 0.00078 1.04649 D2 3.13994 -0.00001 -0.00019 0.00091 0.00073 3.14066 D3 -1.04887 0.00002 -0.00017 0.00128 0.00111 -1.04776 D4 3.14033 -0.00001 -0.00014 0.00088 0.00074 3.14107 D5 -1.04863 -0.00001 -0.00016 0.00084 0.00068 -1.04794 D6 1.04575 0.00002 -0.00015 0.00121 0.00106 1.04681 D7 -1.04867 0.00000 -0.00016 0.00107 0.00091 -1.04775 D8 1.04556 0.00000 -0.00018 0.00103 0.00086 1.04642 D9 3.13994 0.00003 -0.00016 0.00140 0.00124 3.14118 D10 1.04681 0.00001 -0.00002 0.00163 0.00161 1.04842 D11 -1.04743 0.00002 -0.00001 0.00159 0.00158 -1.04585 D12 3.14139 0.00000 0.00000 0.00156 0.00156 -3.14023 D13 3.14150 0.00000 0.00000 0.00149 0.00149 -3.14019 D14 1.04726 0.00001 0.00001 0.00145 0.00146 1.04872 D15 -1.04710 -0.00001 0.00002 0.00142 0.00144 -1.04566 D16 -1.04741 0.00000 -0.00001 0.00144 0.00143 -1.04598 D17 3.14153 0.00001 0.00000 0.00140 0.00140 -3.14026 D18 1.04717 -0.00001 0.00001 0.00137 0.00138 1.04854 D19 1.04832 -0.00001 0.00013 -0.00085 -0.00072 1.04760 D20 -3.14067 0.00001 0.00011 -0.00065 -0.00054 -3.14121 D21 -1.04618 -0.00002 0.00010 -0.00105 -0.00095 -1.04713 D22 -3.14057 0.00001 0.00013 -0.00050 -0.00036 -3.14093 D23 -1.04637 0.00003 0.00011 -0.00030 -0.00018 -1.04655 D24 1.04812 0.00000 0.00010 -0.00069 -0.00059 1.04753 D25 -1.04616 -0.00002 0.00011 -0.00089 -0.00078 -1.04694 D26 1.04803 0.00001 0.00010 -0.00069 -0.00060 1.04744 D27 -3.14067 -0.00002 0.00008 -0.00109 -0.00100 3.14151 D28 -3.13925 -0.00001 0.00010 -0.00269 -0.00259 3.14135 D29 1.04951 -0.00003 0.00009 -0.00275 -0.00265 1.04686 D30 -1.04485 -0.00001 0.00012 -0.00251 -0.00240 -1.04725 D31 -1.04487 0.00000 0.00009 -0.00251 -0.00242 -1.04729 D32 -3.13930 -0.00002 0.00009 -0.00257 -0.00248 3.14140 D33 1.04952 0.00000 0.00011 -0.00234 -0.00223 1.04730 D34 1.04941 0.00001 0.00010 -0.00239 -0.00229 1.04712 D35 -1.04502 -0.00001 0.00009 -0.00245 -0.00235 -1.04737 D36 -3.13938 0.00000 0.00011 -0.00221 -0.00210 -3.14147 Item Value Threshold Converged? Maximum Force 0.000867 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.009787 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-5.579639D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233303 -0.502059 1.404307 2 1 0 -0.376099 -1.390988 1.567009 3 1 0 1.289089 -0.746322 1.521358 4 1 0 -0.049741 0.279100 2.109798 5 6 0 -1.459300 0.341584 -0.176446 6 1 0 -1.729324 1.116847 0.540535 7 1 0 -1.617047 0.701367 -1.193198 8 1 0 -2.054974 -0.554106 -0.000505 9 6 0 0.837595 1.232690 -0.238997 10 1 0 1.888922 0.975751 -0.109680 11 1 0 0.661723 1.587398 -1.254489 12 1 0 0.548889 1.999531 0.479742 13 6 0 0.388682 -1.072130 -0.988767 14 1 0 0.216488 -0.700129 -1.998737 15 1 0 1.443447 -1.311689 -0.853746 16 1 0 -0.221373 -1.957156 -0.807868 17 7 0 0.000160 -0.000051 0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089971 0.000000 3 H 1.089977 1.786206 0.000000 4 H 1.089973 1.786148 1.786118 0.000000 5 C 2.464836 2.686031 3.408771 2.686572 0.000000 6 H 2.686794 3.028878 3.680249 2.446509 1.089957 7 H 3.408674 3.679218 4.232050 3.680291 1.090006 8 H 2.685594 2.444604 3.679099 3.027964 1.089974 9 C 2.464745 3.408577 2.686854 2.685803 2.464489 10 H 2.686476 3.680090 2.446552 3.028171 3.408404 11 H 3.408601 4.231868 3.680375 3.679164 2.685696 12 H 2.685585 3.678773 3.028625 2.444447 2.685552 13 C 2.464939 2.686736 2.686561 3.408686 2.464445 14 H 3.408844 3.680080 3.680174 4.232000 2.685922 15 H 2.686773 3.029372 2.446342 3.680056 3.408517 16 H 2.686588 2.446330 3.028682 3.680092 2.686143 17 N 1.509399 2.128759 2.128995 2.128714 1.509268 6 7 8 9 10 6 H 0.000000 7 H 1.786353 0.000000 8 H 1.786296 1.786200 0.000000 9 C 2.685174 2.686646 3.408294 0.000000 10 H 3.678912 3.679826 4.231630 1.089968 0.000000 11 H 3.026654 2.445731 3.679532 1.089941 1.786258 12 H 2.443989 3.029065 3.678559 1.089946 1.786402 13 C 3.408274 2.685151 2.686348 2.464928 2.686508 14 H 3.679060 2.444368 3.028827 2.686680 3.028886 15 H 4.231817 3.678892 3.679796 2.686789 2.446316 16 H 3.679891 3.027232 2.445910 3.408833 3.680048 17 N 2.128542 2.128662 2.128509 1.509336 2.128769 11 12 13 14 15 11 H 0.000000 12 H 1.786096 0.000000 13 C 2.686679 3.408413 0.000000 14 H 2.446410 3.679880 1.089989 0.000000 15 H 3.029255 3.680027 1.090022 1.786180 0.000000 16 H 3.680107 4.231621 1.090030 1.786059 1.786158 17 N 2.128742 2.128269 1.509329 2.128869 2.128955 16 17 16 H 0.000000 17 N 2.128868 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.096450 -1.014717 -0.215880 2 1 0 -0.719248 -1.810597 -0.858011 3 1 0 -1.394705 -1.423359 0.749576 4 1 0 -1.944667 -0.521891 -0.690950 5 6 0 0.423561 0.573942 -1.329947 6 1 0 -0.435995 1.055342 -1.796233 7 1 0 1.215824 1.303734 -1.163105 8 1 0 0.788036 -0.234903 -1.963169 9 6 0 -0.509245 1.109654 0.887392 10 1 0 -0.812005 0.685398 1.844666 11 1 0 0.288934 1.836730 1.036529 12 1 0 -1.361846 1.585153 0.402671 13 6 0 1.182098 -0.668777 0.658460 14 1 0 1.967593 0.071639 0.809640 15 1 0 0.866526 -1.079647 1.617494 16 1 0 1.541999 -1.467755 0.010177 17 7 0 -0.000033 -0.000065 0.000081 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6187678 4.6182434 4.6173339 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1090029028 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. SCF Done: E(RB3LYP) = -214.181265208 A.U. after 11 cycles Convg = 0.3754D-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 6 -0.000081333 0.000060358 0.000026378 2 1 -0.000033936 -0.000131100 -0.000026564 3 1 0.000110278 -0.000011727 -0.000067341 4 1 -0.000011119 0.000063705 0.000079325 5 6 0.000112930 -0.000016352 0.000021895 6 1 -0.000080033 0.000096977 0.000061852 7 1 -0.000084945 0.000032972 -0.000080694 8 1 -0.000120510 -0.000103127 -0.000014118 9 6 -0.000120206 -0.000153807 0.000063235 10 1 0.000156529 0.000003024 -0.000002489 11 1 0.000026362 0.000092320 -0.000174840 12 1 0.000017499 0.000156164 0.000086138 13 6 0.000019107 -0.000037159 0.000060594 14 1 -0.000009413 0.000082628 -0.000090655 15 1 0.000102878 0.000003839 0.000035466 16 1 -0.000066102 -0.000035952 0.000082177 17 7 0.000062014 -0.000102763 -0.000060360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174840 RMS 0.000080684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000187215 RMS 0.000066389 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.00D-05 DEPred=-5.58D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 2.93D-02 DXNew= 5.0454D-01 8.7870D-02 Trust test= 1.08D+00 RLast= 2.93D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04731 Eigenvalues --- 0.04733 0.04737 0.05816 0.05820 0.05821 Eigenvalues --- 0.05822 0.05823 0.05824 0.05825 0.05828 Eigenvalues --- 0.13728 0.14384 0.14431 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16569 0.29448 Eigenvalues --- 0.29463 0.29507 0.30867 0.34707 0.34707 Eigenvalues --- 0.34707 0.34709 0.34709 0.34709 0.34710 Eigenvalues --- 0.34711 0.34711 0.34711 0.34726 0.35317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.48278036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00259 -0.00259 Iteration 1 RMS(Cart)= 0.00143173 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05975 0.00012 0.00000 0.00035 0.00035 2.06010 R2 2.05976 0.00010 0.00000 0.00029 0.00029 2.06005 R3 2.05975 0.00010 0.00000 0.00028 0.00028 2.06003 R4 2.85235 0.00001 -0.00001 -0.00006 -0.00007 2.85228 R5 2.05972 0.00013 0.00000 0.00037 0.00037 2.06009 R6 2.05981 0.00010 0.00000 0.00028 0.00028 2.06009 R7 2.05975 0.00015 0.00000 0.00041 0.00041 2.06017 R8 2.85210 0.00017 -0.00001 0.00047 0.00046 2.85256 R9 2.05974 0.00015 0.00000 0.00043 0.00043 2.06018 R10 2.05969 0.00019 0.00000 0.00053 0.00053 2.06022 R11 2.05970 0.00016 0.00000 0.00046 0.00046 2.06016 R12 2.85223 0.00013 -0.00001 0.00033 0.00032 2.85255 R13 2.05978 0.00011 0.00000 0.00032 0.00032 2.06010 R14 2.05984 0.00010 0.00000 0.00029 0.00029 2.06013 R15 2.05986 0.00008 0.00000 0.00023 0.00023 2.06009 R16 2.85222 -0.00005 -0.00001 -0.00029 -0.00030 2.85191 A1 1.92066 0.00004 -0.00001 -0.00018 -0.00019 1.92046 A2 1.92057 0.00002 -0.00001 0.00047 0.00045 1.92102 A3 1.90049 -0.00003 0.00001 -0.00017 -0.00015 1.90034 A4 1.92051 0.00003 -0.00001 0.00017 0.00016 1.92067 A5 1.90081 -0.00013 0.00002 -0.00094 -0.00093 1.89988 A6 1.90043 0.00007 0.00001 0.00064 0.00065 1.90108 A7 1.92087 -0.00006 -0.00001 -0.00042 -0.00043 1.92044 A8 1.92082 -0.00004 -0.00001 -0.00021 -0.00022 1.92060 A9 1.90037 0.00005 0.00001 0.00040 0.00042 1.90079 A10 1.92061 -0.00007 -0.00001 -0.00057 -0.00058 1.92002 A11 1.90048 0.00008 0.00001 0.00047 0.00049 1.90097 A12 1.90031 0.00005 0.00001 0.00035 0.00036 1.90067 A13 1.92079 -0.00006 -0.00001 -0.00059 -0.00061 1.92018 A14 1.92102 -0.00006 -0.00001 -0.00044 -0.00045 1.92057 A15 1.90059 0.00002 0.00001 0.00008 0.00009 1.90068 A16 1.92056 -0.00006 -0.00001 -0.00020 -0.00022 1.92034 A17 1.90058 0.00007 0.00001 0.00046 0.00047 1.90105 A18 1.89993 0.00010 0.00001 0.00073 0.00074 1.90067 A19 1.92053 0.00003 -0.00001 0.00017 0.00015 1.92069 A20 1.92033 0.00007 -0.00001 0.00048 0.00046 1.92079 A21 1.90071 -0.00004 0.00001 -0.00015 -0.00014 1.90057 A22 1.92044 0.00005 -0.00001 0.00023 0.00021 1.92066 A23 1.90080 -0.00003 0.00002 -0.00016 -0.00015 1.90065 A24 1.90067 -0.00010 0.00001 -0.00057 -0.00056 1.90011 A25 1.91075 0.00001 0.00000 0.00015 0.00015 1.91090 A26 1.91059 0.00002 0.00000 0.00007 0.00007 1.91065 A27 1.91081 -0.00005 0.00000 -0.00078 -0.00078 1.91003 A28 1.91041 0.00001 0.00000 0.00048 0.00047 1.91089 A29 1.91037 0.00002 0.00000 0.00021 0.00021 1.91058 A30 1.91086 0.00000 0.00000 -0.00012 -0.00012 1.91074 D1 1.04649 0.00003 0.00000 0.00324 0.00324 1.04973 D2 3.14066 0.00006 0.00000 0.00395 0.00395 -3.13857 D3 -1.04776 0.00003 0.00000 0.00337 0.00337 -1.04440 D4 3.14107 -0.00002 0.00000 0.00236 0.00237 -3.13975 D5 -1.04794 0.00001 0.00000 0.00308 0.00308 -1.04487 D6 1.04681 -0.00002 0.00000 0.00249 0.00249 1.04931 D7 -1.04775 -0.00002 0.00000 0.00239 0.00239 -1.04536 D8 1.04642 0.00001 0.00000 0.00311 0.00311 1.04953 D9 3.14118 -0.00002 0.00000 0.00252 0.00252 -3.13949 D10 1.04842 0.00003 0.00000 -0.00090 -0.00089 1.04753 D11 -1.04585 -0.00001 0.00000 -0.00136 -0.00136 -1.04721 D12 -3.14023 -0.00002 0.00000 -0.00163 -0.00163 3.14132 D13 -3.14019 0.00003 0.00000 -0.00089 -0.00088 -3.14108 D14 1.04872 0.00000 0.00000 -0.00135 -0.00135 1.04737 D15 -1.04566 -0.00002 0.00000 -0.00162 -0.00162 -1.04728 D16 -1.04598 0.00001 0.00000 -0.00109 -0.00108 -1.04707 D17 -3.14026 -0.00002 0.00000 -0.00155 -0.00155 3.14138 D18 1.04854 -0.00003 0.00000 -0.00183 -0.00182 1.04672 D19 1.04760 -0.00002 0.00000 -0.00016 -0.00017 1.04743 D20 -3.14121 0.00001 0.00000 0.00035 0.00035 -3.14086 D21 -1.04713 0.00004 0.00000 0.00083 0.00083 -1.04630 D22 -3.14093 -0.00004 0.00000 -0.00057 -0.00057 -3.14150 D23 -1.04655 -0.00002 0.00000 -0.00005 -0.00005 -1.04660 D24 1.04753 0.00001 0.00000 0.00043 0.00042 1.04795 D25 -1.04694 -0.00002 0.00000 -0.00011 -0.00011 -1.04706 D26 1.04744 0.00001 0.00000 0.00040 0.00040 1.04784 D27 3.14151 0.00004 0.00000 0.00088 0.00088 -3.14079 D28 3.14135 0.00001 -0.00001 0.00052 0.00051 -3.14132 D29 1.04686 0.00001 -0.00001 0.00069 0.00068 1.04754 D30 -1.04725 -0.00001 -0.00001 0.00005 0.00004 -1.04721 D31 -1.04729 0.00001 -0.00001 0.00054 0.00053 -1.04676 D32 3.14140 0.00001 -0.00001 0.00070 0.00070 -3.14108 D33 1.04730 -0.00001 -0.00001 0.00007 0.00006 1.04736 D34 1.04712 0.00000 -0.00001 0.00037 0.00037 1.04749 D35 -1.04737 0.00000 -0.00001 0.00054 0.00053 -1.04683 D36 -3.14147 -0.00002 -0.00001 -0.00010 -0.00010 -3.14158 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004843 0.001800 NO RMS Displacement 0.001432 0.001200 NO Predicted change in Energy=-9.553238D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233295 -0.502101 1.404103 2 1 0 -0.373651 -1.393180 1.565461 3 1 0 1.289881 -0.743759 1.520760 4 1 0 -0.051892 0.277661 2.110506 5 6 0 -1.459795 0.341830 -0.176439 6 1 0 -1.730566 1.116428 0.541277 7 1 0 -1.617930 0.702770 -1.192880 8 1 0 -2.055801 -0.554160 -0.001796 9 6 0 0.838014 1.232623 -0.239316 10 1 0 1.889491 0.975183 -0.110274 11 1 0 0.662641 1.587635 -1.255090 12 1 0 0.550421 2.000287 0.479359 13 6 0 0.388500 -1.072301 -0.988081 14 1 0 0.216829 -0.700453 -1.998382 15 1 0 1.443273 -1.312098 -0.852321 16 1 0 -0.222185 -1.956912 -0.806546 17 7 0 -0.000085 0.000185 0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090157 0.000000 3 H 1.090129 1.786361 0.000000 4 H 1.090122 1.786705 1.786464 0.000000 5 C 2.465134 2.687784 3.408769 2.686340 0.000000 6 H 2.687165 3.031222 3.680052 2.446212 1.090154 7 H 3.409263 3.680990 4.232216 3.680428 1.090155 8 H 2.686862 2.447423 3.680722 3.028102 1.090193 9 C 2.464910 3.408840 2.684797 2.688037 2.465237 10 H 2.686763 3.679544 2.444292 3.031067 3.409286 11 H 3.409200 4.232572 3.678881 3.681551 2.687053 12 H 2.686572 3.680916 3.026731 2.447623 2.687289 13 C 2.464095 2.684104 2.686022 3.408458 2.464696 14 H 3.408302 3.678249 3.679358 4.232243 2.686429 15 H 2.685441 3.025468 2.445005 3.679836 3.408827 16 H 2.685313 2.442775 3.028933 3.678520 2.685689 17 N 1.509363 2.128753 2.128399 2.129268 1.509509 6 7 8 9 10 6 H 0.000000 7 H 1.786365 0.000000 8 H 1.786497 1.786137 0.000000 9 C 2.687085 2.687320 3.409278 0.000000 10 H 3.680935 3.680794 4.232728 1.090198 0.000000 11 H 3.029259 2.447011 3.680755 1.090223 1.786298 12 H 2.447027 3.030129 3.680911 1.090188 1.786508 13 C 3.408799 2.686742 2.686231 2.464830 2.686207 14 H 3.680119 2.446265 3.028631 2.686441 3.028284 15 H 4.232388 3.680576 3.679862 2.686581 2.445690 16 H 3.679301 3.028410 2.444889 3.408652 3.679830 17 N 2.129205 2.129340 2.129148 1.509503 2.129151 11 12 13 14 15 11 H 0.000000 12 H 1.786390 0.000000 13 C 2.687323 3.408870 0.000000 14 H 2.446748 3.680282 1.090160 0.000000 15 H 3.029861 3.680006 1.090174 1.786541 0.000000 16 H 3.680750 4.232008 1.090151 1.786588 1.786514 17 N 2.129444 2.129136 1.509168 2.128755 2.128819 16 17 16 H 0.000000 17 N 2.128408 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.430142 -0.958439 -1.083656 2 1 0 0.261200 -1.801096 -1.104079 3 1 0 -1.439030 -1.308327 -0.864325 4 1 0 -0.414895 -0.438816 -2.041844 5 6 0 1.395747 0.495963 -0.291361 6 1 0 1.395568 1.005817 -1.254940 7 1 0 1.697125 1.186544 0.496488 8 1 0 2.074593 -0.356606 -0.319900 9 6 0 -0.951571 1.171130 0.042765 10 1 0 -1.955580 0.802693 0.254307 11 1 0 -0.632739 1.857289 0.827697 12 1 0 -0.934602 1.675487 -0.923592 13 6 0 -0.014059 -0.708725 1.332184 14 1 0 0.297520 -0.008870 2.107793 15 1 0 -1.025302 -1.063092 1.532911 16 1 0 0.675872 -1.551737 1.290293 17 7 0 0.000060 0.000163 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184133 4.6180652 4.6160699 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0915268086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. SCF Done: E(RB3LYP) = -214.181275676 A.U. after 11 cycles Convg = 0.2799D-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 6 0.000041814 -0.000021255 -0.000079212 2 1 -0.000042889 0.000003608 0.000089620 3 1 0.000024695 -0.000016023 0.000058368 4 1 -0.000035620 0.000021126 0.000013426 5 6 -0.000014976 -0.000019998 -0.000015743 6 1 0.000005183 -0.000027432 0.000018703 7 1 0.000081813 0.000036283 -0.000017177 8 1 0.000036243 0.000003346 0.000054199 9 6 0.000022901 0.000077303 -0.000036155 10 1 -0.000021310 0.000005258 0.000042188 11 1 -0.000049160 -0.000119143 0.000022976 12 1 -0.000011198 -0.000050569 0.000021117 13 6 -0.000023639 -0.000108730 -0.000071513 14 1 0.000026025 0.000028076 -0.000004416 15 1 -0.000004644 0.000000572 -0.000003667 16 1 0.000008517 -0.000012160 -0.000074752 17 7 -0.000043755 0.000199738 -0.000017962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199738 RMS 0.000051714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000168220 RMS 0.000049455 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-9.55D-07 R= 1.10D+01 SS= 1.41D+00 RLast= 1.05D-02 DXNew= 5.0454D-01 3.1438D-02 Trust test= 1.10D+01 RLast= 1.05D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00196 0.00230 0.00230 0.00273 0.04725 Eigenvalues --- 0.04733 0.05031 0.05698 0.05819 0.05819 Eigenvalues --- 0.05820 0.05821 0.05823 0.05825 0.06416 Eigenvalues --- 0.13425 0.14412 0.14515 0.15624 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.20984 0.29376 Eigenvalues --- 0.29463 0.30501 0.31238 0.34011 0.34707 Eigenvalues --- 0.34707 0.34709 0.34709 0.34709 0.34710 Eigenvalues --- 0.34710 0.34711 0.34711 0.34729 0.39651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.81200081D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62760 0.37377 -0.00137 Iteration 1 RMS(Cart)= 0.00170594 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06010 0.00003 -0.00013 0.00032 0.00019 2.06029 R2 2.06005 0.00004 -0.00011 0.00028 0.00018 2.06022 R3 2.06003 0.00003 -0.00010 0.00027 0.00017 2.06020 R4 2.85228 0.00008 0.00002 0.00012 0.00014 2.85243 R5 2.06009 -0.00001 -0.00014 0.00027 0.00013 2.06022 R6 2.06009 0.00001 -0.00010 0.00024 0.00013 2.06023 R7 2.06017 -0.00001 -0.00015 0.00029 0.00014 2.06030 R8 2.85256 -0.00011 -0.00018 0.00012 -0.00005 2.85250 R9 2.06018 -0.00002 -0.00016 0.00029 0.00013 2.06031 R10 2.06022 -0.00005 -0.00020 0.00032 0.00012 2.06034 R11 2.06016 -0.00002 -0.00017 0.00031 0.00014 2.06030 R12 2.85255 -0.00011 -0.00012 0.00002 -0.00011 2.85244 R13 2.06010 0.00001 -0.00012 0.00026 0.00014 2.06025 R14 2.06013 -0.00001 -0.00011 0.00021 0.00010 2.06023 R15 2.06009 -0.00001 -0.00009 0.00016 0.00008 2.06017 R16 2.85191 0.00017 0.00011 0.00013 0.00024 2.85215 A1 1.92046 -0.00004 0.00006 -0.00010 -0.00003 1.92043 A2 1.92102 -0.00005 -0.00018 -0.00006 -0.00024 1.92079 A3 1.90034 0.00010 0.00006 0.00031 0.00037 1.90071 A4 1.92067 -0.00002 -0.00007 -0.00001 -0.00007 1.92060 A5 1.89988 0.00008 0.00035 -0.00030 0.00005 1.89994 A6 1.90108 -0.00006 -0.00023 0.00016 -0.00007 1.90101 A7 1.92044 0.00004 0.00015 -0.00019 -0.00004 1.92040 A8 1.92060 0.00000 0.00008 -0.00028 -0.00020 1.92040 A9 1.90079 0.00000 -0.00015 0.00025 0.00010 1.90089 A10 1.92002 0.00009 0.00021 0.00001 0.00022 1.92024 A11 1.90097 -0.00009 -0.00017 0.00008 -0.00009 1.90088 A12 1.90067 -0.00004 -0.00013 0.00014 0.00001 1.90068 A13 1.92018 0.00007 0.00022 -0.00019 0.00003 1.92021 A14 1.92057 0.00001 0.00016 -0.00030 -0.00014 1.92043 A15 1.90068 0.00003 -0.00003 0.00018 0.00016 1.90083 A16 1.92034 0.00010 0.00007 0.00018 0.00026 1.92060 A17 1.90105 -0.00017 -0.00017 -0.00028 -0.00045 1.90060 A18 1.90067 -0.00004 -0.00027 0.00041 0.00014 1.90080 A19 1.92069 0.00000 -0.00006 -0.00006 -0.00013 1.92056 A20 1.92079 -0.00003 -0.00018 0.00024 0.00006 1.92086 A21 1.90057 -0.00004 0.00006 -0.00033 -0.00027 1.90031 A22 1.92066 -0.00002 -0.00009 0.00019 0.00010 1.92076 A23 1.90065 -0.00001 0.00006 -0.00013 -0.00006 1.90058 A24 1.90011 0.00011 0.00022 0.00007 0.00029 1.90040 A25 1.91090 -0.00003 -0.00006 -0.00004 -0.00010 1.91081 A26 1.91065 0.00000 -0.00002 0.00004 0.00002 1.91067 A27 1.91003 0.00007 0.00029 -0.00001 0.00028 1.91031 A28 1.91089 0.00001 -0.00018 0.00010 -0.00008 1.91081 A29 1.91058 -0.00001 -0.00008 0.00011 0.00003 1.91062 A30 1.91074 -0.00003 0.00004 -0.00020 -0.00016 1.91059 D1 1.04973 -0.00003 -0.00121 0.00050 -0.00071 1.04903 D2 -3.13857 -0.00004 -0.00147 0.00062 -0.00085 -3.13942 D3 -1.04440 -0.00004 -0.00125 0.00039 -0.00086 -1.04526 D4 -3.13975 0.00002 -0.00088 0.00038 -0.00050 -3.14025 D5 -1.04487 0.00001 -0.00115 0.00050 -0.00064 -1.04551 D6 1.04931 0.00001 -0.00093 0.00028 -0.00065 1.04865 D7 -1.04536 0.00001 -0.00089 0.00029 -0.00060 -1.04595 D8 1.04953 0.00000 -0.00116 0.00041 -0.00074 1.04879 D9 -3.13949 0.00000 -0.00094 0.00019 -0.00075 -3.14024 D10 1.04753 -0.00004 0.00033 -0.00207 -0.00174 1.04579 D11 -1.04721 -0.00002 0.00051 -0.00216 -0.00165 -1.04886 D12 3.14132 0.00002 0.00061 -0.00204 -0.00143 3.13989 D13 -3.14108 -0.00004 0.00033 -0.00211 -0.00178 3.14033 D14 1.04737 -0.00002 0.00050 -0.00220 -0.00170 1.04567 D15 -1.04728 0.00002 0.00061 -0.00208 -0.00148 -1.04876 D16 -1.04707 -0.00001 0.00041 -0.00197 -0.00156 -1.04863 D17 3.14138 0.00001 0.00058 -0.00205 -0.00148 3.13990 D18 1.04672 0.00005 0.00068 -0.00194 -0.00126 1.04547 D19 1.04743 0.00003 0.00006 -0.00213 -0.00207 1.04537 D20 -3.14086 -0.00001 -0.00013 -0.00209 -0.00222 3.14011 D21 -1.04630 -0.00004 -0.00031 -0.00201 -0.00232 -1.04862 D22 -3.14150 0.00003 0.00021 -0.00241 -0.00220 3.13948 D23 -1.04660 -0.00001 0.00002 -0.00238 -0.00236 -1.04896 D24 1.04795 -0.00004 -0.00016 -0.00230 -0.00246 1.04549 D25 -1.04706 0.00002 0.00004 -0.00212 -0.00208 -1.04913 D26 1.04784 -0.00002 -0.00015 -0.00208 -0.00223 1.04561 D27 -3.14079 -0.00004 -0.00033 -0.00201 -0.00233 3.14006 D28 -3.14132 0.00002 -0.00020 0.00409 0.00390 -3.13742 D29 1.04754 0.00002 -0.00026 0.00408 0.00382 1.05136 D30 -1.04721 0.00004 -0.00002 0.00402 0.00400 -1.04321 D31 -1.04676 -0.00001 -0.00020 0.00375 0.00355 -1.04321 D32 -3.14108 -0.00001 -0.00026 0.00374 0.00348 -3.13761 D33 1.04736 0.00000 -0.00003 0.00367 0.00365 1.05101 D34 1.04749 0.00002 -0.00014 0.00395 0.00381 1.05130 D35 -1.04683 0.00002 -0.00020 0.00394 0.00373 -1.04310 D36 -3.14158 0.00003 0.00004 0.00387 0.00391 -3.13767 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.005930 0.001800 NO RMS Displacement 0.001706 0.001200 NO Predicted change in Energy=-5.869288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233765 -0.501921 1.404242 2 1 0 -0.373528 -1.392705 1.566594 3 1 0 1.290392 -0.743994 1.520544 4 1 0 -0.050738 0.278300 2.110550 5 6 0 -1.459864 0.341540 -0.175903 6 1 0 -1.730994 1.115033 0.542973 7 1 0 -1.618005 0.704002 -1.191877 8 1 0 -2.055661 -0.554902 -0.002418 9 6 0 0.837664 1.232608 -0.239731 10 1 0 1.889207 0.976058 -0.108870 11 1 0 0.663332 1.585730 -1.256409 12 1 0 0.548705 2.001230 0.477483 13 6 0 0.388422 -1.072332 -0.988350 14 1 0 0.219967 -0.698712 -1.998619 15 1 0 1.442442 -1.314462 -0.850476 16 1 0 -0.224587 -1.955919 -0.809425 17 7 0 -0.000078 0.000085 0.000065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090256 0.000000 3 H 1.090222 1.786498 0.000000 4 H 1.090210 1.786712 1.786567 0.000000 5 C 2.465090 2.687755 3.408845 2.686541 0.000000 6 H 2.686374 3.029730 3.679728 2.445543 1.090223 7 H 3.409272 3.681584 4.232339 3.680159 1.090224 8 H 2.687559 2.448118 3.681200 3.029616 1.090266 9 C 2.464941 3.409115 2.685235 2.687710 2.465098 10 H 2.685967 3.679427 2.443798 3.029204 3.409308 11 H 3.409088 4.232670 3.678626 3.681804 2.687650 12 H 2.687719 3.681775 3.028916 2.448414 2.686230 13 C 2.464505 2.685320 2.686244 3.408849 2.464805 14 H 3.408575 3.680300 3.678637 4.232388 2.688169 15 H 2.684190 3.024251 2.443417 3.678879 3.408925 16 H 2.687846 2.446396 3.031943 3.680789 2.684320 17 N 1.509439 2.129164 2.128573 2.129347 1.509480 6 7 8 9 10 6 H 0.000000 7 H 1.786453 0.000000 8 H 1.786488 1.786391 0.000000 9 C 2.687834 2.686320 3.409228 0.000000 10 H 3.681041 3.680686 4.232866 1.090268 0.000000 11 H 3.031852 2.446652 3.680723 1.090285 1.786425 12 H 2.446766 3.027242 3.680602 1.090262 1.786541 13 C 3.409023 2.687477 2.685766 2.464751 2.687330 14 H 3.681795 2.448792 3.030509 2.684257 3.026940 15 H 4.232592 3.681995 3.678703 2.688184 2.448686 16 H 3.678177 3.027055 2.442732 3.408758 3.681765 17 N 2.129303 2.129298 2.129187 1.509446 2.129269 11 12 13 14 15 11 H 0.000000 12 H 1.786661 0.000000 13 C 2.685652 3.408979 0.000000 14 H 2.442565 3.678156 1.090235 0.000000 15 H 3.030331 3.681854 1.090227 1.786568 0.000000 16 H 3.678515 4.232391 1.090193 1.786723 1.786655 17 N 2.129110 2.129242 1.509295 2.128726 2.128923 16 17 16 H 0.000000 17 N 2.128762 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530219 -1.081655 -0.909513 2 1 0 0.020542 -2.003397 -0.720534 3 1 0 -1.589780 -1.230082 -0.700027 4 1 0 -0.394179 -0.770610 -1.945516 5 6 0 1.467212 0.218541 -0.279891 6 1 0 1.587460 0.519217 -1.320909 7 1 0 1.840087 1.001779 0.380481 8 1 0 2.004329 -0.712163 -0.095567 9 6 0 -0.756302 1.282376 -0.249080 10 1 0 -1.814111 1.113814 -0.045827 11 1 0 -0.367542 2.056002 0.413559 12 1 0 -0.618324 1.577608 -1.289499 13 6 0 -0.180702 -0.419355 1.438460 14 1 0 0.201151 0.369732 2.086643 15 1 0 -1.242279 -0.578421 1.629108 16 1 0 0.372208 -1.343375 1.608749 17 7 0 0.000071 0.000065 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178518 4.6174855 4.6164611 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0844275901 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. SCF Done: E(RB3LYP) = -214.181275563 A.U. after 10 cycles Convg = 0.1639D-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 6 0.000084638 -0.000069169 0.000044286 2 1 -0.000016730 0.000070802 -0.000008353 3 1 -0.000033993 0.000018584 0.000021864 4 1 -0.000033114 0.000000509 -0.000057618 5 6 -0.000036742 -0.000038146 -0.000032389 6 1 0.000029094 -0.000037713 0.000002759 7 1 0.000062372 -0.000003669 0.000006494 8 1 0.000062294 0.000065676 0.000046845 9 6 0.000080769 0.000072815 -0.000048769 10 1 -0.000088590 -0.000010695 0.000014635 11 1 -0.000005717 -0.000027292 0.000067373 12 1 -0.000004993 -0.000073922 -0.000039684 13 6 0.000046949 -0.000022610 -0.000120683 14 1 -0.000023481 -0.000041975 0.000040676 15 1 -0.000050528 -0.000000297 0.000007333 16 1 0.000032485 -0.000012771 -0.000017083 17 7 -0.000104713 0.000109872 0.000072314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120683 RMS 0.000051359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119063 RMS 0.000036499 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.13D-07 DEPred=-5.87D-07 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.42D-02 DXMaxT set to 1.50D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00210 0.00230 0.00241 0.00429 0.04721 Eigenvalues --- 0.04764 0.04990 0.05671 0.05819 0.05820 Eigenvalues --- 0.05820 0.05824 0.05824 0.06093 0.06376 Eigenvalues --- 0.13793 0.14418 0.14546 0.15580 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17769 0.19805 0.28816 Eigenvalues --- 0.29484 0.30272 0.31122 0.34272 0.34707 Eigenvalues --- 0.34707 0.34709 0.34709 0.34709 0.34710 Eigenvalues --- 0.34711 0.34711 0.34726 0.35063 0.41582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.97341724D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.54296 0.13063 0.31796 0.00846 Iteration 1 RMS(Cart)= 0.00096815 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06029 -0.00005 -0.00020 0.00010 -0.00010 2.06018 R2 2.06022 -0.00003 -0.00018 0.00010 -0.00008 2.06015 R3 2.06020 -0.00003 -0.00017 0.00010 -0.00007 2.06013 R4 2.85243 -0.00001 -0.00001 0.00004 0.00003 2.85245 R5 2.06022 -0.00003 -0.00018 0.00011 -0.00007 2.06015 R6 2.06023 -0.00002 -0.00015 0.00011 -0.00005 2.06018 R7 2.06030 -0.00008 -0.00020 0.00005 -0.00015 2.06016 R8 2.85250 -0.00012 -0.00009 -0.00008 -0.00017 2.85234 R9 2.06031 -0.00008 -0.00020 0.00005 -0.00015 2.06016 R10 2.06034 -0.00007 -0.00023 0.00009 -0.00014 2.06020 R11 2.06030 -0.00007 -0.00021 0.00008 -0.00014 2.06016 R12 2.85244 -0.00004 -0.00002 0.00000 -0.00002 2.85242 R13 2.06025 -0.00004 -0.00017 0.00008 -0.00009 2.06015 R14 2.06023 -0.00005 -0.00014 0.00005 -0.00009 2.06014 R15 2.06017 -0.00001 -0.00011 0.00008 -0.00003 2.06013 R16 2.85215 0.00012 0.00002 0.00022 0.00024 2.85240 A1 1.92043 0.00002 0.00013 0.00011 0.00024 1.92067 A2 1.92079 0.00002 0.00001 -0.00010 -0.00009 1.92069 A3 1.90071 -0.00003 -0.00017 0.00001 -0.00016 1.90055 A4 1.92060 0.00002 0.00003 0.00009 0.00012 1.92072 A5 1.89994 0.00006 0.00023 0.00004 0.00027 1.90021 A6 1.90101 -0.00008 -0.00023 -0.00016 -0.00038 1.90063 A7 1.92040 0.00005 0.00021 0.00000 0.00021 1.92061 A8 1.92040 0.00001 0.00021 -0.00024 -0.00003 1.92037 A9 1.90089 -0.00003 -0.00023 0.00003 -0.00020 1.90069 A10 1.92024 0.00006 0.00013 0.00018 0.00032 1.92056 A11 1.90088 -0.00006 -0.00016 -0.00002 -0.00019 1.90069 A12 1.90068 -0.00002 -0.00017 0.00005 -0.00012 1.90057 A13 1.92021 0.00003 0.00023 -0.00001 0.00022 1.92043 A14 1.92043 0.00003 0.00025 -0.00015 0.00010 1.92053 A15 1.90083 -0.00004 -0.00015 -0.00001 -0.00016 1.90068 A16 1.92060 0.00002 0.00000 0.00005 0.00005 1.92065 A17 1.90060 0.00000 0.00000 0.00004 0.00004 1.90064 A18 1.90080 -0.00005 -0.00035 0.00009 -0.00026 1.90055 A19 1.92056 0.00001 0.00005 0.00005 0.00011 1.92067 A20 1.92086 -0.00003 -0.00013 0.00002 -0.00011 1.92075 A21 1.90031 0.00001 0.00012 -0.00006 0.00006 1.90036 A22 1.92076 -0.00003 -0.00007 -0.00004 -0.00011 1.92065 A23 1.90058 -0.00001 0.00003 -0.00007 -0.00004 1.90054 A24 1.90040 0.00005 0.00000 0.00010 0.00010 1.90050 A25 1.91081 -0.00002 -0.00001 -0.00012 -0.00013 1.91068 A26 1.91067 -0.00001 -0.00003 -0.00002 -0.00005 1.91062 A27 1.91031 0.00003 0.00013 0.00008 0.00020 1.91051 A28 1.91081 0.00001 -0.00012 0.00005 -0.00007 1.91074 A29 1.91062 0.00000 -0.00008 0.00010 0.00001 1.91063 A30 1.91059 -0.00001 0.00011 -0.00007 0.00004 1.91062 D1 1.04903 -0.00002 -0.00074 0.00058 -0.00016 1.04887 D2 -3.13942 -0.00003 -0.00091 0.00055 -0.00035 -3.13977 D3 -1.04526 -0.00003 -0.00072 0.00050 -0.00022 -1.04547 D4 -3.14025 0.00002 -0.00055 0.00075 0.00020 -3.14005 D5 -1.04551 0.00001 -0.00072 0.00072 0.00000 -1.04551 D6 1.04865 0.00001 -0.00053 0.00066 0.00014 1.04879 D7 -1.04595 0.00002 -0.00052 0.00079 0.00028 -1.04568 D8 1.04879 0.00001 -0.00068 0.00076 0.00008 1.04887 D9 -3.14024 0.00002 -0.00049 0.00071 0.00022 -3.14002 D10 1.04579 -0.00002 0.00107 -0.00014 0.00093 1.04672 D11 -1.04886 0.00000 0.00118 -0.00007 0.00112 -1.04774 D12 3.13989 0.00001 0.00117 -0.00007 0.00111 3.14099 D13 3.14033 -0.00002 0.00109 -0.00014 0.00095 3.14128 D14 1.04567 0.00000 0.00120 -0.00006 0.00114 1.04681 D15 -1.04876 0.00001 0.00119 -0.00006 0.00113 -1.04763 D16 -1.04863 0.00001 0.00106 0.00010 0.00116 -1.04747 D17 3.13990 0.00002 0.00117 0.00018 0.00134 3.14124 D18 1.04547 0.00003 0.00116 0.00017 0.00133 1.04680 D19 1.04537 0.00001 0.00100 -0.00095 0.00005 1.04542 D20 3.14011 -0.00002 0.00091 -0.00109 -0.00019 3.13992 D21 -1.04862 -0.00002 0.00080 -0.00099 -0.00019 -1.04881 D22 3.13948 0.00003 0.00119 -0.00095 0.00024 3.13973 D23 -1.04896 0.00000 0.00110 -0.00109 0.00001 -1.04895 D24 1.04549 0.00000 0.00099 -0.00099 0.00000 1.04550 D25 -1.04913 0.00002 0.00099 -0.00082 0.00017 -1.04896 D26 1.04561 -0.00001 0.00089 -0.00096 -0.00006 1.04554 D27 3.14006 -0.00001 0.00079 -0.00085 -0.00006 3.14000 D28 -3.13742 -0.00002 -0.00193 -0.00049 -0.00242 -3.13985 D29 1.05136 -0.00001 -0.00195 -0.00045 -0.00239 1.04897 D30 -1.04321 -0.00001 -0.00182 -0.00052 -0.00234 -1.04555 D31 -1.04321 -0.00001 -0.00178 -0.00051 -0.00229 -1.04549 D32 -3.13761 0.00000 -0.00180 -0.00046 -0.00226 -3.13986 D33 1.05101 0.00000 -0.00167 -0.00054 -0.00220 1.04880 D34 1.05130 -0.00002 -0.00184 -0.00054 -0.00239 1.04892 D35 -1.04310 -0.00001 -0.00186 -0.00050 -0.00236 -1.04546 D36 -3.13767 -0.00001 -0.00173 -0.00057 -0.00230 -3.13998 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003996 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-2.027996D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233516 -0.502039 1.404236 2 1 0 -0.374118 -1.392563 1.566369 3 1 0 1.290030 -0.744187 1.521032 4 1 0 -0.051313 0.278344 2.110174 5 6 0 -1.459670 0.341683 -0.175970 6 1 0 -1.730262 1.115838 0.542338 7 1 0 -1.617709 0.703251 -1.192250 8 1 0 -2.055529 -0.554407 -0.001364 9 6 0 0.837792 1.232551 -0.239471 10 1 0 1.889180 0.975815 -0.108395 11 1 0 0.663569 1.585913 -1.256007 12 1 0 0.548622 2.000830 0.477912 13 6 0 0.388462 -1.072321 -0.988670 14 1 0 0.217853 -0.699436 -1.998797 15 1 0 1.442976 -1.312918 -0.852284 16 1 0 -0.222934 -1.956748 -0.808496 17 7 0 -0.000025 0.000030 0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090202 0.000000 3 H 1.090182 1.786571 0.000000 4 H 1.090171 1.786577 1.786577 0.000000 5 C 2.464913 2.687337 3.408780 2.685877 0.000000 6 H 2.686414 3.029826 3.679633 2.445072 1.090185 7 H 3.409032 3.680888 4.232248 3.679693 1.090198 8 H 2.686667 2.446924 3.680553 3.028027 1.090189 9 C 2.464898 3.408960 2.685402 2.687349 2.464957 10 H 2.685764 3.679208 2.443854 3.028866 3.409030 11 H 3.409014 4.232484 3.678827 3.681299 2.687514 12 H 2.687326 3.681210 3.028681 2.447684 2.685809 13 C 2.464798 2.685574 2.686839 3.408890 2.464849 14 H 3.408789 3.679845 3.679778 4.232274 2.687138 15 H 2.685554 3.026229 2.445297 3.679833 3.408880 16 H 2.687138 2.445638 3.030853 3.680180 2.685589 17 N 1.509453 2.129020 2.128754 2.129050 1.509392 6 7 8 9 10 6 H 0.000000 7 H 1.786531 0.000000 8 H 1.786374 1.786505 0.000000 9 C 2.686959 2.686528 3.408991 0.000000 10 H 3.680139 3.680666 4.232465 1.090188 0.000000 11 H 3.030749 2.446913 3.680841 1.090213 1.786436 12 H 2.445542 3.027563 3.679748 1.090188 1.786479 13 C 3.408962 2.686787 2.686280 2.464880 2.687359 14 H 3.680726 2.446903 3.029692 2.685540 3.028765 15 H 4.232407 3.680803 3.679530 2.687229 2.447604 16 H 3.679345 3.027914 2.444673 3.408894 3.681181 17 N 2.129052 2.129065 2.128967 1.509436 2.129085 11 12 13 14 15 11 H 0.000000 12 H 1.786573 0.000000 13 C 2.685770 3.408925 0.000000 14 H 2.444017 3.678985 1.090187 0.000000 15 H 3.028810 3.681062 1.090178 1.786555 0.000000 16 H 3.679212 4.232325 1.090174 1.786601 1.786531 17 N 2.129078 2.128990 1.509423 2.128844 2.128967 16 17 16 H 0.000000 17 N 2.128935 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028818 -1.118064 -1.013635 2 1 0 0.854849 -1.741674 -0.876581 3 1 0 -0.931365 -1.709975 -0.860187 4 1 0 -0.030345 -0.686964 -2.014946 5 6 0 1.244317 0.830267 -0.201887 6 1 0 1.231770 1.246117 -1.209565 7 1 0 1.255542 1.634479 0.534082 8 1 0 2.119036 0.192701 -0.071934 9 6 0 -1.220176 0.870869 -0.176657 10 1 0 -2.112660 0.262043 -0.030663 11 1 0 -1.190916 1.673491 0.560572 12 1 0 -1.213275 1.288142 -1.183805 13 6 0 0.004670 -0.583134 1.392183 14 1 0 0.023736 0.231837 2.116038 15 1 0 -0.896371 -1.181801 1.527131 16 1 0 0.889879 -1.208444 1.509961 17 7 0 0.000023 0.000059 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175497 4.6173703 4.6171449 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0877600848 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. SCF Done: E(RB3LYP) = -214.181286067 A.U. after 10 cycles Convg = 0.3390D-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 6 0.000025738 -0.000086779 0.000027228 2 1 -0.000017732 0.000053777 -0.000018847 3 1 -0.000034812 0.000031644 -0.000025285 4 1 -0.000002000 0.000015780 -0.000025672 5 6 -0.000001725 0.000010196 -0.000016917 6 1 0.000021769 0.000022683 -0.000007174 7 1 -0.000027185 -0.000008206 -0.000007032 8 1 0.000009644 -0.000025083 0.000003058 9 6 -0.000005775 0.000043621 -0.000027016 10 1 0.000001430 -0.000041117 0.000029101 11 1 -0.000004788 -0.000027100 0.000022729 12 1 -0.000010878 -0.000009033 -0.000000398 13 6 0.000016473 -0.000023657 0.000011272 14 1 0.000004604 -0.000022763 0.000017273 15 1 -0.000003297 0.000042677 -0.000014335 16 1 -0.000015898 0.000028194 -0.000029110 17 7 0.000044433 -0.000004834 0.000061125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086779 RMS 0.000027088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057415 RMS 0.000020627 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.05D-05 DEPred=-2.03D-07 R= 5.18D+01 SS= 1.41D+00 RLast= 7.88D-03 DXNew= 2.5227D-01 2.3649D-02 Trust test= 5.18D+01 RLast= 7.88D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00113 0.00216 0.00236 0.00378 0.04632 Eigenvalues --- 0.04748 0.04992 0.05241 0.05746 0.05821 Eigenvalues --- 0.05822 0.05823 0.05824 0.05928 0.06696 Eigenvalues --- 0.12667 0.13948 0.14447 0.15475 0.15724 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17707 0.21406 0.28576 Eigenvalues --- 0.29751 0.29946 0.32187 0.33477 0.34563 Eigenvalues --- 0.34707 0.34707 0.34709 0.34709 0.34710 Eigenvalues --- 0.34711 0.34711 0.34730 0.34914 0.59164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.21704376D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.00058 0.43010 0.15650 0.39780 0.01502 Iteration 1 RMS(Cart)= 0.00049968 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06018 -0.00004 -0.00015 0.00013 -0.00002 2.06016 R2 2.06015 -0.00004 -0.00015 0.00013 -0.00002 2.06012 R3 2.06013 -0.00001 -0.00014 0.00014 0.00000 2.06013 R4 2.85245 -0.00005 -0.00002 0.00000 -0.00002 2.85243 R5 2.06015 0.00001 -0.00016 0.00017 0.00001 2.06017 R6 2.06018 0.00000 -0.00015 0.00016 0.00001 2.06019 R7 2.06016 0.00002 -0.00011 0.00011 0.00000 2.06016 R8 2.85234 0.00000 0.00007 -0.00009 -0.00002 2.85232 R9 2.06016 0.00001 -0.00011 0.00010 0.00000 2.06015 R10 2.06020 -0.00003 -0.00015 0.00014 -0.00002 2.06019 R11 2.06016 0.00000 -0.00013 0.00012 -0.00001 2.06015 R12 2.85242 -0.00004 0.00001 -0.00003 -0.00002 2.85240 R13 2.06015 -0.00002 -0.00013 0.00011 -0.00001 2.06014 R14 2.06014 -0.00002 -0.00009 0.00007 -0.00001 2.06012 R15 2.06013 -0.00002 -0.00011 0.00010 0.00000 2.06013 R16 2.85240 -0.00001 -0.00019 0.00026 0.00007 2.85246 A1 1.92067 0.00004 -0.00006 0.00022 0.00016 1.92083 A2 1.92069 0.00002 0.00012 -0.00011 0.00001 1.92070 A3 1.90055 -0.00002 -0.00007 0.00000 -0.00007 1.90048 A4 1.92072 0.00002 -0.00006 0.00013 0.00007 1.92079 A5 1.90021 -0.00003 -0.00001 -0.00001 -0.00002 1.90019 A6 1.90063 -0.00004 0.00007 -0.00023 -0.00015 1.90047 A7 1.92061 -0.00001 0.00008 -0.00004 0.00004 1.92064 A8 1.92037 0.00003 0.00032 -0.00031 0.00001 1.92037 A9 1.90069 -0.00003 -0.00011 0.00003 -0.00008 1.90061 A10 1.92056 -0.00001 -0.00012 0.00019 0.00007 1.92063 A11 1.90069 0.00005 -0.00004 0.00008 0.00004 1.90073 A12 1.90057 -0.00004 -0.00012 0.00005 -0.00008 1.90049 A13 1.92043 0.00004 0.00009 0.00000 0.00009 1.92052 A14 1.92053 0.00003 0.00024 -0.00021 0.00003 1.92056 A15 1.90068 -0.00006 -0.00005 -0.00008 -0.00013 1.90055 A16 1.92065 0.00002 -0.00002 0.00008 0.00006 1.92071 A17 1.90064 -0.00002 -0.00006 0.00005 -0.00001 1.90063 A18 1.90055 -0.00001 -0.00020 0.00016 -0.00004 1.90051 A19 1.92067 -0.00001 -0.00002 0.00002 0.00001 1.92068 A20 1.92075 -0.00002 -0.00003 -0.00001 -0.00004 1.92071 A21 1.90036 0.00001 0.00007 -0.00009 -0.00002 1.90034 A22 1.92065 0.00003 0.00005 0.00004 0.00008 1.92073 A23 1.90054 -0.00002 0.00005 -0.00011 -0.00006 1.90048 A24 1.90050 0.00001 -0.00012 0.00014 0.00002 1.90052 A25 1.91068 -0.00002 0.00012 -0.00018 -0.00006 1.91062 A26 1.91062 -0.00001 0.00002 -0.00004 -0.00003 1.91059 A27 1.91051 0.00002 -0.00004 0.00010 0.00006 1.91058 A28 1.91074 0.00002 -0.00008 0.00011 0.00003 1.91078 A29 1.91063 0.00000 -0.00011 0.00013 0.00002 1.91065 A30 1.91062 -0.00002 0.00010 -0.00013 -0.00003 1.91059 D1 1.04887 -0.00002 -0.00079 0.00031 -0.00048 1.04839 D2 -3.13977 -0.00001 -0.00080 0.00031 -0.00049 -3.14026 D3 -1.04547 -0.00002 -0.00070 0.00019 -0.00051 -1.04598 D4 -3.14005 0.00000 -0.00090 0.00057 -0.00034 -3.14039 D5 -1.04551 0.00001 -0.00092 0.00057 -0.00035 -1.04585 D6 1.04879 0.00000 -0.00081 0.00045 -0.00036 1.04843 D7 -1.04568 -0.00001 -0.00094 0.00058 -0.00036 -1.04604 D8 1.04887 0.00000 -0.00095 0.00058 -0.00037 1.04850 D9 -3.14002 -0.00001 -0.00085 0.00046 -0.00039 -3.14041 D10 1.04672 0.00000 0.00040 0.00049 0.00090 1.04762 D11 -1.04774 0.00000 0.00036 0.00059 0.00095 -1.04680 D12 3.14099 0.00001 0.00036 0.00059 0.00095 -3.14124 D13 3.14128 0.00000 0.00040 0.00052 0.00092 -3.14098 D14 1.04681 0.00001 0.00036 0.00061 0.00097 1.04778 D15 -1.04763 0.00002 0.00036 0.00062 0.00098 -1.04666 D16 -1.04747 0.00000 0.00016 0.00082 0.00098 -1.04649 D17 3.14124 0.00001 0.00012 0.00091 0.00103 -3.14091 D18 1.04680 0.00002 0.00012 0.00092 0.00103 1.04783 D19 1.04542 0.00000 0.00120 -0.00180 -0.00059 1.04483 D20 3.13992 -0.00001 0.00131 -0.00197 -0.00066 3.13926 D21 -1.04881 -0.00001 0.00118 -0.00182 -0.00063 -1.04945 D22 3.13973 0.00000 0.00125 -0.00182 -0.00057 3.13916 D23 -1.04895 -0.00001 0.00136 -0.00199 -0.00063 -1.04959 D24 1.04550 -0.00001 0.00123 -0.00184 -0.00061 1.04489 D25 -1.04896 0.00001 0.00107 -0.00159 -0.00053 -1.04948 D26 1.04554 0.00000 0.00117 -0.00177 -0.00059 1.04495 D27 3.14000 -0.00001 0.00105 -0.00161 -0.00057 3.13943 D28 -3.13985 0.00000 0.00003 -0.00070 -0.00067 -3.14051 D29 1.04897 0.00001 -0.00003 -0.00062 -0.00065 1.04832 D30 -1.04555 -0.00001 0.00008 -0.00076 -0.00068 -1.04623 D31 -1.04549 -0.00002 0.00008 -0.00078 -0.00070 -1.04620 D32 -3.13986 -0.00001 0.00003 -0.00071 -0.00068 -3.14055 D33 1.04880 -0.00002 0.00013 -0.00085 -0.00072 1.04808 D34 1.04892 0.00001 0.00010 -0.00072 -0.00062 1.04829 D35 -1.04546 0.00002 0.00004 -0.00065 -0.00060 -1.04606 D36 -3.13998 0.00001 0.00015 -0.00079 -0.00064 -3.14061 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001837 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-1.700220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233458 -0.502158 1.404187 2 1 0 -0.374587 -1.392387 1.566319 3 1 0 1.289893 -0.744646 1.520881 4 1 0 -0.051087 0.278410 2.110036 5 6 0 -1.459661 0.341676 -0.175927 6 1 0 -1.729942 1.116426 0.541869 7 1 0 -1.617929 0.702450 -1.192461 8 1 0 -2.055508 -0.554241 -0.000392 9 6 0 0.837822 1.232543 -0.239310 10 1 0 1.889122 0.975792 -0.107577 11 1 0 0.664093 1.585660 -1.256006 12 1 0 0.548219 2.000912 0.477796 13 6 0 0.388513 -1.072217 -0.988843 14 1 0 0.217277 -0.699427 -1.998890 15 1 0 1.443201 -1.312266 -0.852902 16 1 0 -0.222425 -1.956907 -0.808415 17 7 0 -0.000019 0.000017 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090171 1.786653 0.000000 4 H 1.090172 1.786573 1.786610 0.000000 5 C 2.464846 2.686965 3.408709 2.685834 0.000000 6 H 2.686698 3.029955 3.679872 2.445398 1.090193 7 H 3.409002 3.680368 4.232226 3.679849 1.090205 8 H 2.686060 2.445928 3.679977 3.027361 1.090190 9 C 2.464858 3.408884 2.685501 2.686996 2.464972 10 H 2.685328 3.678937 2.443534 3.027963 3.408976 11 H 3.408967 4.232391 3.678729 3.681116 2.687824 12 H 2.687496 3.681159 3.029224 2.447527 2.685517 13 C 2.464873 2.685830 2.686727 3.408884 2.464887 14 H 3.408828 3.679839 3.679856 4.232193 2.686859 15 H 2.685927 3.027112 2.445514 3.679966 3.408875 16 H 2.686956 2.445649 3.030231 3.680129 2.685941 17 N 1.509442 2.128950 2.128722 2.128929 1.509383 6 7 8 9 10 6 H 0.000000 7 H 1.786567 0.000000 8 H 1.786384 1.786554 0.000000 9 C 2.686472 2.687044 3.408964 0.000000 10 H 3.679563 3.681181 4.232327 1.090187 0.000000 11 H 3.030501 2.447800 3.681300 1.090203 1.786483 12 H 2.444675 3.027863 3.679248 1.090184 1.786493 13 C 3.408972 2.686394 2.686739 2.464873 2.687526 14 H 3.680277 2.446133 3.029954 2.685835 3.029602 15 H 4.232348 3.680340 3.679992 2.686826 2.447358 16 H 3.679844 3.027722 2.445519 3.408900 3.681104 17 N 2.128994 2.129089 2.128905 1.509427 2.128982 11 12 13 14 15 11 H 0.000000 12 H 1.786597 0.000000 13 C 2.685448 3.408909 0.000000 14 H 2.444002 3.679039 1.090179 0.000000 15 H 3.027784 3.680883 1.090171 1.786548 0.000000 16 H 3.679135 4.232324 1.090172 1.786568 1.786576 17 N 2.129054 2.128950 1.509458 2.128855 2.128949 16 17 16 H 0.000000 17 N 2.128981 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139798 0.685950 -1.337250 2 1 0 0.975731 0.240321 -1.876829 3 1 0 -0.783522 0.551086 -1.900957 4 1 0 0.325086 1.747440 -1.171779 5 6 0 1.271605 0.179956 0.793113 6 1 0 1.446799 1.245570 0.942425 7 1 0 1.160902 -0.319063 1.756063 8 1 0 2.099616 -0.260274 0.237137 9 6 0 -1.155970 0.606257 0.758020 10 1 0 -2.068227 0.473184 0.176138 11 1 0 -1.250004 0.102816 1.720438 12 1 0 -0.960851 1.668131 0.909197 13 6 0 -0.255453 -1.472191 -0.213949 14 1 0 -0.355855 -1.957631 0.757008 15 1 0 -1.174564 -1.591112 -0.788026 16 1 0 0.584820 -1.900432 -0.760781 17 7 0 0.000027 0.000018 0.000052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176338 4.6173508 4.6172229 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0887962581 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. SCF Done: E(RB3LYP) = -214.181271612 A.U. after 11 cycles Convg = 0.5946D-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 6 -0.000003512 0.000033844 0.000017231 2 1 0.000032137 0.000008385 -0.000007689 3 1 -0.000031687 -0.000013761 0.000002988 4 1 0.000009740 -0.000005806 -0.000019382 5 6 -0.000004649 -0.000007388 -0.000007748 6 1 0.000001942 0.000022691 0.000002141 7 1 0.000002768 -0.000008828 -0.000026164 8 1 0.000001032 -0.000004649 -0.000039470 9 6 0.000014002 0.000016797 -0.000037256 10 1 -0.000022979 -0.000008644 0.000015531 11 1 -0.000017065 0.000007123 0.000033712 12 1 -0.000000921 0.000008005 -0.000011309 13 6 0.000036847 0.000006496 -0.000068993 14 1 -0.000042940 -0.000007931 0.000009909 15 1 -0.000007960 0.000016009 0.000059657 16 1 -0.000000260 0.000008612 0.000027441 17 7 0.000033506 -0.000070956 0.000049402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070956 RMS 0.000025508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059879 RMS 0.000018094 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 1.45D-05 DEPred=-1.70D-07 R=-8.50D+01 Trust test=-8.50D+01 RLast= 4.16D-03 DXMaxT set to 7.50D-02 ITU= -1 1 -1 1 1 1 0 Eigenvalues --- 0.00161 0.00195 0.00298 0.00547 0.04669 Eigenvalues --- 0.04810 0.04900 0.05542 0.05704 0.05822 Eigenvalues --- 0.05823 0.05824 0.05840 0.06634 0.07774 Eigenvalues --- 0.10235 0.13307 0.14474 0.15460 0.15909 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.18139 0.20725 0.25968 0.27251 Eigenvalues --- 0.29720 0.30324 0.32183 0.33860 0.34582 Eigenvalues --- 0.34707 0.34708 0.34709 0.34710 0.34710 Eigenvalues --- 0.34711 0.34723 0.34895 0.44997 0.56937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.61020658D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.44117 0.04713 0.13327 0.15534 0.22309 Iteration 1 RMS(Cart)= 0.00049469 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06016 -0.00003 -0.00008 0.00007 -0.00001 2.06015 R2 2.06012 -0.00002 -0.00008 0.00007 -0.00001 2.06011 R3 2.06013 -0.00002 -0.00009 0.00008 -0.00001 2.06012 R4 2.85243 -0.00001 -0.00004 0.00004 0.00000 2.85243 R5 2.06017 0.00002 -0.00010 0.00016 0.00006 2.06023 R6 2.06019 0.00002 -0.00009 0.00015 0.00005 2.06024 R7 2.06016 0.00000 -0.00007 0.00009 0.00002 2.06018 R8 2.85232 0.00001 0.00001 0.00001 0.00002 2.85234 R9 2.06015 -0.00002 -0.00007 0.00007 0.00000 2.06016 R10 2.06019 -0.00003 -0.00008 0.00006 -0.00002 2.06016 R11 2.06015 0.00000 -0.00008 0.00010 0.00002 2.06017 R12 2.85240 0.00000 -0.00001 0.00001 0.00000 2.85240 R13 2.06014 0.00000 -0.00007 0.00009 0.00002 2.06016 R14 2.06012 -0.00001 -0.00005 0.00005 0.00000 2.06013 R15 2.06013 0.00000 -0.00006 0.00007 0.00001 2.06014 R16 2.85246 -0.00004 -0.00018 0.00017 -0.00001 2.85245 A1 1.92083 -0.00002 -0.00016 0.00006 -0.00009 1.92074 A2 1.92070 0.00001 0.00003 0.00002 0.00006 1.92076 A3 1.90048 0.00000 0.00001 0.00002 0.00003 1.90052 A4 1.92079 0.00000 -0.00011 0.00013 0.00002 1.92081 A5 1.90019 0.00001 0.00006 -0.00007 -0.00001 1.90018 A6 1.90047 0.00000 0.00016 -0.00017 -0.00001 1.90046 A7 1.92064 0.00001 -0.00002 0.00001 -0.00001 1.92064 A8 1.92037 0.00001 0.00014 -0.00005 0.00009 1.92046 A9 1.90061 -0.00001 0.00001 0.00000 0.00001 1.90062 A10 1.92063 -0.00001 -0.00015 0.00008 -0.00007 1.92056 A11 1.90073 -0.00001 0.00000 -0.00006 -0.00006 1.90067 A12 1.90049 0.00001 0.00002 0.00001 0.00003 1.90052 A13 1.92052 0.00002 -0.00004 0.00016 0.00013 1.92065 A14 1.92056 0.00000 0.00008 -0.00011 -0.00002 1.92054 A15 1.90055 -0.00003 0.00007 -0.00015 -0.00008 1.90047 A16 1.92071 -0.00002 -0.00011 0.00007 -0.00003 1.92067 A17 1.90063 0.00000 0.00005 -0.00009 -0.00004 1.90059 A18 1.90051 0.00001 -0.00006 0.00011 0.00005 1.90055 A19 1.92068 0.00005 -0.00005 0.00029 0.00025 1.92092 A20 1.92071 0.00001 -0.00005 0.00004 -0.00001 1.92070 A21 1.90034 0.00000 0.00011 -0.00012 -0.00001 1.90034 A22 1.92073 0.00003 -0.00008 0.00014 0.00006 1.92079 A23 1.90048 -0.00006 0.00011 -0.00030 -0.00019 1.90029 A24 1.90052 -0.00003 -0.00005 -0.00006 -0.00011 1.90042 A25 1.91062 0.00004 0.00010 0.00006 0.00016 1.91078 A26 1.91059 -0.00001 0.00002 -0.00004 -0.00001 1.91057 A27 1.91058 -0.00001 -0.00007 0.00011 0.00004 1.91061 A28 1.91078 -0.00002 -0.00006 -0.00004 -0.00010 1.91067 A29 1.91065 -0.00002 -0.00008 -0.00001 -0.00009 1.91056 A30 1.91059 0.00003 0.00008 -0.00007 0.00001 1.91060 D1 1.04839 0.00001 -0.00011 -0.00049 -0.00060 1.04779 D2 -3.14026 0.00000 -0.00010 -0.00053 -0.00064 -3.14090 D3 -1.04598 0.00002 -0.00003 -0.00058 -0.00061 -1.04659 D4 -3.14039 -0.00001 -0.00025 -0.00044 -0.00070 -3.14108 D5 -1.04585 -0.00002 -0.00025 -0.00048 -0.00074 -1.04659 D6 1.04843 0.00000 -0.00018 -0.00053 -0.00071 1.04772 D7 -1.04604 0.00000 -0.00025 -0.00043 -0.00068 -1.04672 D8 1.04850 -0.00001 -0.00025 -0.00047 -0.00072 1.04778 D9 -3.14041 0.00000 -0.00017 -0.00052 -0.00069 -3.14110 D10 1.04762 0.00001 -0.00012 -0.00037 -0.00049 1.04713 D11 -1.04680 0.00001 -0.00017 -0.00034 -0.00051 -1.04731 D12 -3.14124 0.00000 -0.00019 -0.00021 -0.00041 3.14154 D13 -3.14098 0.00000 -0.00013 -0.00040 -0.00053 -3.14151 D14 1.04778 0.00000 -0.00018 -0.00036 -0.00054 1.04724 D15 -1.04666 0.00000 -0.00020 -0.00024 -0.00044 -1.04710 D16 -1.04649 -0.00001 -0.00031 -0.00032 -0.00063 -1.04712 D17 -3.14091 -0.00001 -0.00036 -0.00028 -0.00064 -3.14155 D18 1.04783 -0.00002 -0.00038 -0.00016 -0.00054 1.04729 D19 1.04483 -0.00001 0.00112 -0.00103 0.00009 1.04492 D20 3.13926 0.00001 0.00123 -0.00101 0.00021 3.13948 D21 -1.04945 -0.00001 0.00114 -0.00110 0.00005 -1.04940 D22 3.13916 0.00000 0.00115 -0.00097 0.00018 3.13934 D23 -1.04959 0.00003 0.00125 -0.00096 0.00030 -1.04929 D24 1.04489 0.00000 0.00117 -0.00104 0.00013 1.04502 D25 -1.04948 -0.00001 0.00102 -0.00088 0.00014 -1.04934 D26 1.04495 0.00002 0.00112 -0.00086 0.00026 1.04521 D27 3.13943 0.00000 0.00104 -0.00094 0.00010 3.13952 D28 -3.14051 -0.00001 0.00002 -0.00103 -0.00101 -3.14152 D29 1.04832 -0.00004 -0.00001 -0.00116 -0.00117 1.04715 D30 -1.04623 -0.00001 0.00006 -0.00105 -0.00099 -1.04723 D31 -1.04620 0.00002 0.00010 -0.00092 -0.00082 -1.04702 D32 -3.14055 -0.00001 0.00007 -0.00105 -0.00099 -3.14153 D33 1.04808 0.00002 0.00013 -0.00095 -0.00081 1.04727 D34 1.04829 0.00000 0.00005 -0.00097 -0.00093 1.04736 D35 -1.04606 -0.00003 0.00001 -0.00110 -0.00109 -1.04715 D36 -3.14061 0.00000 0.00008 -0.00100 -0.00092 -3.14153 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001816 0.001800 NO RMS Displacement 0.000495 0.001200 YES Predicted change in Energy=-3.822522D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233460 -0.502167 1.404250 2 1 0 -0.375026 -1.392040 1.566636 3 1 0 1.289761 -0.745313 1.520725 4 1 0 -0.050441 0.278672 2.110054 5 6 0 -1.459625 0.341690 -0.176121 6 1 0 -1.730128 1.116152 0.541950 7 1 0 -1.617567 0.702930 -1.192569 8 1 0 -2.055530 -0.554336 -0.001265 9 6 0 0.837789 1.232534 -0.239242 10 1 0 1.889081 0.975719 -0.107553 11 1 0 0.663913 1.585708 -1.255880 12 1 0 0.548267 2.000885 0.477934 13 6 0 0.388531 -1.072234 -0.988805 14 1 0 0.216315 -0.699797 -1.998827 15 1 0 1.443447 -1.311530 -0.853285 16 1 0 -0.221792 -1.957212 -0.807686 17 7 0 -0.000012 -0.000023 0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090183 0.000000 3 H 1.090164 1.786583 0.000000 4 H 1.090169 1.786599 1.786615 0.000000 5 C 2.464996 2.686889 3.408810 2.686329 0.000000 6 H 2.686670 3.029408 3.680052 2.445745 1.090224 7 H 3.409110 3.680492 4.232249 3.680108 1.090233 8 H 2.686572 2.446253 3.680203 3.028522 1.090202 9 C 2.464846 3.408886 2.685822 2.686632 2.464893 10 H 2.685289 3.679045 2.443855 3.027441 3.408889 11 H 3.408930 4.232372 3.678979 3.680782 2.687540 12 H 2.687459 3.680990 3.029659 2.447097 2.685581 13 C 2.464901 2.686183 2.686417 3.408896 2.464816 14 H 3.408855 3.679866 3.679892 4.232194 2.686211 15 H 2.686187 3.028092 2.445434 3.679921 3.408740 16 H 2.686461 2.445466 3.029024 3.679910 2.686272 17 N 1.509443 2.128971 2.128710 2.128921 1.509396 6 7 8 9 10 6 H 0.000000 7 H 1.786611 0.000000 8 H 1.786477 1.786542 0.000000 9 C 2.686634 2.686649 3.408933 0.000000 10 H 3.679707 3.680795 4.232294 1.090189 0.000000 11 H 3.030529 2.447132 3.680926 1.090192 1.786555 12 H 2.444981 3.027557 3.679476 1.090196 1.786489 13 C 3.408953 2.686477 2.686427 2.464879 2.687446 14 H 3.679927 2.445572 3.028646 2.686312 3.030250 15 H 4.232245 3.680077 3.679961 2.686285 2.446674 16 H 3.679968 3.028643 2.445602 3.408859 3.680768 17 N 2.129036 2.129080 2.128947 1.509427 2.128926 11 12 13 14 15 11 H 0.000000 12 H 1.786577 0.000000 13 C 2.685483 3.408944 0.000000 14 H 2.444554 3.679432 1.090189 0.000000 15 H 3.027167 3.680432 1.090172 1.786711 0.000000 16 H 3.679352 4.232297 1.090177 1.786575 1.786618 17 N 2.129018 2.128993 1.509453 2.128853 2.128806 16 17 16 H 0.000000 17 N 2.128901 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911071 -0.914485 -0.782396 2 1 0 -0.405499 -1.867744 -0.937934 3 1 0 -1.829536 -1.066709 -0.215204 4 1 0 -1.137216 -0.450298 -1.742530 5 6 0 1.276911 0.220798 -0.774035 6 1 0 1.033552 0.676363 -1.734153 7 1 0 1.927434 0.881854 -0.200946 8 1 0 1.765816 -0.741030 -0.930233 9 6 0 -0.688234 1.324614 0.223709 10 1 0 -1.609485 1.153963 0.781100 11 1 0 -0.023552 1.976457 0.790998 12 1 0 -0.914676 1.772698 -0.744006 13 6 0 0.322370 -0.630960 1.332782 14 1 0 0.980156 0.036883 1.889392 15 1 0 -0.605718 -0.786100 1.883289 16 1 0 0.818762 -1.586102 1.160200 17 7 0 0.000015 -0.000006 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176773 4.6173493 4.6172248 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0889028859 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 135 RedAO= T NBF= 135 NBsUse= 135 1.00D-06 NBFU= 135 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=43614093. SCF Done: E(RB3LYP) = -214.181268534 A.U. after 12 cycles Convg = 0.1199D-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 6 0.000033498 -0.000018950 -0.000045501 2 1 0.000006592 0.000006782 0.000005722 3 1 -0.000008056 0.000015562 0.000026964 4 1 -0.000016446 -0.000018928 0.000022095 5 6 -0.000044571 0.000015057 0.000016364 6 1 0.000025517 -0.000003063 -0.000007712 7 1 0.000020188 -0.000019105 0.000050983 8 1 0.000017864 -0.000026841 -0.000033349 9 6 0.000044811 0.000017083 -0.000000139 10 1 -0.000020068 -0.000019865 -0.000033553 11 1 -0.000031609 0.000002501 0.000022902 12 1 -0.000029766 -0.000014426 -0.000009249 13 6 -0.000039365 -0.000018982 0.000002270 14 1 0.000028785 -0.000026271 -0.000002264 15 1 0.000038362 0.000022108 -0.000016442 16 1 0.000012741 0.000035877 0.000003316 17 7 -0.000038476 0.000051461 -0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051461 RMS 0.000025340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055611 RMS 0.000018840 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= 3.08D-06 DEPred=-3.82D-08 R=-8.05D+01 Trust test=-8.05D+01 RLast= 3.97D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 1 1 1 0 Eigenvalues --- 0.00216 0.00231 0.00302 0.00966 0.04630 Eigenvalues --- 0.04779 0.05247 0.05597 0.05785 0.05823 Eigenvalues --- 0.05825 0.05851 0.06508 0.06812 0.07193 Eigenvalues --- 0.11125 0.12909 0.14800 0.15634 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.17028 0.20172 0.21768 0.26467 0.27180 Eigenvalues --- 0.29904 0.30375 0.32265 0.34099 0.34579 Eigenvalues --- 0.34707 0.34709 0.34709 0.34710 0.34710 Eigenvalues --- 0.34726 0.34797 0.35943 0.52365 0.62957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.31993471D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.50961 0.09042 0.52457 -0.24937 0.12478 Iteration 1 RMS(Cart)= 0.00040848 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06015 -0.00001 -0.00002 -0.00001 -0.00003 2.06012 R2 2.06011 -0.00001 -0.00002 -0.00002 -0.00004 2.06007 R3 2.06012 0.00001 -0.00003 0.00005 0.00002 2.06014 R4 2.85243 0.00002 -0.00001 0.00003 0.00002 2.85245 R5 2.06023 -0.00001 -0.00006 0.00009 0.00003 2.06026 R6 2.06024 -0.00005 -0.00005 0.00003 -0.00003 2.06022 R7 2.06018 0.00000 -0.00005 0.00008 0.00003 2.06022 R8 2.85234 -0.00003 -0.00002 0.00000 -0.00002 2.85232 R9 2.06016 -0.00001 -0.00004 0.00004 0.00001 2.06016 R10 2.06016 -0.00002 -0.00001 -0.00003 -0.00005 2.06012 R11 2.06017 -0.00001 -0.00004 0.00004 0.00000 2.06017 R12 2.85240 -0.00003 0.00002 -0.00009 -0.00007 2.85233 R13 2.06016 -0.00001 -0.00003 0.00001 -0.00002 2.06014 R14 2.06013 0.00003 -0.00002 0.00005 0.00003 2.06015 R15 2.06014 -0.00003 -0.00002 -0.00002 -0.00004 2.06009 R16 2.85245 0.00001 -0.00002 0.00011 0.00009 2.85254 A1 1.92074 -0.00001 0.00001 0.00014 0.00016 1.92089 A2 1.92076 -0.00002 -0.00001 -0.00009 -0.00010 1.92066 A3 1.90052 0.00000 -0.00006 0.00002 -0.00003 1.90048 A4 1.92081 -0.00002 -0.00001 0.00003 0.00001 1.92082 A5 1.90018 0.00004 0.00004 0.00005 0.00009 1.90027 A6 1.90046 0.00002 0.00003 -0.00015 -0.00012 1.90034 A7 1.92064 0.00001 0.00002 0.00000 0.00002 1.92066 A8 1.92046 0.00004 -0.00003 0.00025 0.00023 1.92069 A9 1.90062 -0.00003 -0.00001 -0.00012 -0.00013 1.90049 A10 1.92056 0.00001 0.00002 0.00000 0.00002 1.92058 A11 1.90067 -0.00002 0.00000 -0.00004 -0.00004 1.90063 A12 1.90052 -0.00001 0.00000 -0.00010 -0.00010 1.90042 A13 1.92065 0.00002 -0.00007 0.00025 0.00018 1.92083 A14 1.92054 0.00004 0.00003 0.00016 0.00019 1.92073 A15 1.90047 -0.00002 0.00005 -0.00026 -0.00021 1.90026 A16 1.92067 0.00001 -0.00003 0.00009 0.00006 1.92074 A17 1.90059 -0.00002 0.00009 -0.00026 -0.00018 1.90041 A18 1.90055 -0.00002 -0.00006 0.00000 -0.00005 1.90050 A19 1.92092 -0.00003 -0.00010 0.00003 -0.00006 1.92086 A20 1.92070 -0.00001 0.00000 -0.00006 -0.00006 1.92064 A21 1.90034 0.00006 0.00005 0.00005 0.00010 1.90044 A22 1.92079 0.00002 -0.00009 0.00032 0.00023 1.92102 A23 1.90029 -0.00001 0.00012 -0.00028 -0.00016 1.90013 A24 1.90042 -0.00003 0.00002 -0.00007 -0.00005 1.90037 A25 1.91078 -0.00001 -0.00006 0.00002 -0.00004 1.91073 A26 1.91057 0.00003 0.00001 0.00004 0.00005 1.91063 A27 1.91061 -0.00001 -0.00005 0.00011 0.00006 1.91067 A28 1.91067 -0.00001 0.00004 -0.00004 0.00000 1.91068 A29 1.91056 0.00002 0.00003 0.00001 0.00004 1.91060 A30 1.91060 -0.00002 0.00003 -0.00014 -0.00011 1.91050 D1 1.04779 0.00000 0.00055 -0.00059 -0.00004 1.04775 D2 -3.14090 0.00000 0.00057 -0.00060 -0.00003 -3.14093 D3 -1.04659 -0.00001 0.00058 -0.00068 -0.00010 -1.04669 D4 -3.14108 0.00001 0.00056 -0.00038 0.00018 -3.14090 D5 -1.04659 0.00001 0.00058 -0.00039 0.00019 -1.04640 D6 1.04772 0.00000 0.00059 -0.00047 0.00012 1.04785 D7 -1.04672 0.00002 0.00059 -0.00041 0.00018 -1.04654 D8 1.04778 0.00002 0.00060 -0.00042 0.00018 1.04796 D9 -3.14110 0.00001 0.00061 -0.00050 0.00012 -3.14098 D10 1.04713 0.00002 0.00021 -0.00028 -0.00007 1.04706 D11 -1.04731 0.00000 0.00022 -0.00032 -0.00010 -1.04741 D12 3.14154 0.00001 0.00013 -0.00013 0.00000 3.14154 D13 -3.14151 0.00000 0.00023 -0.00037 -0.00014 3.14153 D14 1.04724 -0.00002 0.00023 -0.00041 -0.00018 1.04706 D15 -1.04710 -0.00001 0.00015 -0.00023 -0.00008 -1.04718 D16 -1.04712 -0.00001 0.00025 -0.00046 -0.00021 -1.04733 D17 -3.14155 -0.00003 0.00026 -0.00050 -0.00024 3.14139 D18 1.04729 -0.00002 0.00017 -0.00031 -0.00014 1.04715 D19 1.04492 0.00002 0.00046 0.00039 0.00085 1.04577 D20 3.13948 0.00001 0.00041 0.00042 0.00083 3.14031 D21 -1.04940 0.00003 0.00050 0.00032 0.00082 -1.04858 D22 3.13934 0.00001 0.00045 0.00039 0.00084 3.14018 D23 -1.04929 0.00001 0.00040 0.00041 0.00082 -1.04847 D24 1.04502 0.00002 0.00049 0.00032 0.00080 1.04583 D25 -1.04934 0.00000 0.00042 0.00035 0.00077 -1.04857 D26 1.04521 -0.00001 0.00038 0.00037 0.00075 1.04597 D27 3.13952 0.00001 0.00046 0.00028 0.00074 3.14026 D28 -3.14152 0.00000 -0.00003 -0.00063 -0.00065 3.14101 D29 1.04715 0.00001 0.00006 -0.00071 -0.00066 1.04649 D30 -1.04723 0.00001 -0.00003 -0.00059 -0.00062 -1.04785 D31 -1.04702 -0.00001 -0.00004 -0.00072 -0.00076 -1.04778 D32 -3.14153 0.00000 0.00004 -0.00081 -0.00077 3.14088 D33 1.04727 0.00000 -0.00004 -0.00069 -0.00073 1.04654 D34 1.04736 -0.00001 -0.00007 -0.00054 -0.00061 1.04675 D35 -1.04715 0.00000 0.00002 -0.00063 -0.00062 -1.04777 D36 -3.14153 0.00000 -0.00007 -0.00051 -0.00058 3.14108 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-5.975728D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = -0.0001 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5095 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0502 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0513 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8916 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0542 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8722 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8885 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0445 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0345 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8976 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0399 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.9005 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8919 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0451 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0387 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8888 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0465 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8958 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8936 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0609 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.048 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8814 -DE/DX = 0.0001 ! ! A22 A(15,13,16) 110.0533 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8786 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8858 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4794 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4678 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4701 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4735 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4671 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4695 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 60.0339 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9604 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9653 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -179.9708 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9651 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 60.03 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -59.9724 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0332 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9716 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.996 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0063 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.997 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 180.0047 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 60.0024 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -59.9943 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9956 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 180.0022 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 60.0055 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.8695 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.8787 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.126 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.8709 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.1198 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.8754 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.123 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.8863 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.8815 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 180.0042 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 59.9974 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -60.0017 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) -59.9898 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 180.0034 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) 60.0043 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) 60.0096 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9972 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 180.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.233460 -0.502167 1.404250 2 1 0 -0.375026 -1.392040 1.566636 3 1 0 1.289761 -0.745313 1.520725 4 1 0 -0.050441 0.278672 2.110054 5 6 0 -1.459625 0.341690 -0.176121 6 1 0 -1.730128 1.116152 0.541950 7 1 0 -1.617567 0.702930 -1.192569 8 1 0 -2.055530 -0.554336 -0.001265 9 6 0 0.837789 1.232534 -0.239242 10 1 0 1.889081 0.975719 -0.107553 11 1 0 0.663913 1.585708 -1.255880 12 1 0 0.548267 2.000885 0.477934 13 6 0 0.388531 -1.072234 -0.988805 14 1 0 0.216315 -0.699797 -1.998827 15 1 0 1.443447 -1.311530 -0.853285 16 1 0 -0.221792 -1.957212 -0.807686 17 7 0 -0.000012 -0.000023 0.000056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090183 0.000000 3 H 1.090164 1.786583 0.000000 4 H 1.090169 1.786599 1.786615 0.000000 5 C 2.464996 2.686889 3.408810 2.686329 0.000000 6 H 2.686670 3.029408 3.680052 2.445745 1.090224 7 H 3.409110 3.680492 4.232249 3.680108 1.090233 8 H 2.686572 2.446253 3.680203 3.028522 1.090202 9 C 2.464846 3.408886 2.685822 2.686632 2.464893 10 H 2.685289 3.679045 2.443855 3.027441 3.408889 11 H 3.408930 4.232372 3.678979 3.680782 2.687540 12 H 2.687459 3.680990 3.029659 2.447097 2.685581 13 C 2.464901 2.686183 2.686417 3.408896 2.464816 14 H 3.408855 3.679866 3.679892 4.232194 2.686211 15 H 2.686187 3.028092 2.445434 3.679921 3.408740 16 H 2.686461 2.445466 3.029024 3.679910 2.686272 17 N 1.509443 2.128971 2.128710 2.128921 1.509396 6 7 8 9 10 6 H 0.000000 7 H 1.786611 0.000000 8 H 1.786477 1.786542 0.000000 9 C 2.686634 2.686649 3.408933 0.000000 10 H 3.679707 3.680795 4.232294 1.090189 0.000000 11 H 3.030529 2.447132 3.680926 1.090192 1.786555 12 H 2.444981 3.027557 3.679476 1.090196 1.786489 13 C 3.408953 2.686477 2.686427 2.464879 2.687446 14 H 3.679927 2.445572 3.028646 2.686312 3.030250 15 H 4.232245 3.680077 3.679961 2.686285 2.446674 16 H 3.679968 3.028643 2.445602 3.408859 3.680768 17 N 2.129036 2.129080 2.128947 1.509427 2.128926 11 12 13 14 15 11 H 0.000000 12 H 1.786577 0.000000 13 C 2.685483 3.408944 0.000000 14 H 2.444554 3.679432 1.090189 0.000000 15 H 3.027167 3.680432 1.090172 1.786711 0.000000 16 H 3.679352 4.232297 1.090177 1.786575 1.786618 17 N 2.129018 2.128993 1.509453 2.128853 2.128806 16 17 16 H 0.000000 17 N 2.128901 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911071 -0.914485 -0.782396 2 1 0 -0.405499 -1.867744 -0.937934 3 1 0 -1.829536 -1.066709 -0.215204 4 1 0 -1.137216 -0.450298 -1.742530 5 6 0 1.276911 0.220798 -0.774035 6 1 0 1.033552 0.676363 -1.734153 7 1 0 1.927434 0.881854 -0.200946 8 1 0 1.765816 -0.741030 -0.930233 9 6 0 -0.688234 1.324614 0.223709 10 1 0 -1.609485 1.153963 0.781100 11 1 0 -0.023552 1.976457 0.790998 12 1 0 -0.914676 1.772698 -0.744006 13 6 0 0.322370 -0.630960 1.332782 14 1 0 0.980156 0.036883 1.889392 15 1 0 -0.605718 -0.786100 1.883289 16 1 0 0.818762 -1.586102 1.160200 17 7 0 0.000015 -0.000006 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176773 4.6173493 4.6172248 ********************************************************************** 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 -- -14.64879 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19645 -0.92556 -0.92555 -0.92554 -0.80745 Alpha occ. eigenvalues -- -0.69897 -0.69895 -0.69894 -0.62247 -0.62246 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58033 -0.57936 -0.57934 Alpha occ. eigenvalues -- -0.57932 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06664 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02630 -0.01163 -0.01162 Alpha virt. eigenvalues -- -0.00427 -0.00426 -0.00425 0.03885 0.03886 Alpha virt. eigenvalues -- 0.03887 0.29165 0.29165 0.29168 0.29680 Alpha virt. eigenvalues -- 0.29682 0.37132 0.44841 0.44843 0.44845 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54827 0.62478 0.62478 Alpha virt. eigenvalues -- 0.62482 0.67848 0.67852 0.67854 0.67966 Alpha virt. eigenvalues -- 0.73002 0.73116 0.73118 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77911 0.77915 0.77917 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27487 1.27498 1.27501 1.30285 Alpha virt. eigenvalues -- 1.30286 1.30287 1.58821 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63902 1.63905 1.69271 1.69275 Alpha virt. eigenvalues -- 1.69287 1.82221 1.82224 1.82227 1.83658 Alpha virt. eigenvalues -- 1.86851 1.86852 1.86857 1.90599 1.91312 Alpha virt. eigenvalues -- 1.91314 1.91320 1.92359 1.92361 2.10495 Alpha virt. eigenvalues -- 2.10497 2.10499 2.21815 2.21820 2.21824 Alpha virt. eigenvalues -- 2.40717 2.40722 2.44136 2.44139 2.44142 Alpha virt. eigenvalues -- 2.47232 2.47826 2.47835 2.47848 2.66399 Alpha virt. eigenvalues -- 2.66404 2.66406 2.71261 2.71262 2.75267 Alpha virt. eigenvalues -- 2.75270 2.75274 2.95977 3.03746 3.03757 Alpha virt. eigenvalues -- 3.03763 3.20517 3.20518 3.20522 3.23318 Alpha virt. eigenvalues -- 3.23322 3.23327 3.32445 3.32447 3.96324 Alpha virt. eigenvalues -- 4.31130 4.33171 4.33173 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928639 0.390118 0.390121 0.390125 -0.045919 -0.002992 2 H 0.390118 0.499893 -0.023034 -0.023036 -0.002985 -0.000388 3 H 0.390121 -0.023034 0.499938 -0.023031 0.003863 0.000010 4 H 0.390125 -0.023036 -0.023031 0.499885 -0.002989 0.003157 5 C -0.045919 -0.002985 0.003863 -0.002989 4.928795 0.390107 6 H -0.002992 -0.000388 0.000010 0.003157 0.390107 0.499904 7 H 0.003861 0.000010 -0.000192 0.000010 0.390115 -0.023035 8 H -0.002987 0.003153 0.000011 -0.000389 0.390116 -0.023038 9 C -0.045922 0.003862 -0.003004 -0.002978 -0.045918 -0.002999 10 H -0.002998 0.000011 0.003167 -0.000390 0.003862 0.000011 11 H 0.003861 -0.000192 0.000011 0.000010 -0.002984 -0.000387 12 H -0.002981 0.000010 -0.000388 0.003147 -0.002994 0.003160 13 C -0.045917 -0.002992 -0.002992 0.003863 -0.045947 0.003862 14 H 0.003862 0.000011 0.000010 -0.000192 -0.002988 0.000010 15 H -0.002989 -0.000390 0.003158 0.000010 0.003864 -0.000192 16 H -0.002991 0.003157 -0.000389 0.000010 -0.002992 0.000010 17 N 0.240684 -0.028836 -0.028847 -0.028845 0.240686 -0.028833 7 8 9 10 11 12 1 C 0.003861 -0.002987 -0.045922 -0.002998 0.003861 -0.002981 2 H 0.000010 0.003153 0.003862 0.000011 -0.000192 0.000010 3 H -0.000192 0.000011 -0.003004 0.003167 0.000011 -0.000388 4 H 0.000010 -0.000389 -0.002978 -0.000390 0.000010 0.003147 5 C 0.390115 0.390116 -0.045918 0.003862 -0.002984 -0.002994 6 H -0.023035 -0.023038 -0.002999 0.000011 -0.000387 0.003160 7 H 0.499893 -0.023040 -0.002979 0.000010 0.003146 -0.000390 8 H -0.023040 0.499911 0.003862 -0.000192 0.000010 0.000011 9 C -0.002979 0.003862 4.928762 0.390108 0.390120 0.390119 10 H 0.000010 -0.000192 0.390108 0.499930 -0.023034 -0.023043 11 H 0.003146 0.000010 0.390120 -0.023034 0.499876 -0.023033 12 H -0.000390 0.000011 0.390119 -0.023043 -0.023033 0.499890 13 C -0.002990 -0.002993 -0.045929 -0.002990 -0.002992 0.003862 14 H 0.003156 -0.000389 -0.003001 -0.000387 0.003163 0.000011 15 H 0.000010 0.000010 -0.002980 0.003149 -0.000391 0.000010 16 H -0.000389 0.003158 0.003863 0.000010 0.000011 -0.000192 17 N -0.028836 -0.028834 0.240685 -0.028841 -0.028836 -0.028837 13 14 15 16 17 1 C -0.045917 0.003862 -0.002989 -0.002991 0.240684 2 H -0.002992 0.000011 -0.000390 0.003157 -0.028836 3 H -0.002992 0.000010 0.003158 -0.000389 -0.028847 4 H 0.003863 -0.000192 0.000010 0.000010 -0.028845 5 C -0.045947 -0.002988 0.003864 -0.002992 0.240686 6 H 0.003862 0.000010 -0.000192 0.000010 -0.028833 7 H -0.002990 0.003156 0.000010 -0.000389 -0.028836 8 H -0.002993 -0.000389 0.000010 0.003158 -0.028834 9 C -0.045929 -0.003001 -0.002980 0.003863 0.240685 10 H -0.002990 -0.000387 0.003149 0.000010 -0.028841 11 H -0.002992 0.003163 -0.000391 0.000011 -0.028836 12 H 0.003862 0.000011 0.000010 -0.000192 -0.028837 13 C 4.928695 0.390118 0.390125 0.390114 0.240676 14 H 0.390118 0.499901 -0.023021 -0.023038 -0.028842 15 H 0.390125 -0.023021 0.499901 -0.023035 -0.028855 16 H 0.390114 -0.023038 -0.023035 0.499921 -0.028842 17 N 0.240676 -0.028842 -0.028855 -0.028842 6.780334 Mulliken atomic charges: 1 1 C -0.195575 2 H 0.181628 3 H 0.181589 4 H 0.181635 5 C -0.195693 6 H 0.181632 7 H 0.181641 8 H 0.181622 9 C -0.195667 10 H 0.181616 11 H 0.181642 12 H 0.181638 13 C -0.195572 14 H 0.181617 15 H 0.181614 16 H 0.181613 17 N -0.396979 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349276 5 C 0.349203 9 C 0.349229 13 C 0.349272 17 N -0.396979 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.1230 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8371 YY= -25.8381 ZZ= -25.8389 XY= -0.0001 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0009 YY= -0.0001 ZZ= -0.0009 XY= -0.0001 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3833 YYY= 0.4901 ZZZ= 0.5296 XYY= -0.6630 XXY= 0.0605 XXZ= -0.6195 XZZ= 0.2826 YZZ= -0.5483 YYZ= 0.0861 XYZ= -0.5011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -175.8059 YYYY= -174.3152 ZZZZ= -174.5094 XXXY= 2.8936 XXXZ= -4.3534 YYYX= -4.0311 YYYZ= 3.2142 ZZZX= 2.4900 ZZZY= -4.7384 XXYY= -56.7370 XXZZ= -56.5393 YYZZ= -58.0034 XXYZ= 1.5273 YYXZ= 1.8618 ZZXY= 1.1355 N-N= 2.130889028859D+02 E-N=-9.116382796636D+02 KE= 2.120117125444D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\C4H12N1(1+)\SCAN-USER-1\25 -Feb-2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\[N(CH3)4]+ opti misation\\1,1\C,0.2334598594,-0.5021671671,1.4042502942\H,-0.375026363 3,-1.3920401173,1.5666358693\H,1.289760605,-0.7453131816,1.5207254043\ H,-0.0504413238,0.2786716889,2.1100535112\C,-1.4596249031,0.3416901207 ,-0.1761205184\H,-1.7301277574,1.1161523371,0.5419500432\H,-1.61756726 74,0.702930042,-1.1925687823\H,-2.0555295736,-0.5543359591,-0.00126508 92\C,0.8377886257,1.2325337579,-0.2392417873\H,1.8890807822,0.97571891 99,-0.1075530116\H,0.6639127027,1.5857076586,-1.2558804562\H,0.5482670 192,2.0008849923,0.4779337475\C,0.3885314045,-1.0722337396,-0.98880540 7\H,0.2163154023,-0.6997971175,-1.9988274735\H,1.4434465154,-1.3115296 991,-0.8532849674\H,-0.2217922697,-1.9572121369,-0.8076856028\N,-0.000 0124582,-0.0000233993,0.0000562262\\Version=EM64L-G09RevC.01\State=1-A \HF=-214.1812685\RMSD=1.199e-09\RMSF=2.534e-05\Dipole=-0.0000544,-0.00 00052,0.0000324\Quadrupole=0.0004054,-0.0002514,-0.000154,0.000347,0.0 004727,-0.0002293\PG=C01 [X(C4H12N1)]\\@ EDUCATION IS NOT TRAINING BUT RATHER THE PROCESS THAT EQUIPS YOU TO ENTERTAIN YOURSELF, A FRIEND, OR AN IDEA. -- WALLACE STERLING Job cpu time: 0 days 0 hours 13 minutes 8.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:53:14 2013.