Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66198/Gau-13454.inp -scrdir=/home/scan-user-1/run/66198/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 13455. 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 19-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2955669.cx1b/rwf ----------------------------------------- # opt b3lyp/6-31+g(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=111,11=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=111,11=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; ------------------- Title Card Required ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 1.76457 1.35221 2.15211 H 2.83457 1.35203 2.1522 H 1.40808 2.36108 2.15201 H 1.40774 0.84793 3.02576 C 1.76457 1.35221 -0.3627 H 2.83457 1.35389 -0.36173 H 1.4095 0.84668 -1.23635 H 1.40632 2.36046 -0.36368 C -0.28877 0.62627 0.8947 H -0.64544 0.12208 0.02093 H -0.64544 0.12167 1.76823 H -0.64542 1.63508 0.89494 C 1.76455 -0.82568 0.8947 H 2.83455 -0.82569 0.89452 H 1.40802 -1.33002 1.76844 H 1.40772 -1.33013 0.02114 N 1.25123 0.62626 0.8947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4713 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -60.0111 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9889 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 59.9889 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0111 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 179.9889 estimate D2E/DX2 ! ! D7 D(4,1,17,5) 179.9889 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9889 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -60.0111 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.8889 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.8889 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.1111 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.8889 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.1111 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.8889 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.1111 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.8889 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.8889 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 179.9866 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 59.9866 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0134 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -60.0134 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 179.9866 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9866 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 59.9866 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -60.0134 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9866 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.0104 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 59.9897 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 179.9897 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.9897 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 179.9897 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -60.0103 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.9897 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -60.0103 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 59.9897 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 1.764572 1.352211 2.152105 2 1 0 2.834572 1.352029 2.152203 3 1 0 1.408077 2.361078 2.152007 4 1 0 1.407739 0.847926 3.025756 5 6 0 1.764572 1.352211 -0.362705 6 1 0 2.834570 1.353893 -0.361727 7 1 0 1.409497 0.846684 -1.236355 8 1 0 1.406321 2.360455 -0.363684 9 6 0 -0.288770 0.626274 0.894700 10 1 0 -0.645443 0.122080 0.020931 11 1 0 -0.645443 0.121671 1.768234 12 1 0 -0.645425 1.635084 0.894936 13 6 0 1.764545 -0.825677 0.894700 14 1 0 2.834545 -0.825690 0.894518 15 1 0 1.408021 -1.330023 1.768443 16 1 0 1.407724 -1.330128 0.021140 17 7 0 1.251230 0.626255 0.894700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.733068 2.732888 3.444315 0.000000 6 H 2.732078 2.513930 3.060746 3.710376 1.070000 7 H 3.444314 3.710597 3.711386 4.262112 1.070000 8 H 2.733879 3.063741 2.515692 3.711611 1.070000 9 C 2.514809 3.444314 2.733067 2.732888 2.514809 10 H 3.444314 4.262112 3.711003 3.710982 2.732869 11 H 2.733086 3.711026 3.062542 2.514829 3.444314 12 H 2.732869 3.710959 2.514789 3.061943 2.733086 13 C 2.514809 2.732887 3.444314 2.733067 2.514809 14 H 2.733061 2.514802 3.711008 3.062506 2.732893 15 H 2.732893 3.061980 3.710976 2.514816 3.444314 16 H 3.444314 3.710969 4.262112 3.711016 2.733061 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 3.444313 2.733878 2.732078 0.000000 10 H 3.711372 2.515670 3.060717 1.070000 0.000000 11 H 4.262111 3.711600 3.710386 1.070000 1.747303 12 H 3.710611 3.063769 2.513951 1.070000 1.747303 13 C 2.733877 2.732077 3.444313 2.514810 2.733086 14 H 2.515697 3.060754 3.711390 3.444314 3.711030 15 H 3.711612 3.710372 4.262111 2.733061 3.062534 16 H 3.063731 2.513923 3.710593 2.732894 2.514837 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732869 3.444314 0.000000 14 H 3.710955 4.262112 1.070000 0.000000 15 H 2.514782 3.710999 1.070000 1.747303 0.000000 16 H 3.061953 3.710987 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873700 -0.172788 -1.256341 2 1 0 -1.309750 -1.149906 -1.255907 3 1 0 -1.649584 0.564031 -1.255298 4 1 0 -0.268816 -0.052542 -2.130730 5 6 0 -0.870635 -0.172788 1.258467 6 1 0 -1.308388 -1.149144 1.258022 7 1 0 -0.263205 -0.054653 2.131377 8 1 0 -1.645235 0.565380 1.260390 9 6 0 0.627809 1.406220 -0.000765 10 1 0 1.234674 1.526357 0.872266 11 1 0 1.232918 1.526191 -0.875037 12 1 0 -0.147959 2.143162 -0.000056 13 6 0 1.116526 -1.060645 -0.001361 14 1 0 0.680321 -2.037694 -0.000647 15 1 0 1.721339 -0.940705 -0.875841 16 1 0 1.723686 -0.940477 0.871460 17 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31+G(d,p) (6D, 7F) There are 155 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. 155 basis functions, 244 primitive gaussians, 155 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242936889 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (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=75227012. SCF Done: E(RB3LYP) = -214.177325380 A.U. after 8 cycles Convg = 0.5435D-08 -V/T = 2.0095 ********************************************************************** 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) (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 -- -14.65052 -10.41017 -10.41016 -10.41016 -10.41015 Alpha occ. eigenvalues -- -1.17769 -0.92405 -0.92405 -0.92405 -0.81586 Alpha occ. eigenvalues -- -0.69628 -0.69628 -0.69628 -0.62438 -0.62438 Alpha occ. eigenvalues -- -0.58641 -0.58641 -0.58640 -0.57909 -0.57909 Alpha occ. eigenvalues -- -0.57909 Alpha virt. eigenvalues -- -0.15409 -0.13353 -0.11046 -0.11046 -0.11046 Alpha virt. eigenvalues -- -0.10256 -0.10256 -0.10256 -0.06839 -0.06838 Alpha virt. eigenvalues -- -0.03442 -0.03442 -0.03441 -0.02590 -0.02590 Alpha virt. eigenvalues -- -0.02590 0.00275 0.00276 0.00646 0.00973 Alpha virt. eigenvalues -- 0.00973 0.00973 0.03886 0.03886 0.03887 Alpha virt. eigenvalues -- 0.11055 0.11055 0.11055 0.11982 0.12288 Alpha virt. eigenvalues -- 0.12288 0.12289 0.20094 0.20095 0.20095 Alpha virt. eigenvalues -- 0.34978 0.41376 0.41376 0.45482 0.45482 Alpha virt. eigenvalues -- 0.45482 0.49076 0.54767 0.54768 0.54768 Alpha virt. eigenvalues -- 0.63094 0.63094 0.63095 0.73603 0.73604 Alpha virt. eigenvalues -- 0.73607 0.78988 0.78988 0.78988 0.79623 Alpha virt. eigenvalues -- 0.79623 0.85274 0.85274 0.85275 0.92825 Alpha virt. eigenvalues -- 0.96666 0.96666 0.96667 1.05435 1.05435 Alpha virt. eigenvalues -- 1.05948 1.27342 1.27343 1.27345 1.28924 Alpha virt. eigenvalues -- 1.28924 1.28925 1.64286 1.64286 1.64287 Alpha virt. eigenvalues -- 1.64630 1.64631 1.65159 1.75645 1.75645 Alpha virt. eigenvalues -- 1.75646 1.84038 1.84038 1.84039 1.84676 Alpha virt. eigenvalues -- 1.90840 1.90841 1.90841 1.97360 1.97360 Alpha virt. eigenvalues -- 1.97360 1.97434 1.97434 1.99767 2.19204 Alpha virt. eigenvalues -- 2.19204 2.19204 2.22329 2.22329 2.22330 Alpha virt. eigenvalues -- 2.41709 2.41709 2.51619 2.51619 2.51619 Alpha virt. eigenvalues -- 2.53461 2.53462 2.53462 2.55478 2.71294 Alpha virt. eigenvalues -- 2.71294 2.71295 2.72869 2.72869 2.79585 Alpha virt. eigenvalues -- 2.79585 2.79585 3.14326 3.14998 3.14998 Alpha virt. eigenvalues -- 3.14998 3.26263 3.26264 3.26264 3.29290 Alpha virt. eigenvalues -- 3.29290 3.29291 3.35590 3.35590 3.96284 Alpha virt. eigenvalues -- 4.39436 4.39436 4.39438 4.40073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.222027 0.403879 0.403839 0.403879 -0.112563 -0.014390 2 H 0.403879 0.470267 -0.022463 -0.022457 -0.014430 0.001130 3 H 0.403839 -0.022463 0.470244 -0.022462 -0.014374 -0.000308 4 H 0.403879 -0.022457 -0.022462 0.470249 0.014315 0.000077 5 C -0.112563 -0.014430 -0.014374 0.014315 5.222031 0.403858 6 H -0.014390 0.001130 -0.000308 0.000077 0.403858 0.470257 7 H 0.014316 0.000076 0.000076 -0.000135 0.403881 -0.022458 8 H -0.014414 -0.000302 0.001124 0.000075 0.403859 -0.022463 9 C -0.112587 0.014318 -0.014413 -0.014401 -0.112586 0.014316 10 H 0.014318 -0.000135 0.000076 0.000076 -0.014378 0.000076 11 H -0.014407 0.000076 -0.000304 0.001127 0.014320 -0.000135 12 H -0.014395 0.000076 0.001127 -0.000305 -0.014433 0.000076 13 C -0.112514 -0.014396 0.014313 -0.014405 -0.112514 -0.014416 14 H -0.014416 0.001126 0.000076 -0.000304 -0.014378 0.001123 15 H -0.014401 -0.000305 0.000076 0.001127 0.014318 0.000075 16 H 0.014320 0.000076 -0.000135 0.000076 -0.014430 -0.000302 17 N 0.188883 -0.026367 -0.026337 -0.026380 0.188883 -0.026356 7 8 9 10 11 12 1 C 0.014316 -0.014414 -0.112587 0.014318 -0.014407 -0.014395 2 H 0.000076 -0.000302 0.014318 -0.000135 0.000076 0.000076 3 H 0.000076 0.001124 -0.014413 0.000076 -0.000304 0.001127 4 H -0.000135 0.000075 -0.014401 0.000076 0.001127 -0.000305 5 C 0.403881 0.403859 -0.112586 -0.014378 0.014320 -0.014433 6 H -0.022458 -0.022463 0.014316 0.000076 -0.000135 0.000076 7 H 0.470250 -0.022460 -0.014413 0.001124 0.000075 -0.000301 8 H -0.022460 0.470252 -0.014391 -0.000308 0.000077 0.001130 9 C -0.014413 -0.014391 5.222108 0.403840 0.403862 0.403900 10 H 0.001124 -0.000308 0.403840 0.470245 -0.022463 -0.022459 11 H 0.000075 0.000077 0.403862 -0.022463 0.470255 -0.022457 12 H -0.000301 0.001130 0.403900 -0.022459 -0.022457 0.470250 13 C -0.014394 0.014315 -0.112568 -0.014415 -0.014405 0.014323 14 H -0.000307 0.000076 0.014322 0.000076 0.000076 -0.000135 15 H 0.000077 -0.000135 -0.014411 -0.000304 0.001128 0.000076 16 H 0.001130 0.000076 -0.014400 0.001128 -0.000305 0.000076 17 N -0.026381 -0.026347 0.188900 -0.026343 -0.026356 -0.026387 13 14 15 16 17 1 C -0.112514 -0.014416 -0.014401 0.014320 0.188883 2 H -0.014396 0.001126 -0.000305 0.000076 -0.026367 3 H 0.014313 0.000076 0.000076 -0.000135 -0.026337 4 H -0.014405 -0.000304 0.001127 0.000076 -0.026380 5 C -0.112514 -0.014378 0.014318 -0.014430 0.188883 6 H -0.014416 0.001123 0.000075 -0.000302 -0.026356 7 H -0.014394 -0.000307 0.000077 0.001130 -0.026381 8 H 0.014315 0.000076 -0.000135 0.000076 -0.026347 9 C -0.112568 0.014322 -0.014411 -0.014400 0.188900 10 H -0.014415 0.000076 -0.000304 0.001128 -0.026343 11 H -0.014405 0.000076 0.001128 -0.000305 -0.026356 12 H 0.014323 -0.000135 0.000076 0.000076 -0.026387 13 C 5.221848 0.403857 0.403860 0.403879 0.188898 14 H 0.403857 0.470253 -0.022461 -0.022460 -0.026367 15 H 0.403860 -0.022461 0.470275 -0.022465 -0.026349 16 H 0.403879 -0.022460 -0.022465 0.470284 -0.026358 17 N 0.188898 -0.026367 -0.026349 -0.026358 7.113392 Mulliken atomic charges: 1 1 C -0.241374 2 H 0.209831 3 H 0.209844 4 H 0.209846 5 C -0.241378 6 H 0.209841 7 H 0.209846 8 H 0.209836 9 C -0.241398 10 H 0.209846 11 H 0.209837 12 H 0.209840 13 C -0.241267 14 H 0.209845 15 H 0.209820 16 H 0.209811 17 N -0.552627 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.388148 5 C 0.388145 9 C 0.388125 13 C 0.388209 17 N -0.552627 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 458.1950 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.6314 YY= -25.6313 ZZ= -25.6312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0001 YY= 0.0000 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2366 YYY= 1.1902 ZZZ= 0.0077 XYY= 1.8380 XXY= -0.7776 XXZ= -0.0047 XZZ= -2.0746 YZZ= -0.4121 YYZ= -0.0030 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -184.7615 YYYY= -175.1595 ZZZZ= -175.8956 XXXY= -3.7263 XXXZ= 0.0217 YYYX= 1.7516 YYYZ= 0.0043 ZZZX= -0.0098 ZZZY= -0.0138 XXYY= -56.2985 XXZZ= -55.5620 YYZZ= -65.1627 XXYZ= 0.0095 YYXZ= -0.0119 ZZXY= 1.9745 N-N= 2.108242936889D+02 E-N=-9.072641786313D+02 KE= 2.121587343008D+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 -0.007559018 -0.010699956 -0.018584622 2 1 0.014580638 -0.001601899 -0.002765838 3 1 -0.006392836 0.013193934 -0.002757967 4 1 -0.006378347 -0.009018787 0.010075864 5 6 -0.007554719 -0.010702707 0.018585441 6 1 0.014581558 -0.001581216 0.002777204 7 1 -0.006359486 -0.009031630 -0.010076721 8 1 -0.006410848 0.013187078 0.002745436 9 6 0.022758549 -0.000061485 -0.000002880 10 1 -0.001857668 -0.007369043 -0.012833209 11 1 -0.001856727 -0.007376491 0.012828902 12 1 -0.001842430 0.014835078 0.000004531 13 6 -0.007610311 0.021386304 0.000001213 14 1 0.014585443 0.003188900 -0.000003148 15 1 -0.006349436 -0.004170290 0.012840366 16 1 -0.006353980 -0.004172154 -0.012836498 17 7 0.000019618 -0.000005638 0.000001927 ------------------------------------------------------------------- Cartesian Forces: Max 0.022758549 RMS 0.009642165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017213823 RMS 0.006972763 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 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 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 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.20814934D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03832827 RMS(Int)= 0.00033273 Iteration 2 RMS(Cart)= 0.00044535 RMS(Int)= 0.00010519 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01458 0.00000 0.03793 0.03793 2.05994 R2 2.02201 0.01457 0.00000 0.03791 0.03791 2.05991 R3 2.02201 0.01460 0.00000 0.03799 0.03799 2.06000 R4 2.91018 -0.01721 0.00000 -0.05788 -0.05788 2.85230 R5 2.02201 0.01458 0.00000 0.03793 0.03793 2.05994 R6 2.02201 0.01461 0.00000 0.03800 0.03800 2.06000 R7 2.02201 0.01457 0.00000 0.03791 0.03791 2.05991 R8 2.91018 -0.01720 0.00000 -0.05787 -0.05787 2.85231 R9 2.02201 0.01457 0.00000 0.03791 0.03791 2.05992 R10 2.02201 0.01457 0.00000 0.03791 0.03791 2.05992 R11 2.02201 0.01460 0.00000 0.03798 0.03798 2.05999 R12 2.91018 -0.01720 0.00000 -0.05787 -0.05787 2.85231 R13 2.02201 0.01459 0.00000 0.03795 0.03795 2.05996 R14 2.02201 0.01457 0.00000 0.03789 0.03789 2.05990 R15 2.02201 0.01456 0.00000 0.03789 0.03789 2.05990 R16 2.91018 -0.01721 0.00000 -0.05791 -0.05791 2.85227 A1 1.91063 0.00324 0.00000 0.01894 0.01875 1.92938 A2 1.91063 0.00323 0.00000 0.01879 0.01860 1.92923 A3 1.91063 -0.00322 0.00000 -0.01868 -0.01886 1.89177 A4 1.91063 0.00323 0.00000 0.01867 0.01847 1.92910 A5 1.91063 -0.00324 0.00000 -0.01884 -0.01903 1.89160 A6 1.91063 -0.00324 0.00000 -0.01889 -0.01908 1.89155 A7 1.91063 0.00323 0.00000 0.01879 0.01859 1.92923 A8 1.91063 0.00324 0.00000 0.01894 0.01874 1.92938 A9 1.91063 -0.00322 0.00000 -0.01868 -0.01887 1.89177 A10 1.91063 0.00323 0.00000 0.01867 0.01846 1.92910 A11 1.91063 -0.00324 0.00000 -0.01889 -0.01908 1.89155 A12 1.91063 -0.00324 0.00000 -0.01883 -0.01902 1.89161 A13 1.91063 0.00323 0.00000 0.01896 0.01877 1.92940 A14 1.91063 0.00322 0.00000 0.01864 0.01844 1.92907 A15 1.91063 -0.00321 0.00000 -0.01859 -0.01878 1.89185 A16 1.91063 0.00322 0.00000 0.01864 0.01844 1.92907 A17 1.91063 -0.00321 0.00000 -0.01860 -0.01879 1.89184 A18 1.91063 -0.00326 0.00000 -0.01904 -0.01923 1.89140 A19 1.91063 0.00323 0.00000 0.01875 0.01855 1.92918 A20 1.91063 0.00323 0.00000 0.01875 0.01855 1.92918 A21 1.91063 -0.00322 0.00000 -0.01874 -0.01894 1.89170 A22 1.91063 0.00328 0.00000 0.01913 0.01893 1.92956 A23 1.91063 -0.00326 0.00000 -0.01894 -0.01914 1.89150 A24 1.91063 -0.00326 0.00000 -0.01893 -0.01913 1.89151 A25 1.91063 0.00004 0.00000 0.00025 0.00025 1.91089 A26 1.91063 -0.00002 0.00000 -0.00021 -0.00021 1.91042 A27 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 -0.00002 0.00000 -0.00020 -0.00020 1.91043 A29 1.91063 -0.00001 0.00000 -0.00002 -0.00002 1.91061 A30 1.91063 0.00003 0.00000 0.00019 0.00019 1.91083 D1 -1.04739 0.00000 0.00000 0.00038 0.00038 -1.04701 D2 3.14140 0.00002 0.00000 0.00060 0.00060 -3.14119 D3 1.04700 0.00000 0.00000 0.00050 0.00050 1.04750 D4 1.04700 0.00001 0.00000 0.00060 0.00060 1.04760 D5 -1.04739 0.00003 0.00000 0.00082 0.00082 -1.04657 D6 3.14140 0.00001 0.00000 0.00073 0.00072 -3.14106 D7 3.14140 0.00000 0.00000 0.00036 0.00036 -3.14142 D8 1.04700 0.00002 0.00000 0.00058 0.00058 1.04759 D9 -1.04739 0.00000 0.00000 0.00049 0.00049 -1.04690 D10 1.04526 0.00001 0.00000 0.00000 0.00000 1.04525 D11 3.13965 -0.00001 0.00000 -0.00023 -0.00023 3.13942 D12 -1.04914 0.00001 0.00000 -0.00013 -0.00013 -1.04927 D13 3.13965 0.00001 0.00000 0.00001 0.00001 3.13966 D14 -1.04914 -0.00001 0.00000 -0.00022 -0.00022 -1.04936 D15 1.04526 0.00001 0.00000 -0.00012 -0.00012 1.04514 D16 -1.04914 -0.00001 0.00000 -0.00023 -0.00023 -1.04936 D17 1.04526 -0.00003 0.00000 -0.00045 -0.00045 1.04481 D18 3.13965 -0.00001 0.00000 -0.00035 -0.00035 3.13930 D19 3.14136 -0.00001 0.00000 -0.00023 -0.00022 3.14114 D20 1.04696 -0.00002 0.00000 -0.00028 -0.00028 1.04668 D21 -1.04743 -0.00002 0.00000 -0.00026 -0.00025 -1.04769 D22 -1.04743 0.00002 0.00000 0.00022 0.00021 -1.04722 D23 3.14136 0.00001 0.00000 0.00016 0.00015 3.14151 D24 1.04696 0.00001 0.00000 0.00019 0.00018 1.04715 D25 1.04696 0.00001 0.00000 -0.00001 -0.00001 1.04696 D26 -1.04743 -0.00001 0.00000 -0.00007 -0.00007 -1.04750 D27 3.14136 0.00000 0.00000 -0.00004 -0.00004 3.14132 D28 -1.04738 -0.00002 0.00000 -0.00016 -0.00016 -1.04754 D29 1.04702 0.00001 0.00000 0.00013 0.00013 1.04714 D30 3.14141 0.00000 0.00000 -0.00001 -0.00001 3.14140 D31 1.04702 -0.00002 0.00000 -0.00028 -0.00028 1.04673 D32 3.14141 0.00001 0.00000 0.00001 0.00001 3.14142 D33 -1.04738 -0.00001 0.00000 -0.00013 -0.00013 -1.04751 D34 3.14141 -0.00001 0.00000 -0.00005 -0.00005 3.14136 D35 -1.04738 0.00002 0.00000 0.00024 0.00024 -1.04714 D36 1.04702 0.00001 0.00000 0.00010 0.00010 1.04711 Item Value Threshold Converged? Maximum Force 0.017214 0.000450 NO RMS Force 0.006973 0.000300 NO Maximum Displacement 0.093523 0.001800 NO RMS Displacement 0.038693 0.001200 NO Predicted change in Energy=-6.277203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754294 1.337640 2.127209 2 1 0 2.844175 1.327639 2.109402 3 1 0 1.380776 2.361555 2.109514 4 1 0 1.381307 0.809763 3.005023 5 6 0 1.754335 1.337615 -0.337812 6 1 0 2.844215 1.329191 -0.319061 7 1 0 1.382867 0.808670 -1.215628 8 1 0 1.379339 2.361004 -0.321074 9 6 0 -0.258023 0.626447 0.894683 10 1 0 -0.602094 0.109754 -0.001352 11 1 0 -0.602104 0.109290 1.790445 12 1 0 -0.601376 1.661060 0.894950 13 6 0 1.754492 -0.796854 0.894720 14 1 0 2.844378 -0.776199 0.894531 15 1 0 1.381636 -1.293135 1.790766 16 1 0 1.381328 -1.293282 -0.001114 17 7 0 1.251356 0.626176 0.894699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090072 0.000000 3 H 1.090060 1.791791 0.000000 4 H 1.090106 1.791735 1.791645 0.000000 5 C 2.465021 2.678938 2.679068 3.404750 0.000000 6 H 2.678103 2.428464 3.017516 3.668711 1.090073 7 H 3.404750 3.668866 3.669881 4.220652 1.090107 8 H 2.679917 3.020067 2.430589 3.670051 1.090059 9 C 2.464617 3.404533 2.678074 2.678534 2.464628 10 H 3.404561 4.220817 3.668533 3.669084 2.678359 11 H 2.678594 3.669189 3.017667 2.428946 3.404565 12 H 2.678104 3.668499 2.427918 3.017970 2.678375 13 C 2.464770 2.678868 3.404546 2.678407 2.464770 14 H 2.678823 2.429413 3.669307 3.018282 2.678633 15 H 2.678254 3.018113 3.668564 2.428292 3.404496 16 H 3.404499 3.669255 4.220496 3.668740 2.678455 17 N 1.509373 2.122411 2.122278 2.122276 1.509377 6 7 8 9 10 6 H 0.000000 7 H 1.791735 0.000000 8 H 1.791788 1.791642 0.000000 9 C 3.404542 2.679391 2.677258 0.000000 10 H 3.669470 2.429613 3.016028 1.090061 0.000000 11 H 4.220816 3.669566 3.668085 1.090061 1.791797 12 H 3.668249 3.019657 2.427317 1.090099 1.791621 13 C 2.679707 2.677570 3.404551 2.464955 2.679251 14 H 2.430118 3.016720 3.669616 3.404748 3.669563 15 H 3.669755 3.668241 4.220499 2.678851 3.019101 16 H 3.019685 2.427602 3.668268 2.678672 2.429501 17 N 2.122415 2.122282 2.122290 1.509379 2.122469 11 12 13 14 15 11 H 0.000000 12 H 1.791620 0.000000 13 C 2.678986 3.404622 0.000000 14 H 3.669468 4.220599 1.090082 0.000000 15 H 2.429408 3.669072 1.090053 1.791668 0.000000 16 H 3.018425 3.669084 1.090051 1.791668 1.791880 17 N 2.122462 2.122168 1.509357 2.122352 2.122184 16 17 16 H 0.000000 17 N 2.122191 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 -1.229270 0.002753 0.875849 2 1 0 -1.145341 -0.817392 1.588993 3 1 0 -1.278029 0.959099 1.396671 4 1 0 -2.104559 -0.131369 0.240072 5 6 0 1.228997 0.184085 0.856690 6 1 0 1.276401 -0.637709 1.571301 7 1 0 2.104664 0.177304 0.207465 8 1 0 1.145834 1.138656 1.376408 9 6 0 -0.091035 1.128579 -0.997990 10 1 0 0.803928 1.110741 -1.620048 11 1 0 -0.982938 0.978599 -1.606470 12 1 0 -0.156344 2.068111 -0.449054 13 6 0 0.091312 -1.315468 -0.734569 14 1 0 0.156358 -2.116681 0.001708 15 1 0 -0.803504 -1.430176 -1.346420 16 1 0 0.983452 -1.298194 -1.360668 17 7 0 0.000008 -0.000097 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6276701 4.6275735 4.6264810 Standard basis: 6-31+G(d,p) (6D, 7F) There are 155 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. 155 basis functions, 244 primitive gaussians, 155 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.2858762903 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 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) (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= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=75227012. SCF Done: E(RB3LYP) = -214.182847684 A.U. after 11 cycles Convg = 0.1111D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000888372 -0.001179248 -0.002103264 2 1 0.000125178 0.000740621 0.001256013 3 1 0.000655376 0.000365367 0.001260580 4 1 0.000662395 0.000901910 0.000919238 5 6 -0.000854946 -0.001192873 0.002023488 6 1 0.000088596 0.000696540 -0.001239242 7 1 0.000676173 0.000929295 -0.000900245 8 1 0.000659894 0.000348898 -0.001242962 9 6 0.002505645 0.000043682 -0.000035142 10 1 -0.001379835 0.000160038 0.000322588 11 1 -0.001389879 0.000180898 -0.000328281 12 1 -0.001415131 -0.000390917 0.000015079 13 6 -0.000832791 0.002438041 -0.000040216 14 1 0.000118269 -0.001443388 0.000025994 15 1 0.000650159 -0.001307779 -0.000330984 16 1 0.000603697 -0.001274703 0.000341986 17 7 0.000015572 -0.000016383 0.000055371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505645 RMS 0.001001348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001679200 RMS 0.000904966 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= -5.52D-03 DEPred=-6.28D-03 R= 8.80D-01 SS= 1.41D+00 RLast= 1.98D-01 DXNew= 5.0454D-01 5.9364D-01 Trust test= 8.80D-01 RLast= 1.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04734 0.04735 0.05914 0.05916 0.05916 Eigenvalues --- 0.05917 0.05918 0.05918 0.05918 0.05918 Eigenvalues --- 0.14382 0.14387 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17401 0.28519 Eigenvalues --- 0.28519 0.28519 0.30323 0.36385 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 RFO step: Lambda=-2.47256785D-04 EMin= 2.29999648D-03 Quartic linear search produced a step of -0.07909. Iteration 1 RMS(Cart)= 0.00817319 RMS(Int)= 0.00002970 Iteration 2 RMS(Cart)= 0.00002621 RMS(Int)= 0.00001275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05994 0.00010 -0.00300 0.00419 0.00119 2.06113 R2 2.05991 0.00010 -0.00300 0.00418 0.00118 2.06110 R3 2.06000 0.00008 -0.00300 0.00414 0.00113 2.06113 R4 2.85230 0.00166 0.00458 -0.00069 0.00388 2.85619 R5 2.05994 0.00006 -0.00300 0.00409 0.00109 2.06103 R6 2.06000 0.00004 -0.00300 0.00406 0.00105 2.06106 R7 2.05991 0.00008 -0.00300 0.00414 0.00114 2.06106 R8 2.85231 0.00167 0.00458 -0.00068 0.00390 2.85621 R9 2.05992 0.00009 -0.00300 0.00417 0.00117 2.06109 R10 2.05992 0.00008 -0.00300 0.00415 0.00115 2.06107 R11 2.05999 0.00008 -0.00300 0.00413 0.00113 2.06112 R12 2.85231 0.00168 0.00458 -0.00064 0.00394 2.85625 R13 2.05996 0.00009 -0.00300 0.00417 0.00117 2.06112 R14 2.05990 0.00010 -0.00300 0.00419 0.00119 2.06109 R15 2.05990 0.00009 -0.00300 0.00417 0.00117 2.06107 R16 2.85227 0.00168 0.00458 -0.00065 0.00393 2.85620 A1 1.92938 -0.00151 -0.00148 -0.00674 -0.00824 1.92114 A2 1.92923 -0.00150 -0.00147 -0.00668 -0.00818 1.92105 A3 1.89177 0.00156 0.00149 0.00688 0.00835 1.90012 A4 1.92910 -0.00149 -0.00146 -0.00650 -0.00799 1.92111 A5 1.89160 0.00158 0.00151 0.00704 0.00852 1.90012 A6 1.89155 0.00155 0.00151 0.00685 0.00834 1.89989 A7 1.92923 -0.00149 -0.00147 -0.00670 -0.00819 1.92104 A8 1.92938 -0.00148 -0.00148 -0.00655 -0.00805 1.92132 A9 1.89177 0.00151 0.00149 0.00656 0.00803 1.89980 A10 1.92910 -0.00149 -0.00146 -0.00644 -0.00793 1.92117 A11 1.89155 0.00158 0.00151 0.00702 0.00850 1.90006 A12 1.89161 0.00156 0.00150 0.00695 0.00843 1.90004 A13 1.92940 -0.00148 -0.00148 -0.00666 -0.00816 1.92124 A14 1.92907 -0.00148 -0.00146 -0.00640 -0.00788 1.92119 A15 1.89185 0.00152 0.00149 0.00668 0.00814 1.89999 A16 1.92907 -0.00150 -0.00146 -0.00663 -0.00811 1.92096 A17 1.89184 0.00153 0.00149 0.00670 0.00817 1.90001 A18 1.89140 0.00159 0.00152 0.00714 0.00864 1.90005 A19 1.92918 -0.00152 -0.00147 -0.00673 -0.00822 1.92096 A20 1.92918 -0.00147 -0.00147 -0.00637 -0.00786 1.92132 A21 1.89170 0.00155 0.00150 0.00691 0.00838 1.90008 A22 1.92956 -0.00153 -0.00150 -0.00690 -0.00842 1.92114 A23 1.89150 0.00162 0.00151 0.00718 0.00867 1.90016 A24 1.89151 0.00154 0.00151 0.00678 0.00827 1.89978 A25 1.91089 -0.00003 -0.00002 -0.00019 -0.00021 1.91068 A26 1.91042 0.00001 0.00002 0.00020 0.00022 1.91064 A27 1.91062 0.00003 0.00000 0.00023 0.00024 1.91085 A28 1.91043 0.00002 0.00002 0.00009 0.00010 1.91054 A29 1.91061 -0.00001 0.00000 -0.00018 -0.00017 1.91044 A30 1.91083 -0.00003 -0.00002 -0.00016 -0.00017 1.91065 D1 -1.04701 0.00001 -0.00003 0.00223 0.00220 -1.04481 D2 -3.14119 0.00000 -0.00005 0.00211 0.00207 -3.13912 D3 1.04750 0.00000 -0.00004 0.00204 0.00200 1.04950 D4 1.04760 0.00001 -0.00005 0.00216 0.00211 1.04972 D5 -1.04657 -0.00001 -0.00006 0.00204 0.00198 -1.04459 D6 -3.14106 0.00000 -0.00006 0.00197 0.00191 -3.13915 D7 -3.14142 0.00002 -0.00003 0.00235 0.00232 -3.13910 D8 1.04759 0.00000 -0.00005 0.00223 0.00219 1.04977 D9 -1.04690 0.00001 -0.00004 0.00216 0.00212 -1.04478 D10 1.04525 0.00001 0.00000 0.00150 0.00150 1.04675 D11 3.13942 0.00002 0.00002 0.00169 0.00170 3.14113 D12 -1.04927 -0.00001 0.00001 0.00144 0.00145 -1.04782 D13 3.13966 -0.00001 0.00000 0.00127 0.00127 3.14093 D14 -1.04936 0.00001 0.00002 0.00146 0.00148 -1.04788 D15 1.04514 -0.00002 0.00001 0.00121 0.00122 1.04636 D16 -1.04936 0.00001 0.00002 0.00158 0.00160 -1.04777 D17 1.04481 0.00003 0.00004 0.00177 0.00180 1.04661 D18 3.13930 0.00000 0.00003 0.00152 0.00155 3.14085 D19 3.14114 0.00000 0.00002 -0.00005 -0.00003 3.14110 D20 1.04668 0.00001 0.00002 0.00000 0.00003 1.04671 D21 -1.04769 0.00003 0.00002 0.00026 0.00028 -1.04740 D22 -1.04722 -0.00002 -0.00002 -0.00034 -0.00035 -1.04757 D23 3.14151 -0.00001 -0.00001 -0.00028 -0.00029 3.14122 D24 1.04715 0.00000 -0.00001 -0.00002 -0.00004 1.04711 D25 1.04696 -0.00002 0.00000 -0.00032 -0.00032 1.04663 D26 -1.04750 0.00000 0.00001 -0.00027 -0.00026 -1.04776 D27 3.14132 0.00001 0.00000 -0.00001 -0.00001 3.14131 D28 -1.04754 0.00002 0.00001 -0.00065 -0.00064 -1.04818 D29 1.04714 -0.00001 -0.00001 -0.00085 -0.00086 1.04628 D30 3.14140 0.00000 0.00000 -0.00095 -0.00095 3.14045 D31 1.04673 0.00002 0.00002 -0.00063 -0.00060 1.04613 D32 3.14142 -0.00001 0.00000 -0.00083 -0.00083 3.14060 D33 -1.04751 0.00000 0.00001 -0.00092 -0.00091 -1.04842 D34 3.14136 0.00000 0.00000 -0.00088 -0.00088 3.14048 D35 -1.04714 -0.00002 -0.00002 -0.00108 -0.00110 -1.04824 D36 1.04711 -0.00002 -0.00001 -0.00118 -0.00119 1.04593 Item Value Threshold Converged? Maximum Force 0.001679 0.000450 NO RMS Force 0.000905 0.000300 NO Maximum Displacement 0.021504 0.001800 NO RMS Displacement 0.008180 0.001200 NO Predicted change in Energy=-1.648482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754830 1.338950 2.128866 2 1 0 2.845470 1.335309 2.117942 3 1 0 1.383800 2.364548 2.119986 4 1 0 1.387650 0.815685 3.012615 5 6 0 1.755335 1.338492 -0.339333 6 1 0 2.845921 1.332950 -0.328664 7 1 0 1.387071 0.816125 -1.223110 8 1 0 1.385909 2.364643 -0.329905 9 6 0 -0.260199 0.626410 0.894401 10 1 0 -0.612611 0.110648 0.000321 11 1 0 -0.613096 0.110240 1.788040 12 1 0 -0.612755 1.658556 0.894686 13 6 0 1.754960 -0.798773 0.894812 14 1 0 2.845598 -0.787350 0.893926 15 1 0 1.386790 -1.303066 1.789087 16 1 0 1.384968 -1.303295 0.001429 17 7 0 1.251263 0.626262 0.894803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090701 0.000000 3 H 1.090685 1.787685 0.000000 4 H 1.090705 1.787648 1.787674 0.000000 5 C 2.468199 2.688234 2.690553 3.412341 0.000000 6 H 2.688860 2.446607 3.032800 3.682154 1.090652 7 H 3.412380 3.682270 3.684279 4.235725 1.090664 8 H 2.689555 3.030149 2.449892 3.683981 1.090665 9 C 2.468188 3.412443 2.688105 2.690364 2.468104 10 H 3.412360 4.235851 3.682214 3.684025 2.688891 11 H 2.689417 3.683926 3.029800 2.449535 3.412299 12 H 2.689016 3.682413 2.446633 3.032767 2.689441 13 C 2.468350 2.690644 3.412538 2.688212 2.467999 14 H 2.689982 2.450285 3.684364 3.030541 2.688644 15 H 2.689080 3.032642 3.682512 2.446656 3.412305 16 H 3.412365 3.684416 4.235723 3.682027 2.689299 17 N 1.511428 2.130802 2.130793 2.130636 1.511440 6 7 8 9 10 6 H 0.000000 7 H 1.787564 0.000000 8 H 1.787744 1.787659 0.000000 9 C 3.412193 2.689487 2.688875 0.000000 10 H 3.682892 2.448103 3.030449 1.090681 0.000000 11 H 4.235594 3.683201 3.682940 1.090669 1.787719 12 H 3.683075 3.032170 2.448028 1.090697 1.787710 13 C 2.689113 2.688649 3.412233 2.468200 2.689340 14 H 2.447528 3.029897 3.682868 3.412432 3.682953 15 H 3.682731 3.682975 4.235826 2.689965 3.032470 16 H 3.032017 2.447742 3.682872 2.688444 2.447357 17 N 2.130543 2.130738 2.130729 1.511461 2.130723 11 12 13 14 15 11 H 0.000000 12 H 1.787558 0.000000 13 C 2.689210 3.412410 0.000000 14 H 3.683432 4.235878 1.090698 0.000000 15 H 2.448873 3.683658 1.090683 1.787568 0.000000 16 H 3.030234 3.682576 1.090673 1.787789 1.787659 17 N 2.130724 2.130773 1.511435 2.130776 2.130826 16 17 16 H 0.000000 17 N 2.130535 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 -1.264351 -0.821445 -0.106392 2 1 0 -1.032694 -1.858768 0.138405 3 1 0 -2.001225 -0.427030 0.594357 4 1 0 -1.644101 -0.753485 -1.126593 5 6 0 0.540535 -0.087355 1.408700 6 1 0 0.757633 -1.131123 1.638786 7 1 0 1.452209 0.507726 1.474095 8 1 0 -0.209757 0.300102 2.098981 9 6 0 -0.306553 1.441961 -0.333474 10 1 0 0.611568 2.025231 -0.253247 11 1 0 -0.695256 1.493615 -1.351217 12 1 0 -1.050643 1.816267 0.370689 13 6 0 1.030411 -0.533120 -0.968764 14 1 0 1.244916 -1.572873 -0.718714 15 1 0 0.630406 -0.466649 -1.981269 16 1 0 1.937132 0.067126 -0.884329 17 7 0 -0.000063 -0.000054 -0.000053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6070303 4.6066206 4.6063026 Standard basis: 6-31+G(d,p) (6D, 7F) There are 155 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. 155 basis functions, 244 primitive gaussians, 155 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.8647532772 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 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) (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= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=75227012. SCF Done: E(RB3LYP) = -214.183006184 A.U. after 10 cycles Convg = 0.5577D-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 -0.000244266 -0.000399669 -0.000568344 2 1 -0.000206943 0.000031542 0.000050849 3 1 0.000116994 -0.000193682 0.000051014 4 1 0.000078545 0.000161820 -0.000124775 5 6 -0.000216221 -0.000325501 0.000592839 6 1 -0.000194982 0.000039364 -0.000045400 7 1 0.000064490 0.000139368 0.000148523 8 1 0.000100115 -0.000192949 -0.000077760 9 6 0.000623840 -0.000039698 0.000008795 10 1 0.000059573 0.000137759 0.000180045 11 1 0.000044993 0.000116537 -0.000168020 12 1 0.000027061 -0.000244265 0.000007718 13 6 -0.000213711 0.000589508 -0.000008842 14 1 -0.000237183 -0.000038657 0.000021334 15 1 0.000060779 0.000070837 -0.000198742 16 1 0.000131098 0.000075247 0.000195074 17 7 0.000005817 0.000072439 -0.000064309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623840 RMS 0.000219418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000756542 RMS 0.000188492 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= -1.59D-04 DEPred=-1.65D-04 R= 9.61D-01 SS= 1.41D+00 RLast= 4.21D-02 DXNew= 8.4853D-01 1.2639D-01 Trust test= 9.61D-01 RLast= 4.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00231 0.04732 Eigenvalues --- 0.04733 0.04736 0.05827 0.05827 0.05828 Eigenvalues --- 0.05828 0.05828 0.05829 0.05829 0.05829 Eigenvalues --- 0.14383 0.14385 0.15104 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16047 0.28519 Eigenvalues --- 0.28519 0.28519 0.34479 0.37168 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.29883847D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98430 0.01570 Iteration 1 RMS(Cart)= 0.00296491 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000791 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06113 -0.00021 -0.00002 -0.00045 -0.00047 2.06065 R2 2.06110 -0.00022 -0.00002 -0.00050 -0.00052 2.06058 R3 2.06113 -0.00021 -0.00002 -0.00046 -0.00048 2.06065 R4 2.85619 -0.00076 -0.00006 -0.00243 -0.00250 2.85369 R5 2.06103 -0.00020 -0.00002 -0.00044 -0.00046 2.06058 R6 2.06106 -0.00021 -0.00002 -0.00046 -0.00048 2.06058 R7 2.06106 -0.00022 -0.00002 -0.00049 -0.00050 2.06055 R8 2.85621 -0.00075 -0.00006 -0.00240 -0.00246 2.85375 R9 2.06109 -0.00023 -0.00002 -0.00053 -0.00055 2.06054 R10 2.06107 -0.00021 -0.00002 -0.00045 -0.00047 2.06059 R11 2.06112 -0.00024 -0.00002 -0.00055 -0.00057 2.06055 R12 2.85625 -0.00076 -0.00006 -0.00243 -0.00249 2.85376 R13 2.06112 -0.00024 -0.00002 -0.00054 -0.00056 2.06056 R14 2.06109 -0.00022 -0.00002 -0.00048 -0.00050 2.06059 R15 2.06107 -0.00024 -0.00002 -0.00055 -0.00056 2.06051 R16 2.85620 -0.00074 -0.00006 -0.00239 -0.00245 2.85375 A1 1.92114 -0.00007 0.00013 -0.00097 -0.00084 1.92030 A2 1.92105 -0.00006 0.00013 -0.00071 -0.00058 1.92047 A3 1.90012 0.00005 -0.00013 0.00079 0.00066 1.90078 A4 1.92111 -0.00007 0.00013 -0.00090 -0.00078 1.92034 A5 1.90012 0.00006 -0.00013 0.00081 0.00067 1.90080 A6 1.89989 0.00009 -0.00013 0.00105 0.00092 1.90081 A7 1.92104 -0.00004 0.00013 -0.00064 -0.00051 1.92053 A8 1.92132 -0.00007 0.00013 -0.00078 -0.00065 1.92067 A9 1.89980 0.00007 -0.00013 0.00094 0.00082 1.90062 A10 1.92117 -0.00007 0.00012 -0.00102 -0.00090 1.92027 A11 1.90006 0.00001 -0.00013 0.00051 0.00037 1.90043 A12 1.90004 0.00010 -0.00013 0.00105 0.00091 1.90096 A13 1.92124 -0.00001 0.00013 -0.00043 -0.00030 1.92094 A14 1.92119 -0.00004 0.00012 -0.00071 -0.00059 1.92060 A15 1.89999 0.00001 -0.00013 0.00056 0.00043 1.90043 A16 1.92096 -0.00005 0.00013 -0.00079 -0.00066 1.92030 A17 1.90001 0.00002 -0.00013 0.00056 0.00043 1.90044 A18 1.90005 0.00007 -0.00014 0.00086 0.00072 1.90077 A19 1.92096 -0.00003 0.00013 -0.00067 -0.00054 1.92042 A20 1.92132 -0.00005 0.00012 -0.00072 -0.00060 1.92073 A21 1.90008 0.00004 -0.00013 0.00068 0.00055 1.90063 A22 1.92114 -0.00004 0.00013 -0.00070 -0.00057 1.92057 A23 1.90016 0.00002 -0.00014 0.00057 0.00043 1.90060 A24 1.89978 0.00007 -0.00013 0.00088 0.00076 1.90053 A25 1.91068 0.00001 0.00000 0.00024 0.00025 1.91092 A26 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91085 -0.00002 0.00000 -0.00026 -0.00026 1.91059 A28 1.91054 0.00001 0.00000 0.00023 0.00022 1.91076 A29 1.91044 0.00001 0.00000 0.00008 0.00009 1.91053 A30 1.91065 -0.00002 0.00000 -0.00030 -0.00029 1.91036 D1 -1.04481 0.00000 -0.00003 -0.00321 -0.00324 -1.04805 D2 -3.13912 -0.00001 -0.00003 -0.00363 -0.00366 3.14040 D3 1.04950 0.00001 -0.00003 -0.00311 -0.00314 1.04636 D4 1.04972 -0.00001 -0.00003 -0.00344 -0.00347 1.04625 D5 -1.04459 -0.00003 -0.00003 -0.00386 -0.00389 -1.04849 D6 -3.13915 0.00000 -0.00003 -0.00334 -0.00337 3.14066 D7 -3.13910 -0.00001 -0.00004 -0.00343 -0.00347 3.14061 D8 1.04977 -0.00003 -0.00003 -0.00386 -0.00389 1.04588 D9 -1.04478 0.00000 -0.00003 -0.00334 -0.00337 -1.04816 D10 1.04675 0.00000 -0.00002 0.00041 0.00039 1.04714 D11 3.14113 0.00001 -0.00003 0.00070 0.00068 -3.14138 D12 -1.04782 0.00000 -0.00002 0.00053 0.00051 -1.04731 D13 3.14093 0.00000 -0.00002 0.00050 0.00048 3.14141 D14 -1.04788 0.00002 -0.00002 0.00079 0.00076 -1.04711 D15 1.04636 0.00001 -0.00002 0.00061 0.00059 1.04696 D16 -1.04777 -0.00002 -0.00003 0.00018 0.00015 -1.04761 D17 1.04661 0.00000 -0.00003 0.00047 0.00044 1.04705 D18 3.14085 -0.00001 -0.00002 0.00030 0.00027 3.14112 D19 3.14110 0.00001 0.00000 -0.00131 -0.00131 3.13979 D20 1.04671 -0.00001 0.00000 -0.00175 -0.00175 1.04496 D21 -1.04740 -0.00002 0.00000 -0.00181 -0.00181 -1.04921 D22 -1.04757 0.00002 0.00001 -0.00117 -0.00116 -1.04873 D23 3.14122 0.00000 0.00000 -0.00161 -0.00160 3.13962 D24 1.04711 -0.00001 0.00000 -0.00166 -0.00166 1.04545 D25 1.04663 0.00001 0.00001 -0.00129 -0.00128 1.04535 D26 -1.04776 -0.00001 0.00000 -0.00172 -0.00172 -1.04948 D27 3.14131 -0.00002 0.00000 -0.00178 -0.00178 3.13953 D28 -1.04818 0.00001 0.00001 0.00678 0.00679 -1.04138 D29 1.04628 0.00002 0.00001 0.00698 0.00699 1.05327 D30 3.14045 0.00003 0.00001 0.00712 0.00714 -3.13560 D31 1.04613 0.00001 0.00001 0.00672 0.00673 1.05286 D32 3.14060 0.00002 0.00001 0.00691 0.00692 -3.13567 D33 -1.04842 0.00002 0.00001 0.00706 0.00707 -1.04135 D34 3.14048 0.00001 0.00001 0.00673 0.00674 -3.13596 D35 -1.04824 0.00002 0.00002 0.00692 0.00694 -1.04130 D36 1.04593 0.00002 0.00002 0.00707 0.00709 1.05301 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.012550 0.001800 NO RMS Displacement 0.002965 0.001200 NO Predicted change in Energy=-5.524599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754933 1.338534 2.127418 2 1 0 2.845330 1.332447 2.118267 3 1 0 1.387174 2.365012 2.117572 4 1 0 1.385850 0.818081 3.011720 5 6 0 1.754089 1.337859 -0.338853 6 1 0 2.844449 1.332506 -0.329836 7 1 0 1.385192 0.815966 -1.222334 8 1 0 1.385270 2.363951 -0.330180 9 6 0 -0.258869 0.625942 0.895294 10 1 0 -0.612023 0.111550 0.001071 11 1 0 -0.611306 0.108644 1.788156 12 1 0 -0.612511 1.657398 0.897294 13 6 0 1.754730 -0.797307 0.894835 14 1 0 2.845063 -0.786345 0.900567 15 1 0 1.381597 -1.303714 1.785530 16 1 0 1.390661 -1.300631 -0.001288 17 7 0 1.251274 0.626439 0.894668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090452 0.000000 3 H 1.090412 1.786731 0.000000 4 H 1.090451 1.786872 1.786755 0.000000 5 C 2.466271 2.688544 2.687693 3.410587 0.000000 6 H 2.687969 2.448102 3.029773 3.682137 1.090411 7 H 3.410370 3.682169 3.681646 4.234054 1.090411 8 H 2.688479 3.031611 2.447753 3.682120 1.090398 9 C 2.466033 3.410405 2.688454 2.687243 2.466159 10 H 3.410180 4.233957 3.681638 3.681669 2.686609 11 H 2.688274 3.681711 3.032101 2.447252 3.410312 12 H 2.686945 3.681444 2.447149 3.027985 2.689044 13 C 2.465985 2.687386 3.410344 2.688262 2.465952 14 H 2.684895 2.443782 3.679346 3.026624 2.690469 15 H 2.690305 3.033574 3.683725 2.450627 3.410228 16 H 3.410172 3.679901 4.233971 3.683365 2.684708 17 N 1.510108 2.129942 2.129929 2.129964 1.510137 6 7 8 9 10 6 H 0.000000 7 H 1.786840 0.000000 8 H 1.786920 1.786672 0.000000 9 C 3.410390 2.687637 2.688058 0.000000 10 H 3.680684 2.445770 3.028567 1.090391 0.000000 11 H 4.233908 3.680946 3.682401 1.090419 1.787088 12 H 3.682659 3.031773 2.448886 1.090398 1.786858 13 C 2.687640 2.687306 3.410384 2.465811 2.688189 14 H 2.450187 3.034029 3.683761 3.410129 3.683308 15 H 3.682982 3.679715 4.234147 2.684627 3.026844 16 H 3.025698 2.443556 3.679315 2.690073 2.450511 17 N 2.129823 2.129683 2.130060 1.510144 2.129672 11 12 13 14 15 11 H 0.000000 12 H 1.786694 0.000000 13 C 2.686429 3.410193 0.000000 14 H 3.679037 4.233995 1.090403 0.000000 15 H 2.442627 3.678806 1.090419 1.786774 0.000000 16 H 3.032497 3.683760 1.090375 1.786929 1.786843 17 N 2.129704 2.129925 1.510139 2.129825 2.129814 16 17 16 H 0.000000 17 N 2.129733 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 -1.179819 -0.931022 0.147914 2 1 0 -1.025627 -1.801088 -0.491065 3 1 0 -1.256083 -1.242058 1.190239 4 1 0 -2.085910 -0.403418 -0.151612 5 6 0 1.262859 -0.717834 0.413183 6 1 0 1.399024 -1.589868 -0.227138 7 1 0 2.107780 -0.037490 0.302566 8 1 0 1.168126 -1.029385 1.453822 9 6 0 -0.201277 1.211185 0.879161 10 1 0 0.656104 1.875394 0.766574 11 1 0 -1.113749 1.722839 0.571560 12 1 0 -0.287578 0.884866 1.916000 13 6 0 0.118274 0.437767 -1.440308 14 1 0 0.257099 -0.443607 -2.067114 15 1 0 -0.795196 0.959766 -1.726846 16 1 0 0.975685 1.104350 -1.537415 17 7 0 0.000015 -0.000126 0.000104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6137417 4.6132154 4.6127685 Standard basis: 6-31+G(d,p) (6D, 7F) There are 155 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. 155 basis functions, 244 primitive gaussians, 155 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0009648842 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 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) (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=75227012. SCF Done: E(RB3LYP) = -214.183020503 A.U. after 11 cycles Convg = 0.4246D-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 -0.000024744 -0.000017296 -0.000004079 2 1 -0.000082039 -0.000011709 -0.000037248 3 1 -0.000006067 -0.000019586 -0.000024702 4 1 0.000034665 0.000016460 -0.000047558 5 6 -0.000008449 -0.000034773 0.000035664 6 1 -0.000045915 -0.000001500 0.000033871 7 1 0.000028064 0.000029421 0.000018018 8 1 0.000000485 -0.000028883 0.000047710 9 6 0.000194804 0.000026460 0.000017184 10 1 -0.000112006 -0.000018498 0.000021509 11 1 -0.000064991 -0.000003274 -0.000048031 12 1 -0.000032581 -0.000014217 -0.000039428 13 6 -0.000084552 0.000127854 0.000020355 14 1 -0.000016868 -0.000018849 -0.000050592 15 1 0.000056984 0.000005815 -0.000004519 16 1 0.000035238 -0.000044457 0.000029504 17 7 0.000127971 0.000007030 0.000032340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194804 RMS 0.000052107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000138998 RMS 0.000042651 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= -1.43D-05 DEPred=-5.52D-06 R= 2.59D+00 SS= 1.41D+00 RLast= 2.46D-02 DXNew= 8.4853D-01 7.3911D-02 Trust test= 2.59D+00 RLast= 2.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00304 0.04721 Eigenvalues --- 0.04732 0.04808 0.05795 0.05819 0.05821 Eigenvalues --- 0.05822 0.05822 0.05822 0.05823 0.05854 Eigenvalues --- 0.12094 0.14384 0.14418 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.17228 0.28341 Eigenvalues --- 0.28519 0.28519 0.32288 0.36413 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.64808615D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95558 0.05392 -0.00950 Iteration 1 RMS(Cart)= 0.00277735 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06065 -0.00008 0.00003 -0.00033 -0.00030 2.06036 R2 2.06058 -0.00002 0.00003 -0.00019 -0.00015 2.06043 R3 2.06065 -0.00006 0.00003 -0.00028 -0.00025 2.06041 R4 2.85369 -0.00013 0.00015 -0.00120 -0.00106 2.85263 R5 2.06058 -0.00005 0.00003 -0.00024 -0.00021 2.06037 R6 2.06058 -0.00004 0.00003 -0.00023 -0.00020 2.06038 R7 2.06055 -0.00003 0.00003 -0.00021 -0.00017 2.06038 R8 2.85375 -0.00014 0.00015 -0.00120 -0.00105 2.85269 R9 2.06054 0.00002 0.00004 -0.00009 -0.00005 2.06049 R10 2.06059 -0.00002 0.00003 -0.00017 -0.00014 2.06045 R11 2.06055 0.00000 0.00004 -0.00015 -0.00012 2.06044 R12 2.85376 0.00001 0.00015 -0.00071 -0.00056 2.85320 R13 2.06056 -0.00002 0.00004 -0.00021 -0.00017 2.06039 R14 2.06059 -0.00003 0.00003 -0.00020 -0.00017 2.06043 R15 2.06051 -0.00001 0.00004 -0.00019 -0.00015 2.06036 R16 2.85375 -0.00007 0.00015 -0.00098 -0.00083 2.85292 A1 1.92030 0.00003 -0.00004 -0.00012 -0.00016 1.92013 A2 1.92047 0.00002 -0.00005 -0.00008 -0.00013 1.92034 A3 1.90078 -0.00006 0.00005 -0.00027 -0.00022 1.90055 A4 1.92034 0.00002 -0.00004 0.00006 0.00002 1.92035 A5 1.90080 -0.00003 0.00005 0.00004 0.00009 1.90089 A6 1.90081 0.00002 0.00004 0.00038 0.00042 1.90123 A7 1.92053 0.00001 -0.00006 0.00003 -0.00003 1.92050 A8 1.92067 0.00003 -0.00005 -0.00019 -0.00024 1.92043 A9 1.90062 -0.00005 0.00004 -0.00011 -0.00007 1.90055 A10 1.92027 0.00002 -0.00004 -0.00002 -0.00005 1.92022 A11 1.90043 0.00006 0.00006 0.00053 0.00059 1.90102 A12 1.90096 -0.00007 0.00004 -0.00023 -0.00019 1.90077 A13 1.92094 -0.00011 -0.00006 -0.00072 -0.00079 1.92015 A14 1.92060 -0.00008 -0.00005 -0.00066 -0.00070 1.91989 A15 1.90043 0.00014 0.00006 0.00090 0.00095 1.90138 A16 1.92030 -0.00004 -0.00005 -0.00033 -0.00038 1.91992 A17 1.90044 0.00008 0.00006 0.00061 0.00067 1.90111 A18 1.90077 0.00001 0.00005 0.00024 0.00029 1.90105 A19 1.92042 -0.00002 -0.00005 -0.00029 -0.00034 1.92008 A20 1.92073 -0.00006 -0.00005 -0.00059 -0.00064 1.92009 A21 1.90063 0.00001 0.00006 0.00011 0.00016 1.90079 A22 1.92057 -0.00003 -0.00005 -0.00017 -0.00022 1.92035 A23 1.90060 0.00002 0.00006 0.00028 0.00034 1.90094 A24 1.90053 0.00008 0.00005 0.00068 0.00072 1.90126 A25 1.91092 -0.00004 -0.00001 -0.00053 -0.00054 1.91038 A26 1.91064 0.00001 0.00000 0.00000 0.00000 1.91064 A27 1.91059 0.00001 0.00001 -0.00001 0.00000 1.91060 A28 1.91076 0.00000 -0.00001 0.00004 0.00003 1.91079 A29 1.91053 0.00002 -0.00001 0.00021 0.00021 1.91073 A30 1.91036 0.00001 0.00001 0.00029 0.00030 1.91066 D1 -1.04805 0.00000 0.00016 0.00093 0.00110 -1.04696 D2 3.14040 0.00002 0.00018 0.00121 0.00139 -3.14139 D3 1.04636 0.00000 0.00016 0.00087 0.00102 1.04739 D4 1.04625 -0.00001 0.00017 0.00065 0.00082 1.04707 D5 -1.04849 0.00001 0.00019 0.00092 0.00112 -1.04737 D6 3.14066 -0.00001 0.00017 0.00058 0.00075 3.14141 D7 3.14061 0.00001 0.00018 0.00097 0.00114 -3.14143 D8 1.04588 0.00003 0.00019 0.00124 0.00144 1.04732 D9 -1.04816 0.00001 0.00017 0.00090 0.00107 -1.04709 D10 1.04714 -0.00001 0.00000 0.00011 0.00011 1.04725 D11 -3.14138 -0.00003 -0.00001 -0.00019 -0.00021 -3.14159 D12 -1.04731 -0.00001 -0.00001 0.00031 0.00031 -1.04701 D13 3.14141 0.00000 -0.00001 0.00039 0.00038 -3.14139 D14 -1.04711 -0.00001 -0.00002 0.00009 0.00007 -1.04705 D15 1.04696 0.00001 -0.00001 0.00060 0.00058 1.04754 D16 -1.04761 0.00002 0.00001 0.00055 0.00055 -1.04706 D17 1.04705 0.00000 0.00000 0.00024 0.00024 1.04729 D18 3.14112 0.00003 0.00000 0.00075 0.00075 -3.14132 D19 3.13979 -0.00001 0.00006 0.00256 0.00261 -3.14078 D20 1.04496 0.00003 0.00008 0.00318 0.00326 1.04822 D21 -1.04921 0.00000 0.00008 0.00272 0.00280 -1.04641 D22 -1.04873 -0.00002 0.00005 0.00257 0.00262 -1.04611 D23 3.13962 0.00003 0.00007 0.00320 0.00327 -3.14030 D24 1.04545 0.00000 0.00007 0.00274 0.00281 1.04826 D25 1.04535 -0.00001 0.00005 0.00268 0.00273 1.04808 D26 -1.04948 0.00004 0.00007 0.00330 0.00337 -1.04611 D27 3.13953 0.00001 0.00008 0.00284 0.00292 -3.14073 D28 -1.04138 -0.00001 -0.00031 -0.00646 -0.00677 -1.04815 D29 1.05327 -0.00004 -0.00032 -0.00698 -0.00730 1.04598 D30 -3.13560 -0.00003 -0.00033 -0.00663 -0.00695 3.14064 D31 1.05286 -0.00001 -0.00030 -0.00657 -0.00688 1.04598 D32 -3.13567 -0.00005 -0.00032 -0.00710 -0.00741 3.14011 D33 -1.04135 -0.00003 -0.00032 -0.00674 -0.00706 -1.04842 D34 -3.13596 0.00001 -0.00031 -0.00621 -0.00652 3.14071 D35 -1.04130 -0.00003 -0.00032 -0.00673 -0.00705 -1.04835 D36 1.05301 -0.00001 -0.00033 -0.00638 -0.00670 1.04631 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012765 0.001800 NO RMS Displacement 0.002778 0.001200 NO Predicted change in Energy=-1.341056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754201 1.337838 2.127216 2 1 0 2.844441 1.332632 2.117708 3 1 0 1.385809 2.364007 2.117906 4 1 0 1.386006 0.816919 3.011453 5 6 0 1.754696 1.338117 -0.337671 6 1 0 2.844939 1.332643 -0.327882 7 1 0 1.386442 0.817461 -1.222021 8 1 0 1.386252 2.364240 -0.328166 9 6 0 -0.258630 0.626042 0.894441 10 1 0 -0.612404 0.109636 0.001658 11 1 0 -0.612319 0.111257 1.788170 12 1 0 -0.612321 1.657416 0.893509 13 6 0 1.754637 -0.797092 0.894675 14 1 0 2.844896 -0.786221 0.893812 15 1 0 1.387221 -1.301927 1.788525 16 1 0 1.385821 -1.302837 0.001960 17 7 0 1.251218 0.626202 0.894610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090294 0.000000 3 H 1.090331 1.786433 0.000000 4 H 1.090320 1.786554 1.786591 0.000000 5 C 2.464887 2.686347 2.686705 3.409429 0.000000 6 H 2.686493 2.445590 3.028968 3.680437 1.090301 7 H 3.409315 3.680346 3.680613 4.233473 1.090307 8 H 2.686594 3.028667 2.446071 3.680659 1.090306 9 C 2.465335 3.409502 2.687297 2.687564 2.465488 10 H 3.409882 4.233576 3.681514 3.681406 2.688396 11 H 2.686982 3.680971 3.029212 2.446974 3.409860 12 H 2.687859 3.681488 2.447639 3.030747 2.687103 13 C 2.465174 2.686858 3.409526 2.687316 2.465318 14 H 2.687477 2.446929 3.681206 3.030316 2.686615 15 H 2.686586 3.028655 3.680701 2.446438 3.409630 16 H 3.409631 3.680986 4.233553 3.681088 2.688133 17 N 1.509549 2.129172 2.129444 2.129686 1.509579 6 7 8 9 10 6 H 0.000000 7 H 1.786648 0.000000 8 H 1.786605 1.786478 0.000000 9 C 3.409619 2.687436 2.687328 0.000000 10 H 3.682060 2.448222 3.030948 1.090363 0.000000 11 H 4.233450 3.681714 3.680909 1.090345 1.786512 12 H 3.681022 3.029199 2.446708 1.090335 1.786344 13 C 2.686853 2.687517 3.409555 2.465472 2.687474 14 H 2.445838 3.029130 3.680526 3.409745 3.681225 15 H 3.680364 3.681737 4.233338 2.687987 3.030495 16 H 3.030442 2.448222 3.681906 2.687251 2.447036 17 N 2.129200 2.129552 2.129363 1.509848 2.130092 11 12 13 14 15 11 H 0.000000 12 H 1.786345 0.000000 13 C 2.688105 3.409853 0.000000 14 H 3.682075 4.233640 1.090313 0.000000 15 H 2.448520 3.681974 1.090330 1.786415 0.000000 16 H 3.030309 3.681105 1.090295 1.786390 1.786565 17 N 2.129880 2.129831 1.509701 2.129495 2.129615 16 17 16 H 0.000000 17 N 2.129820 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 0.454277 -0.539831 -1.334446 2 1 0 1.544119 -0.533774 -1.365259 3 1 0 0.083374 -1.558800 -1.448260 4 1 0 0.054796 0.093652 -2.126856 5 6 0 0.547121 -0.868906 1.106611 6 1 0 1.636244 -0.860010 1.056722 7 1 0 0.213844 -0.471601 2.065696 8 1 0 0.175462 -1.885320 0.974170 9 6 0 -1.508780 -0.002839 0.056930 10 1 0 -1.827284 0.389158 1.023256 11 1 0 -1.894139 0.625860 -0.746244 12 1 0 -1.865321 -1.025821 -0.066429 13 6 0 0.507382 1.411604 0.170934 14 1 0 1.596869 1.402880 0.129413 15 1 0 0.108271 2.030430 -0.633171 16 1 0 0.173812 1.793013 1.136335 17 7 0 -0.000006 0.000024 0.000066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160966 4.6156162 4.6147231 Standard basis: 6-31+G(d,p) (6D, 7F) There are 155 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. 155 basis functions, 244 primitive gaussians, 155 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0471442514 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 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) (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=75227012. SCF Done: E(RB3LYP) = -214.183005186 A.U. after 12 cycles Convg = 0.4142D-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 0.000098073 0.000117994 0.000116537 2 1 0.000073098 -0.000028376 -0.000011246 3 1 -0.000053903 0.000047011 0.000025726 4 1 -0.000039043 -0.000009903 0.000009497 5 6 0.000012595 0.000059573 -0.000119028 6 1 0.000055558 0.000029964 -0.000038572 7 1 -0.000006157 -0.000060118 -0.000027981 8 1 -0.000008082 0.000044383 0.000004746 9 6 -0.000224553 0.000020695 -0.000031172 10 1 0.000077335 -0.000055478 -0.000013475 11 1 0.000030348 -0.000025529 0.000021090 12 1 0.000081191 0.000069058 0.000034051 13 6 0.000060476 -0.000126381 0.000050303 14 1 0.000079463 -0.000023167 0.000024483 15 1 -0.000032145 0.000003610 0.000032947 16 1 -0.000029863 0.000033217 -0.000071766 17 7 -0.000174392 -0.000096552 -0.000006141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224553 RMS 0.000067880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000200543 RMS 0.000050699 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= 1.53D-05 DEPred=-1.34D-06 R=-1.14D+01 Trust test=-1.14D+01 RLast= 2.32D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.00227 0.00230 0.00233 0.00362 0.04724 Eigenvalues --- 0.04747 0.04794 0.05790 0.05815 0.05817 Eigenvalues --- 0.05817 0.05818 0.05819 0.05829 0.05958 Eigenvalues --- 0.12926 0.14408 0.14465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16610 0.18933 0.28518 Eigenvalues --- 0.28519 0.29565 0.33697 0.36963 0.37229 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37512 0.38742 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.18964782D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56521 0.36168 0.07079 0.00232 Iteration 1 RMS(Cart)= 0.00110763 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06036 0.00007 0.00016 -0.00003 0.00013 2.06049 R2 2.06043 0.00006 0.00010 0.00001 0.00012 2.06054 R3 2.06041 0.00003 0.00014 -0.00007 0.00007 2.06048 R4 2.85263 0.00020 0.00063 -0.00004 0.00060 2.85323 R5 2.06037 0.00006 0.00012 -0.00002 0.00011 2.06048 R6 2.06038 0.00005 0.00012 -0.00002 0.00010 2.06048 R7 2.06038 0.00005 0.00011 -0.00001 0.00010 2.06048 R8 2.85269 0.00020 0.00063 -0.00004 0.00059 2.85329 R9 2.06049 0.00001 0.00006 -0.00001 0.00005 2.06053 R10 2.06045 0.00002 0.00009 -0.00004 0.00005 2.06051 R11 2.06044 0.00004 0.00009 0.00000 0.00009 2.06052 R12 2.85320 0.00004 0.00042 -0.00015 0.00027 2.85347 R13 2.06039 0.00008 0.00011 0.00004 0.00015 2.06054 R14 2.06043 0.00003 0.00011 -0.00003 0.00008 2.06050 R15 2.06036 0.00006 0.00010 0.00001 0.00011 2.06047 R16 2.85292 0.00013 0.00053 -0.00007 0.00046 2.85338 A1 1.92013 0.00003 0.00015 0.00018 0.00033 1.92046 A2 1.92034 0.00002 0.00012 0.00001 0.00013 1.92047 A3 1.90055 -0.00002 0.00003 -0.00014 -0.00011 1.90044 A4 1.92035 -0.00001 0.00007 -0.00012 -0.00005 1.92030 A5 1.90089 0.00002 -0.00011 0.00012 0.00001 1.90090 A6 1.90123 -0.00004 -0.00027 -0.00005 -0.00032 1.90091 A7 1.92050 -0.00002 0.00007 -0.00007 0.00000 1.92050 A8 1.92043 -0.00003 0.00017 -0.00017 0.00000 1.92043 A9 1.90055 0.00008 -0.00005 0.00022 0.00018 1.90072 A10 1.92022 0.00002 0.00011 0.00007 0.00018 1.92040 A11 1.90102 -0.00004 -0.00030 0.00007 -0.00024 1.90079 A12 1.90077 -0.00001 0.00000 -0.00013 -0.00013 1.90064 A13 1.92015 0.00005 0.00038 -0.00019 0.00019 1.92034 A14 1.91989 0.00012 0.00037 0.00019 0.00056 1.92046 A15 1.90138 -0.00010 -0.00047 0.00005 -0.00041 1.90097 A16 1.91992 0.00006 0.00023 0.00007 0.00030 1.92022 A17 1.90111 -0.00002 -0.00034 0.00015 -0.00019 1.90092 A18 1.90105 -0.00011 -0.00020 -0.00027 -0.00047 1.90058 A19 1.92008 0.00000 0.00021 -0.00008 0.00013 1.92021 A20 1.92009 0.00002 0.00034 -0.00018 0.00016 1.92025 A21 1.90079 0.00006 -0.00013 0.00028 0.00014 1.90094 A22 1.92035 0.00005 0.00016 0.00004 0.00020 1.92055 A23 1.90094 -0.00003 -0.00020 0.00003 -0.00017 1.90077 A24 1.90126 -0.00010 -0.00039 -0.00009 -0.00048 1.90078 A25 1.91038 0.00002 0.00022 -0.00012 0.00010 1.91048 A26 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A27 1.91060 -0.00001 0.00002 0.00004 0.00006 1.91065 A28 1.91079 -0.00003 -0.00003 -0.00017 -0.00020 1.91059 A29 1.91073 0.00000 -0.00010 0.00010 0.00001 1.91074 A30 1.91066 0.00001 -0.00011 0.00014 0.00003 1.91069 D1 -1.04696 -0.00002 -0.00025 0.00031 0.00006 -1.04690 D2 -3.14139 0.00000 -0.00034 0.00058 0.00024 -3.14115 D3 1.04739 -0.00001 -0.00022 0.00038 0.00016 1.04755 D4 1.04707 0.00001 -0.00011 0.00051 0.00040 1.04746 D5 -1.04737 0.00003 -0.00020 0.00078 0.00058 -1.04679 D6 3.14141 0.00002 -0.00008 0.00058 0.00050 -3.14128 D7 -3.14143 -0.00002 -0.00025 0.00040 0.00015 -3.14128 D8 1.04732 0.00000 -0.00035 0.00068 0.00033 1.04765 D9 -1.04709 -0.00001 -0.00022 0.00048 0.00026 -1.04683 D10 1.04725 0.00000 -0.00008 -0.00127 -0.00134 1.04591 D11 -3.14159 0.00000 0.00004 -0.00144 -0.00140 3.14020 D12 -1.04701 0.00000 -0.00017 -0.00130 -0.00148 -1.04848 D13 -3.14139 0.00000 -0.00020 -0.00117 -0.00138 3.14042 D14 -1.04705 -0.00001 -0.00009 -0.00134 -0.00143 -1.04848 D15 1.04754 -0.00001 -0.00030 -0.00121 -0.00151 1.04603 D16 -1.04706 -0.00001 -0.00026 -0.00112 -0.00137 -1.04843 D17 1.04729 -0.00001 -0.00014 -0.00129 -0.00143 1.04586 D18 -3.14132 -0.00001 -0.00035 -0.00116 -0.00151 3.14036 D19 -3.14078 0.00001 -0.00104 0.00057 -0.00047 -3.14125 D20 1.04822 0.00000 -0.00129 0.00082 -0.00047 1.04775 D21 -1.04641 0.00001 -0.00109 0.00071 -0.00038 -1.04679 D22 -1.04611 0.00000 -0.00105 0.00046 -0.00060 -1.04671 D23 -3.14030 -0.00001 -0.00130 0.00071 -0.00060 -3.14090 D24 1.04826 0.00000 -0.00110 0.00060 -0.00051 1.04775 D25 1.04808 -0.00001 -0.00109 0.00046 -0.00063 1.04745 D26 -1.04611 -0.00001 -0.00134 0.00071 -0.00063 -1.04673 D27 -3.14073 -0.00001 -0.00114 0.00060 -0.00054 -3.14127 D28 -1.04815 0.00000 0.00245 0.00006 0.00251 -1.04564 D29 1.04598 0.00002 0.00266 0.00000 0.00266 1.04864 D30 3.14064 0.00000 0.00250 -0.00006 0.00244 -3.14010 D31 1.04598 0.00002 0.00250 0.00015 0.00265 1.04863 D32 3.14011 0.00004 0.00272 0.00009 0.00281 -3.14027 D33 -1.04842 0.00001 0.00256 0.00003 0.00259 -1.04583 D34 3.14071 0.00000 0.00234 0.00017 0.00251 -3.13997 D35 -1.04835 0.00002 0.00256 0.00011 0.00267 -1.04569 D36 1.04631 0.00000 0.00240 0.00005 0.00245 1.04876 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.004583 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-5.308850D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754604 1.338064 2.127375 2 1 0 2.844913 1.332862 2.117477 3 1 0 1.385847 2.364168 2.118285 4 1 0 1.386576 0.816869 3.011562 5 6 0 1.754452 1.338059 -0.338111 6 1 0 2.844755 1.333894 -0.328111 7 1 0 1.386968 0.816245 -1.222165 8 1 0 1.384760 2.363792 -0.329243 9 6 0 -0.258755 0.626221 0.894731 10 1 0 -0.612310 0.110076 0.001681 11 1 0 -0.612192 0.111023 1.788356 12 1 0 -0.611838 1.657853 0.894358 13 6 0 1.754590 -0.797393 0.894737 14 1 0 2.844930 -0.786789 0.896237 15 1 0 1.384974 -1.302787 1.787412 16 1 0 1.387393 -1.302004 0.000641 17 7 0 1.251235 0.626180 0.894682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090366 0.000000 3 H 1.090392 1.786747 0.000000 4 H 1.090357 1.786724 1.786640 0.000000 5 C 2.465486 2.686828 2.687499 3.409881 0.000000 6 H 2.686607 2.445588 3.028982 3.680628 1.090357 7 H 3.409820 3.680449 3.681667 4.233728 1.090360 8 H 2.687726 3.030066 2.447528 3.681570 1.090358 9 C 2.465714 3.409868 2.687426 2.687831 2.465688 10 H 3.410104 4.233696 3.681518 3.681642 2.687929 11 H 2.687431 3.681410 3.029468 2.447350 3.410056 12 H 2.687498 3.681136 2.446962 3.030424 2.687113 13 C 2.465679 2.687355 3.410060 2.687420 2.465779 14 H 2.686915 2.446292 3.681149 3.028715 2.688445 15 H 2.688176 3.031007 3.681852 2.447751 3.410048 16 H 3.409956 3.680744 4.233821 3.681749 2.686897 17 N 1.509865 2.129421 2.129772 2.129756 1.509893 6 7 8 9 10 6 H 0.000000 7 H 1.786739 0.000000 8 H 1.786695 1.786677 0.000000 9 C 3.409974 2.688078 2.686709 0.000000 10 H 3.682091 2.448180 3.029361 1.090388 0.000000 11 H 4.233832 3.682013 3.680626 1.090373 1.786676 12 H 3.680681 3.030379 2.445802 1.090382 1.786753 13 C 2.688160 2.687052 3.409984 2.465813 2.687613 14 H 2.448740 3.030347 3.682399 3.410200 3.681998 15 H 3.682185 3.680741 4.233677 2.686968 3.028888 16 H 3.029842 2.445861 3.680610 2.688355 2.448016 17 N 2.129646 2.129693 2.129582 1.509990 2.129932 11 12 13 14 15 11 H 0.000000 12 H 1.786594 0.000000 13 C 2.688016 3.410017 0.000000 14 H 3.681526 4.233855 1.090392 0.000000 15 H 2.446943 3.681059 1.090370 1.786593 0.000000 16 H 3.031652 3.681903 1.090355 1.786604 1.786773 17 N 2.129882 2.129645 1.509942 2.129871 2.129733 16 17 16 H 0.000000 17 N 2.129728 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 -0.010100 -0.823938 -1.265157 2 1 0 0.733429 -1.616493 -1.176177 3 1 0 -1.002477 -1.255890 -1.397675 4 1 0 0.231737 -0.177953 -2.109607 5 6 0 -0.333193 -0.883293 1.178346 6 1 0 0.412191 -1.676074 1.247489 7 1 0 -0.322189 -0.279935 2.086489 8 1 0 -1.323585 -1.313876 1.028005 9 6 0 -1.026303 1.102222 -0.108877 10 1 0 -1.011102 1.691323 0.808551 11 1 0 -0.777640 1.733687 -0.962300 12 1 0 -2.010874 0.655263 -0.249523 13 6 0 1.369578 0.605018 0.195713 14 1 0 2.103215 -0.198081 0.271629 15 1 0 1.600045 1.241573 -0.659032 16 1 0 1.367046 1.196175 1.111902 17 7 0 0.000045 0.000033 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6145415 4.6143718 4.6138801 Standard basis: 6-31+G(d,p) (6D, 7F) There are 155 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. 155 basis functions, 244 primitive gaussians, 155 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0220453861 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 155 RedAO= T NBF= 155 NBsUse= 155 1.00D-06 NBFU= 155 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) (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=75227012. SCF Done: E(RB3LYP) = -214.183009555 A.U. after 11 cycles Convg = 0.3209D-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 0.000042185 0.000064647 0.000074346 2 1 -0.000018531 -0.000012401 0.000016182 3 1 -0.000012425 -0.000038493 -0.000026427 4 1 -0.000015441 -0.000010335 -0.000005307 5 6 -0.000033038 -0.000031824 0.000017421 6 1 0.000054012 0.000030982 -0.000048350 7 1 0.000028981 -0.000003771 -0.000033059 8 1 0.000012746 0.000032764 -0.000014733 9 6 -0.000034869 0.000017683 -0.000012722 10 1 -0.000002676 0.000017042 -0.000007691 11 1 0.000085655 -0.000017019 -0.000002979 12 1 -0.000012804 -0.000009062 -0.000025245 13 6 0.000064197 -0.000024236 -0.000009368 14 1 -0.000007215 0.000034700 0.000015290 15 1 -0.000039042 -0.000000243 -0.000003088 16 1 -0.000029382 -0.000032865 -0.000005894 17 7 -0.000082351 -0.000017570 0.000071622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085655 RMS 0.000034174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000135103 RMS 0.000029078 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= -4.37D-06 DEPred=-5.31D-07 R= 8.23D+00 SS= 1.41D+00 RLast= 9.23D-03 DXNew= 4.2426D-01 2.7676D-02 Trust test= 8.23D+00 RLast= 9.23D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.00207 0.00229 0.00247 0.00313 0.04665 Eigenvalues --- 0.04736 0.04900 0.05512 0.05811 0.05819 Eigenvalues --- 0.05819 0.05820 0.05821 0.05843 0.05930 Eigenvalues --- 0.12706 0.14076 0.14421 0.14630 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16944 0.25796 0.27663 Eigenvalues --- 0.28518 0.29093 0.33508 0.36717 0.36980 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37531 0.42652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.65948771D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.31676 0.31030 0.31032 0.06048 0.00215 Iteration 1 RMS(Cart)= 0.00030752 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06049 -0.00001 0.00005 -0.00006 -0.00001 2.06048 R2 2.06054 -0.00003 0.00001 -0.00003 -0.00002 2.06052 R3 2.06048 0.00000 0.00007 -0.00007 0.00000 2.06048 R4 2.85323 0.00005 0.00013 -0.00001 0.00012 2.85335 R5 2.06048 0.00005 0.00003 0.00003 0.00006 2.06054 R6 2.06048 0.00002 0.00003 0.00000 0.00003 2.06051 R7 2.06048 0.00003 0.00003 0.00001 0.00004 2.06052 R8 2.85329 0.00010 0.00013 0.00006 0.00020 2.85348 R9 2.06053 -0.00001 0.00002 -0.00002 0.00000 2.06054 R10 2.06051 -0.00002 0.00004 -0.00006 -0.00002 2.06049 R11 2.06052 0.00000 0.00002 -0.00001 0.00001 2.06053 R12 2.85347 -0.00004 0.00017 -0.00018 -0.00001 2.85346 R13 2.06054 -0.00001 -0.00001 0.00001 0.00001 2.06055 R14 2.06050 0.00001 0.00004 -0.00002 0.00002 2.06052 R15 2.06047 0.00003 0.00001 0.00004 0.00005 2.06052 R16 2.85338 0.00002 0.00014 -0.00007 0.00007 2.85345 A1 1.92046 0.00002 -0.00009 0.00024 0.00014 1.92061 A2 1.92047 0.00000 0.00001 0.00002 0.00003 1.92051 A3 1.90044 0.00002 0.00010 -0.00010 0.00000 1.90045 A4 1.92030 0.00002 0.00009 -0.00004 0.00005 1.92035 A5 1.90090 -0.00005 -0.00010 -0.00003 -0.00013 1.90076 A6 1.90091 -0.00002 -0.00001 -0.00009 -0.00010 1.90081 A7 1.92050 -0.00005 0.00006 -0.00018 -0.00012 1.92038 A8 1.92043 -0.00005 0.00015 -0.00026 -0.00011 1.92032 A9 1.90072 0.00008 -0.00016 0.00036 0.00020 1.90092 A10 1.92040 -0.00002 -0.00003 0.00004 0.00001 1.92041 A11 1.90079 0.00002 -0.00010 0.00015 0.00005 1.90083 A12 1.90064 0.00002 0.00009 -0.00010 -0.00001 1.90063 A13 1.92034 0.00004 0.00020 -0.00014 0.00006 1.92041 A14 1.92046 -0.00002 -0.00007 0.00010 0.00004 1.92049 A15 1.90097 0.00003 -0.00012 0.00018 0.00006 1.90103 A16 1.92022 0.00005 0.00000 0.00016 0.00016 1.92038 A17 1.90092 -0.00014 -0.00016 -0.00021 -0.00037 1.90055 A18 1.90058 0.00004 0.00015 -0.00010 0.00005 1.90063 A19 1.92021 0.00003 0.00009 0.00001 0.00010 1.92031 A20 1.92025 0.00002 0.00018 -0.00006 0.00012 1.92037 A21 1.90094 -0.00004 -0.00021 0.00015 -0.00006 1.90087 A22 1.92055 -0.00002 0.00000 -0.00006 -0.00006 1.92048 A23 1.90077 -0.00003 -0.00006 -0.00005 -0.00011 1.90066 A24 1.90078 0.00002 -0.00001 0.00003 0.00002 1.90080 A25 1.91048 0.00001 0.00012 -0.00005 0.00007 1.91055 A26 1.91065 -0.00001 0.00000 -0.00005 -0.00006 1.91059 A27 1.91065 0.00000 -0.00002 0.00002 -0.00001 1.91065 A28 1.91059 0.00001 0.00011 -0.00009 0.00003 1.91062 A29 1.91074 0.00000 -0.00009 0.00011 0.00003 1.91077 A30 1.91069 -0.00001 -0.00012 0.00006 -0.00006 1.91063 D1 -1.04690 0.00000 -0.00025 -0.00020 -0.00045 -1.04735 D2 -3.14115 -0.00002 -0.00046 -0.00003 -0.00049 3.14154 D3 1.04755 0.00000 -0.00030 -0.00008 -0.00038 1.04717 D4 1.04746 0.00001 -0.00037 0.00001 -0.00035 1.04711 D5 -1.04679 -0.00001 -0.00057 0.00018 -0.00039 -1.04719 D6 -3.14128 0.00001 -0.00041 0.00013 -0.00028 -3.14156 D7 -3.14128 0.00000 -0.00032 -0.00012 -0.00043 3.14147 D8 1.04765 -0.00002 -0.00052 0.00005 -0.00047 1.04718 D9 -1.04683 0.00000 -0.00037 0.00000 -0.00036 -1.04720 D10 1.04591 0.00000 0.00085 -0.00136 -0.00051 1.04540 D11 3.14020 0.00000 0.00099 -0.00150 -0.00052 3.13968 D12 -1.04848 -0.00001 0.00086 -0.00142 -0.00056 -1.04904 D13 3.14042 0.00000 0.00077 -0.00128 -0.00051 3.13990 D14 -1.04848 0.00000 0.00090 -0.00142 -0.00052 -1.04900 D15 1.04603 -0.00001 0.00077 -0.00134 -0.00056 1.04546 D16 -1.04843 0.00000 0.00072 -0.00120 -0.00048 -1.04891 D17 1.04586 0.00000 0.00086 -0.00134 -0.00049 1.04537 D18 3.14036 -0.00001 0.00073 -0.00126 -0.00053 3.13983 D19 -3.14125 0.00001 -0.00057 0.00043 -0.00014 -3.14139 D20 1.04775 0.00000 -0.00078 0.00058 -0.00020 1.04754 D21 -1.04679 0.00000 -0.00067 0.00046 -0.00021 -1.04701 D22 -1.04671 0.00000 -0.00050 0.00025 -0.00025 -1.04696 D23 -3.14090 -0.00001 -0.00071 0.00039 -0.00031 -3.14121 D24 1.04775 -0.00001 -0.00060 0.00027 -0.00033 1.04743 D25 1.04745 0.00000 -0.00051 0.00026 -0.00024 1.04721 D26 -1.04673 -0.00001 -0.00072 0.00041 -0.00031 -1.04704 D27 -3.14127 -0.00001 -0.00061 0.00029 -0.00032 -3.14159 D28 -1.04564 0.00000 0.00039 -0.00028 0.00011 -1.04553 D29 1.04864 0.00001 0.00047 -0.00026 0.00021 1.04884 D30 -3.14010 0.00002 0.00048 -0.00026 0.00022 -3.13989 D31 1.04863 0.00000 0.00034 -0.00021 0.00012 1.04875 D32 -3.14027 0.00001 0.00042 -0.00020 0.00022 -3.14005 D33 -1.04583 0.00002 0.00043 -0.00020 0.00023 -1.04560 D34 -3.13997 -0.00002 0.00030 -0.00031 -0.00001 -3.13998 D35 -1.04569 -0.00001 0.00038 -0.00029 0.00009 -1.04560 D36 1.04876 0.00000 0.00039 -0.00029 0.00010 1.04886 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-1.580841D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5099 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5099 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0904 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(9,17) 1.51 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0904 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0904 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5099 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0344 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.035 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8874 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0252 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.9133 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.9141 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0367 -DE/DX = -0.0001 ! ! A8 A(6,5,8) 110.0328 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.9035 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 110.0309 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.907 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8984 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0276 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.034 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.9175 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0205 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.9145 -DE/DX = -0.0001 ! ! A18 A(12,9,17) 108.8954 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0199 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.022 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.9157 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0392 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9062 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.9067 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4623 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4721 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4723 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4688 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4774 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4745 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.9827 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) 180.0252 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.02 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0153 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9768 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.982 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) 180.0181 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.026 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -59.9792 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.926 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 179.9201 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0736 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9326 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -60.0733 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.933 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0708 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 59.9233 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9296 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.9805 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 60.0314 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.9767 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -59.9721 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -179.9602 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0318 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0146 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -59.9734 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9815 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9109 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0825 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9146 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0821 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9244 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9216 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9068 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9134 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.754604 1.338064 2.127375 2 1 0 2.844913 1.332862 2.117477 3 1 0 1.385847 2.364168 2.118285 4 1 0 1.386576 0.816869 3.011562 5 6 0 1.754452 1.338059 -0.338111 6 1 0 2.844755 1.333894 -0.328111 7 1 0 1.386968 0.816245 -1.222165 8 1 0 1.384760 2.363792 -0.329243 9 6 0 -0.258755 0.626221 0.894731 10 1 0 -0.612310 0.110076 0.001681 11 1 0 -0.612192 0.111023 1.788356 12 1 0 -0.611838 1.657853 0.894358 13 6 0 1.754590 -0.797393 0.894737 14 1 0 2.844930 -0.786789 0.896237 15 1 0 1.384974 -1.302787 1.787412 16 1 0 1.387393 -1.302004 0.000641 17 7 0 1.251235 0.626180 0.894682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090366 0.000000 3 H 1.090392 1.786747 0.000000 4 H 1.090357 1.786724 1.786640 0.000000 5 C 2.465486 2.686828 2.687499 3.409881 0.000000 6 H 2.686607 2.445588 3.028982 3.680628 1.090357 7 H 3.409820 3.680449 3.681667 4.233728 1.090360 8 H 2.687726 3.030066 2.447528 3.681570 1.090358 9 C 2.465714 3.409868 2.687426 2.687831 2.465688 10 H 3.410104 4.233696 3.681518 3.681642 2.687929 11 H 2.687431 3.681410 3.029468 2.447350 3.410056 12 H 2.687498 3.681136 2.446962 3.030424 2.687113 13 C 2.465679 2.687355 3.410060 2.687420 2.465779 14 H 2.686915 2.446292 3.681149 3.028715 2.688445 15 H 2.688176 3.031007 3.681852 2.447751 3.410048 16 H 3.409956 3.680744 4.233821 3.681749 2.686897 17 N 1.509865 2.129421 2.129772 2.129756 1.509893 6 7 8 9 10 6 H 0.000000 7 H 1.786739 0.000000 8 H 1.786695 1.786677 0.000000 9 C 3.409974 2.688078 2.686709 0.000000 10 H 3.682091 2.448180 3.029361 1.090388 0.000000 11 H 4.233832 3.682013 3.680626 1.090373 1.786676 12 H 3.680681 3.030379 2.445802 1.090382 1.786753 13 C 2.688160 2.687052 3.409984 2.465813 2.687613 14 H 2.448740 3.030347 3.682399 3.410200 3.681998 15 H 3.682185 3.680741 4.233677 2.686968 3.028888 16 H 3.029842 2.445861 3.680610 2.688355 2.448016 17 N 2.129646 2.129693 2.129582 1.509990 2.129932 11 12 13 14 15 11 H 0.000000 12 H 1.786594 0.000000 13 C 2.688016 3.410017 0.000000 14 H 3.681526 4.233855 1.090392 0.000000 15 H 2.446943 3.681059 1.090370 1.786593 0.000000 16 H 3.031652 3.681903 1.090355 1.786604 1.786773 17 N 2.129882 2.129645 1.509942 2.129871 2.129733 16 17 16 H 0.000000 17 N 2.129728 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 -0.010100 -0.823938 -1.265157 2 1 0 0.733429 -1.616493 -1.176177 3 1 0 -1.002477 -1.255890 -1.397675 4 1 0 0.231737 -0.177953 -2.109607 5 6 0 -0.333193 -0.883293 1.178346 6 1 0 0.412191 -1.676074 1.247489 7 1 0 -0.322189 -0.279935 2.086489 8 1 0 -1.323585 -1.313876 1.028005 9 6 0 -1.026303 1.102222 -0.108877 10 1 0 -1.011102 1.691323 0.808551 11 1 0 -0.777640 1.733687 -0.962300 12 1 0 -2.010874 0.655263 -0.249523 13 6 0 1.369578 0.605018 0.195713 14 1 0 2.103215 -0.198081 0.271629 15 1 0 1.600045 1.241573 -0.659032 16 1 0 1.367046 1.196175 1.111902 17 7 0 0.000045 0.000033 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6145415 4.6143718 4.6138801 ********************************************************************** 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) (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 -- -14.65042 -10.41537 -10.41536 -10.41536 -10.41535 Alpha occ. eigenvalues -- -1.19767 -0.92695 -0.92693 -0.92692 -0.80907 Alpha occ. eigenvalues -- -0.70047 -0.70046 -0.70044 -0.62386 -0.62385 Alpha occ. eigenvalues -- -0.58172 -0.58172 -0.58171 -0.58082 -0.58080 Alpha occ. eigenvalues -- -0.58080 Alpha virt. eigenvalues -- -0.15689 -0.12652 -0.11213 -0.11213 -0.11212 Alpha virt. eigenvalues -- -0.10194 -0.10193 -0.10191 -0.06994 -0.06993 Alpha virt. eigenvalues -- -0.03658 -0.03656 -0.03655 -0.02706 -0.02705 Alpha virt. eigenvalues -- -0.02705 -0.00321 -0.00319 0.01311 0.01875 Alpha virt. eigenvalues -- 0.01878 0.01879 0.03469 0.03470 0.03472 Alpha virt. eigenvalues -- 0.10459 0.10462 0.10464 0.11594 0.12163 Alpha virt. eigenvalues -- 0.12166 0.12168 0.19640 0.19641 0.19642 Alpha virt. eigenvalues -- 0.35745 0.41818 0.41818 0.45835 0.45837 Alpha virt. eigenvalues -- 0.45839 0.48275 0.54231 0.54233 0.54236 Alpha virt. eigenvalues -- 0.62363 0.62366 0.62370 0.73236 0.73236 Alpha virt. eigenvalues -- 0.73236 0.78399 0.78401 0.79315 0.79318 Alpha virt. eigenvalues -- 0.79320 0.85107 0.85107 0.85111 0.90766 Alpha virt. eigenvalues -- 0.94963 0.94965 0.94966 1.04714 1.04717 Alpha virt. eigenvalues -- 1.06704 1.29172 1.29178 1.29192 1.30374 Alpha virt. eigenvalues -- 1.30375 1.30376 1.65637 1.65643 1.67744 Alpha virt. eigenvalues -- 1.67753 1.67759 1.69411 1.79239 1.79252 Alpha virt. eigenvalues -- 1.79264 1.82278 1.82281 1.82284 1.83522 Alpha virt. eigenvalues -- 1.87445 1.87451 1.87453 1.93509 1.93510 Alpha virt. eigenvalues -- 1.93516 1.95120 1.95126 1.99330 2.17679 Alpha virt. eigenvalues -- 2.17683 2.17691 2.21960 2.21967 2.21970 Alpha virt. eigenvalues -- 2.41596 2.41600 2.47415 2.47423 2.47428 Alpha virt. eigenvalues -- 2.53628 2.53720 2.53723 2.53733 2.67040 Alpha virt. eigenvalues -- 2.67044 2.67047 2.71059 2.71065 2.78118 Alpha virt. eigenvalues -- 2.78120 2.78129 3.08353 3.09740 3.09744 Alpha virt. eigenvalues -- 3.09748 3.21580 3.21581 3.21583 3.25615 Alpha virt. eigenvalues -- 3.25621 3.25621 3.32310 3.32315 3.99717 Alpha virt. eigenvalues -- 4.39655 4.39657 4.39657 4.42846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293745 0.401895 0.401808 0.401827 -0.132931 -0.017330 2 H 0.401895 0.473159 -0.021287 -0.021282 -0.017340 0.001309 3 H 0.401808 -0.021287 0.473064 -0.021293 -0.017301 -0.000335 4 H 0.401827 -0.021282 -0.021293 0.473045 0.017717 0.000094 5 C -0.132931 -0.017340 -0.017301 0.017717 5.293914 0.401823 6 H -0.017330 0.001309 -0.000335 0.000094 0.401823 0.472993 7 H 0.017730 0.000093 0.000093 -0.000160 0.401844 -0.021269 8 H -0.017325 -0.000332 0.001299 0.000092 0.401838 -0.021280 9 C -0.132930 0.017725 -0.017308 -0.017322 -0.132936 0.017731 10 H 0.017716 -0.000160 0.000093 0.000093 -0.017296 0.000092 11 H -0.017286 0.000093 -0.000334 0.001301 0.017718 -0.000160 12 H -0.017326 0.000093 0.001303 -0.000332 -0.017345 0.000093 13 C -0.132922 -0.017337 0.017714 -0.017288 -0.132908 -0.017301 14 H -0.017312 0.001306 0.000093 -0.000336 -0.017298 0.001296 15 H -0.017326 -0.000330 0.000092 0.001300 0.017715 0.000092 16 H 0.017725 0.000093 -0.000160 0.000093 -0.017308 -0.000333 17 N 0.181549 -0.026661 -0.026562 -0.026579 0.181673 -0.026582 7 8 9 10 11 12 1 C 0.017730 -0.017325 -0.132930 0.017716 -0.017286 -0.017326 2 H 0.000093 -0.000332 0.017725 -0.000160 0.000093 0.000093 3 H 0.000093 0.001299 -0.017308 0.000093 -0.000334 0.001303 4 H -0.000160 0.000092 -0.017322 0.000093 0.001301 -0.000332 5 C 0.401844 0.401838 -0.132936 -0.017296 0.017718 -0.017345 6 H -0.021269 -0.021280 0.017731 0.000092 -0.000160 0.000093 7 H 0.473034 -0.021289 -0.017314 0.001298 0.000092 -0.000332 8 H -0.021289 0.473057 -0.017322 -0.000334 0.000094 0.001309 9 C -0.017314 -0.017322 5.293768 0.401769 0.401854 0.401859 10 H 0.001298 -0.000334 0.401769 0.472993 -0.021288 -0.021270 11 H 0.000092 0.000094 0.401854 -0.021288 0.473087 -0.021301 12 H -0.000332 0.001309 0.401859 -0.021270 -0.021301 0.473115 13 C -0.017332 0.017728 -0.132872 -0.017279 -0.017346 0.017734 14 H -0.000332 0.000092 0.017713 0.000093 0.000093 -0.000160 15 H 0.000094 -0.000160 -0.017292 -0.000336 0.001304 0.000094 16 H 0.001309 0.000094 -0.017333 0.001298 -0.000329 0.000092 17 N -0.026607 -0.026611 0.181627 -0.026535 -0.026619 -0.026620 13 14 15 16 17 1 C -0.132922 -0.017312 -0.017326 0.017725 0.181549 2 H -0.017337 0.001306 -0.000330 0.000093 -0.026661 3 H 0.017714 0.000093 0.000092 -0.000160 -0.026562 4 H -0.017288 -0.000336 0.001300 0.000093 -0.026579 5 C -0.132908 -0.017298 0.017715 -0.017308 0.181673 6 H -0.017301 0.001296 0.000092 -0.000333 -0.026582 7 H -0.017332 -0.000332 0.000094 0.001309 -0.026607 8 H 0.017728 0.000092 -0.000160 0.000094 -0.026611 9 C -0.132872 0.017713 -0.017292 -0.017333 0.181627 10 H -0.017279 0.000093 -0.000336 0.001298 -0.026535 11 H -0.017346 0.000093 0.001304 -0.000329 -0.026619 12 H 0.017734 -0.000160 0.000094 0.000092 -0.026620 13 C 5.293825 0.401787 0.401847 0.401848 0.181613 14 H 0.401787 0.473043 -0.021297 -0.021291 -0.026540 15 H 0.401847 -0.021297 0.473040 -0.021269 -0.026617 16 H 0.401848 -0.021291 -0.021269 0.473050 -0.026611 17 N 0.181613 -0.026540 -0.026617 -0.026611 7.175254 Mulliken atomic charges: 1 1 C -0.231309 2 H 0.208962 3 H 0.209020 4 H 0.209030 5 C -0.231578 6 H 0.209067 7 H 0.209048 8 H 0.209052 9 C -0.231417 10 H 0.209052 11 H 0.209028 12 H 0.208994 13 C -0.231511 14 H 0.209052 15 H 0.209049 16 H 0.209032 17 N -0.582571 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.395703 5 C 0.395588 9 C 0.395657 13 C 0.395623 17 N -0.582571 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.8462 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0002 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0392 YY= -26.0406 ZZ= -26.0411 XY= -0.0002 XZ= 0.0006 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0011 YY= -0.0003 ZZ= -0.0008 XY= -0.0002 XZ= 0.0006 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6487 YYY= 0.1401 ZZZ= -0.1682 XYY= -0.4520 XXY= 0.9836 XXZ= 0.1707 XZZ= -0.1956 YZZ= -1.1180 YYZ= -0.0009 XYZ= 0.2793 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.1105 YYYY= -182.5378 ZZZZ= -174.6971 XXXY= 1.7057 XXXZ= 2.4764 YYYX= -3.6078 YYYZ= -0.8982 ZZZX= -2.1952 ZZZY= 0.9772 XXYY= -55.8637 XXZZ= -63.6652 YYZZ= -55.2298 XXYZ= -0.0807 YYXZ= -0.2758 ZZXY= 1.9009 N-N= 2.130220453861D+02 E-N=-9.114721876915D+02 KE= 2.120283926548D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31+G(d,p)\C4H12N1(1+)\SCAN-USER-1\1 9-Nov-2012\0\\# opt b3lyp/6-31+g(d,p) geom=connectivity\\Title Card Re quired\\1,1\C,1.7546043695,1.3380639396,2.1273746306\H,2.8449125578,1. 3328616594,2.1174765032\H,1.385846885,2.3641681773,2.1182846663\H,1.38 65758155,0.8168686752,3.0115624151\C,1.7544520301,1.3380585308,-0.3381 112705\H,2.8447552908,1.3338943378,-0.3281113365\H,1.3869677761,0.8162 452906,-1.2221654077\H,1.3847595273,2.363791816,-0.3292431145\C,-0.258 7548579,0.626221138,0.8947313338\H,-0.6123097076,0.110076378,0.0016806 585\H,-0.6121917755,0.1110231901,1.7883564167\H,-0.6118377639,1.657853 1937,0.8943579255\C,1.7545902264,-0.7973928653,0.8947368529\H,2.844930 0518,-0.7867894356,0.896237314\H,1.3849744362,-1.3027866133,1.78741159 87\H,1.3873927865,-1.3020039515,0.0006405591\N,1.251234642,0.626179629 1,0.8946819242\\Version=EM64L-G09RevC.01\State=1-A\HF=-214.1830096\RMS D=3.209e-09\RMSF=3.417e-05\Dipole=-0.0000547,-0.0000536,-0.0000889\Qua drupole=0.000457,0.0002414,-0.0006984,-0.0005854,-0.0002459,0.0001216\ PG=C01 [X(C4H12N1)]\\@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 14 minutes 9.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:16:58 2012.