Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66202/Gau-15009.inp -scrdir=/home/scan-user-1/run/66202/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15010. 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.2955686.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31+g(d,p) geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/7=10,14=-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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- [N(CH3)4]+ FREQ --------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C -0.0101 -0.82394 -1.26516 H 0.73343 -1.61649 -1.17618 H -1.00248 -1.25589 -1.39768 H 0.23174 -0.17795 -2.10961 C -0.33319 -0.88329 1.17835 H 0.41219 -1.67607 1.24749 H -0.32219 -0.27994 2.08649 H -1.32359 -1.31388 1.02801 C -1.0263 1.10222 -0.10888 H -1.0111 1.69132 0.80855 H -0.77764 1.73369 -0.9623 H -2.01087 0.65526 -0.24952 C 1.36958 0.60502 0.19571 H 2.10322 -0.19808 0.27163 H 1.60005 1.24157 -0.65903 H 1.36705 1.19618 1.1119 N 0.00005 0.00003 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 estimate D2E/DX2 ! ! R2 R(1,3) 1.0904 estimate D2E/DX2 ! ! R3 R(1,4) 1.0904 estimate D2E/DX2 ! ! R4 R(1,17) 1.5099 estimate D2E/DX2 ! ! R5 R(5,6) 1.0904 estimate D2E/DX2 ! ! R6 R(5,7) 1.0904 estimate D2E/DX2 ! ! R7 R(5,8) 1.0904 estimate D2E/DX2 ! ! R8 R(5,17) 1.5099 estimate D2E/DX2 ! ! R9 R(9,10) 1.0904 estimate D2E/DX2 ! ! R10 R(9,11) 1.0904 estimate D2E/DX2 ! ! R11 R(9,12) 1.0904 estimate D2E/DX2 ! ! R12 R(9,17) 1.51 estimate D2E/DX2 ! ! R13 R(13,14) 1.0904 estimate D2E/DX2 ! ! R14 R(13,15) 1.0904 estimate D2E/DX2 ! ! R15 R(13,16) 1.0904 estimate D2E/DX2 ! ! R16 R(13,17) 1.5099 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0344 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.035 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.8874 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.0251 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.9133 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.9142 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.0367 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.0327 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.9035 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.0309 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.907 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.8984 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.0277 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0339 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.9176 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.0205 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.9145 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.8954 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.0199 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.022 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.9157 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.0391 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.9062 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.9067 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4623 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4721 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4723 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4688 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4774 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4744 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -59.9827 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.9748 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 60.02 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 60.0153 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.9768 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -179.982 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -179.982 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.0259 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -59.9793 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.926 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.9201 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0737 estimate D2E/DX2 ! ! D13 D(7,5,17,1) 179.9326 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -60.0733 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9329 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.0708 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 59.9234 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9296 estimate D2E/DX2 ! ! D19 D(10,9,17,1) -179.9806 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 60.0313 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -59.9767 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -59.972 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -179.9601 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 60.0318 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 60.0146 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -59.9735 estimate D2E/DX2 ! ! D27 D(12,9,17,13) -179.9815 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -59.9109 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 60.0825 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -179.9147 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 60.0821 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -179.9244 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -59.9216 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -179.9068 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -59.9134 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0894 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010100 -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 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090365 0.000000 3 H 1.090392 1.786747 0.000000 4 H 1.090357 1.786724 1.786639 0.000000 5 C 2.465486 2.686828 2.687500 3.409881 0.000000 6 H 2.686607 2.445588 3.028982 3.680628 1.090358 7 H 3.409820 3.680449 3.681668 4.233728 1.090360 8 H 2.687727 3.030066 2.447529 3.681570 1.090358 9 C 2.465714 3.409868 2.687426 2.687831 2.465687 10 H 3.410104 4.233696 3.681518 3.681642 2.687928 11 H 2.687431 3.681410 3.029468 2.447350 3.410056 12 H 2.687498 3.681136 2.446962 3.030423 2.687113 13 C 2.465678 2.687355 3.410060 2.687420 2.465779 14 H 2.686914 2.446293 3.681149 3.028716 2.688445 15 H 2.688176 3.031007 3.681852 2.447752 3.410047 16 H 3.409956 3.680744 4.233821 3.681749 2.686897 17 N 1.509864 2.129421 2.129772 2.129756 1.509894 6 7 8 9 10 6 H 0.000000 7 H 1.786740 0.000000 8 H 1.786695 1.786677 0.000000 9 C 3.409974 2.688079 2.686709 0.000000 10 H 3.682091 2.448180 3.029361 1.090388 0.000000 11 H 4.233832 3.682014 3.680626 1.090372 1.786676 12 H 3.680682 3.030380 2.445803 1.090382 1.786753 13 C 2.688160 2.687053 3.409984 2.465813 2.687613 14 H 2.448740 3.030347 3.682399 3.410199 3.681997 15 H 3.682185 3.680741 4.233678 2.686967 3.028888 16 H 3.029843 2.445861 3.680610 2.688354 2.448016 17 N 2.129646 2.129694 2.129582 1.509989 2.129932 11 12 13 14 15 11 H 0.000000 12 H 1.786593 0.000000 13 C 2.688017 3.410017 0.000000 14 H 3.681526 4.233854 1.090392 0.000000 15 H 2.446944 3.681059 1.090370 1.786593 0.000000 16 H 3.031652 3.681903 1.090356 1.786604 1.786773 17 N 2.129882 2.129646 1.509942 2.129870 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 0.009261 -0.823642 1.265356 2 1 0 -0.734654 -1.615828 1.176326 3 1 0 1.001369 -1.256082 1.398297 4 1 0 -0.232509 -0.177329 2.109575 5 6 0 0.333109 -0.883749 -1.178028 6 1 0 -0.412668 -1.676155 -1.247222 7 1 0 0.322714 -0.280601 -2.086318 8 1 0 1.323227 -1.314814 -1.027266 9 6 0 1.026845 1.101710 0.108945 10 1 0 1.012248 1.690600 -0.808629 11 1 0 0.778239 1.733509 0.962137 12 1 0 2.011137 0.654269 0.250014 13 6 0 -1.369198 0.605689 -0.196298 14 1 0 -2.103231 -0.197044 -0.272259 15 1 0 -1.599606 1.242568 0.658221 16 1 0 -1.366061 1.196626 -1.112627 17 7 0 -0.000045 0.000033 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6145420 4.6143728 4.6138809 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 213.0220585980 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=75478196. SCF Done: E(RB3LYP) = -214.183013209 A.U. after 8 cycles Convg = 0.6425D-08 -V/T = 2.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.19768 -0.92694 -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 -0.58081 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 -0.06994 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 0.03470 0.03470 0.03472 Alpha virt. eigenvalues -- 0.10459 0.10462 0.10464 0.11594 0.12164 Alpha virt. eigenvalues -- 0.12166 0.12168 0.19639 0.19640 0.19642 Alpha virt. eigenvalues -- 0.35745 0.41817 0.41818 0.45835 0.45837 Alpha virt. eigenvalues -- 0.45838 0.48274 0.54231 0.54233 0.54236 Alpha virt. eigenvalues -- 0.62363 0.62366 0.62370 0.73235 0.73236 Alpha virt. eigenvalues -- 0.73236 0.78399 0.78401 0.79315 0.79318 Alpha virt. eigenvalues -- 0.79320 0.85106 0.85108 0.85110 0.90766 Alpha virt. eigenvalues -- 0.94964 0.94965 0.94966 1.04714 1.04717 Alpha virt. eigenvalues -- 1.06703 1.29172 1.29178 1.29191 1.30374 Alpha virt. eigenvalues -- 1.30375 1.30376 1.65637 1.65643 1.67744 Alpha virt. eigenvalues -- 1.67753 1.67759 1.69412 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 2.21971 Alpha virt. eigenvalues -- 2.41596 2.41600 2.47415 2.47422 2.47428 Alpha virt. eigenvalues -- 2.53628 2.53720 2.53724 2.53733 2.67040 Alpha virt. eigenvalues -- 2.67044 2.67047 2.71059 2.71065 2.78117 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 -- 4.39654 4.39656 4.39657 4.42846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293768 0.401888 0.401804 0.401822 -0.132917 -0.017322 2 H 0.401888 0.473122 -0.021282 -0.021278 -0.017335 0.001309 3 H 0.401804 -0.021282 0.473041 -0.021293 -0.017307 -0.000335 4 H 0.401822 -0.021278 -0.021293 0.473028 0.017716 0.000094 5 C -0.132917 -0.017335 -0.017307 0.017716 5.293734 0.401823 6 H -0.017322 0.001309 -0.000335 0.000094 0.401823 0.473050 7 H 0.017724 0.000094 0.000093 -0.000160 0.401856 -0.021279 8 H -0.017326 -0.000332 0.001299 0.000092 0.401837 -0.021288 9 C -0.132888 0.017727 -0.017304 -0.017318 -0.132902 0.017718 10 H 0.017708 -0.000160 0.000093 0.000093 -0.017292 0.000092 11 H -0.017289 0.000093 -0.000334 0.001301 0.017717 -0.000160 12 H -0.017319 0.000093 0.001303 -0.000332 -0.017344 0.000093 13 C -0.132903 -0.017343 0.017715 -0.017288 -0.132900 -0.017295 14 H -0.017306 0.001306 0.000093 -0.000336 -0.017303 0.001296 15 H -0.017323 -0.000330 0.000092 0.001300 0.017715 0.000092 16 H 0.017722 0.000093 -0.000160 0.000093 -0.017309 -0.000333 17 N 0.181604 -0.026653 -0.026562 -0.026583 0.181624 -0.026590 7 8 9 10 11 12 1 C 0.017724 -0.017326 -0.132888 0.017708 -0.017289 -0.017319 2 H 0.000094 -0.000332 0.017727 -0.000160 0.000093 0.000093 3 H 0.000093 0.001299 -0.017304 0.000093 -0.000334 0.001303 4 H -0.000160 0.000092 -0.017318 0.000093 0.001301 -0.000332 5 C 0.401856 0.401837 -0.132902 -0.017292 0.017717 -0.017344 6 H -0.021279 -0.021288 0.017718 0.000092 -0.000160 0.000093 7 H 0.473054 -0.021284 -0.017306 0.001298 0.000092 -0.000332 8 H -0.021284 0.473078 -0.017317 -0.000334 0.000094 0.001308 9 C -0.017306 -0.017317 5.293786 0.401780 0.401842 0.401850 10 H 0.001298 -0.000334 0.401780 0.472994 -0.021285 -0.021280 11 H 0.000092 0.000094 0.401842 -0.021285 0.473041 -0.021290 12 H -0.000332 0.001308 0.401850 -0.021280 -0.021290 0.473099 13 C -0.017329 0.017722 -0.132869 -0.017276 -0.017343 0.017727 14 H -0.000332 0.000092 0.017711 0.000093 0.000093 -0.000160 15 H 0.000094 -0.000160 -0.017291 -0.000336 0.001303 0.000094 16 H 0.001309 0.000094 -0.017330 0.001299 -0.000330 0.000092 17 N -0.026614 -0.026595 0.181667 -0.026559 -0.026593 -0.026614 13 14 15 16 17 1 C -0.132903 -0.017306 -0.017323 0.017722 0.181604 2 H -0.017343 0.001306 -0.000330 0.000093 -0.026653 3 H 0.017715 0.000093 0.000092 -0.000160 -0.026562 4 H -0.017288 -0.000336 0.001300 0.000093 -0.026583 5 C -0.132900 -0.017303 0.017715 -0.017309 0.181624 6 H -0.017295 0.001296 0.000092 -0.000333 -0.026590 7 H -0.017329 -0.000332 0.000094 0.001309 -0.026614 8 H 0.017722 0.000092 -0.000160 0.000094 -0.026595 9 C -0.132869 0.017711 -0.017291 -0.017330 0.181667 10 H -0.017276 0.000093 -0.000336 0.001299 -0.026559 11 H -0.017343 0.000093 0.001303 -0.000330 -0.026593 12 H 0.017727 -0.000160 0.000094 0.000092 -0.026614 13 C 5.293759 0.401799 0.401828 0.401859 0.181641 14 H 0.401799 0.473043 -0.021297 -0.021292 -0.026553 15 H 0.401828 -0.021297 0.473049 -0.021271 -0.026598 16 H 0.401859 -0.021292 -0.021271 0.473059 -0.026619 17 N 0.181641 -0.026553 -0.026598 -0.026619 7.175089 Mulliken atomic charges: 1 1 C -0.231448 2 H 0.208988 3 H 0.209046 4 H 0.209050 5 C -0.231412 6 H 0.209036 7 H 0.209025 8 H 0.209021 9 C -0.231556 10 H 0.209074 11 H 0.209047 12 H 0.209012 13 C -0.231505 14 H 0.209053 15 H 0.209038 16 H 0.209023 17 N -0.582493 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.395636 5 C 0.395670 9 C 0.395578 13 C 0.395609 17 N -0.582493 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= 0.0003 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0392 YY= -26.0407 ZZ= -26.0412 XY= 0.0002 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0011 YY= -0.0003 ZZ= -0.0008 XY= 0.0002 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6472 YYY= 0.1399 ZZZ= 0.1698 XYY= 0.4513 XXY= 0.9841 XXZ= -0.1707 XZZ= 0.1949 YZZ= -1.1177 YYZ= 0.0011 XYZ= 0.2804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.1172 YYYY= -182.5448 ZZZZ= -174.6993 XXXY= -1.7017 XXXZ= 2.4827 YYYX= 3.5996 YYYZ= 0.9033 ZZZX= -2.1998 ZZZY= -0.9803 XXYY= -55.8579 XXZZ= -63.6642 YYZZ= -55.2289 XXYZ= 0.0780 YYXZ= -0.2773 ZZXY= -1.8964 N-N= 2.130220585980D+02 E-N=-9.114721858621D+02 KE= 2.120283852458D+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 0.000000415 -0.000026036 -0.000027397 2 1 0.000000512 -0.000015160 -0.000027064 3 1 0.000004533 0.000004574 0.000019022 4 1 0.000010922 0.000017297 -0.000005532 5 6 -0.000009690 0.000008613 0.000007965 6 1 0.000016845 -0.000006291 0.000012778 7 1 -0.000001283 0.000008017 0.000009026 8 1 -0.000007690 -0.000017414 0.000002478 9 6 -0.000020066 -0.000000777 -0.000007163 10 1 0.000009009 -0.000016535 0.000006820 11 1 0.000024633 -0.000000602 -0.000005610 12 1 -0.000007828 0.000007605 0.000011216 13 6 0.000029722 -0.000012518 -0.000005249 14 1 -0.000024613 -0.000018330 0.000006842 15 1 -0.000007725 0.000010028 -0.000003168 16 1 -0.000011144 0.000023098 0.000001716 17 7 -0.000006554 0.000034432 0.000003320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034432 RMS 0.000014241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050384 RMS 0.000014179 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00238 0.00238 0.04739 Eigenvalues --- 0.04740 0.04741 0.05823 0.05824 0.05824 Eigenvalues --- 0.05824 0.05825 0.05825 0.05826 0.05827 Eigenvalues --- 0.14387 0.14388 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 0.31352 Eigenvalues --- 0.31356 0.31361 0.31364 0.34767 0.34767 Eigenvalues --- 0.34768 0.34768 0.34770 0.34770 0.34770 Eigenvalues --- 0.34771 0.34771 0.34771 0.34771 0.34772 RFO step: Lambda=-3.09308109D-07 EMin= 2.36831092D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00113424 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06049 0.00001 0.00000 0.00003 0.00003 2.06052 R2 2.06054 -0.00001 0.00000 -0.00002 -0.00002 2.06052 R3 2.06048 0.00002 0.00000 0.00005 0.00005 2.06052 R4 2.85323 0.00004 0.00000 0.00014 0.00014 2.85337 R5 2.06048 0.00002 0.00000 0.00005 0.00005 2.06053 R6 2.06048 0.00001 0.00000 0.00003 0.00003 2.06052 R7 2.06048 0.00001 0.00000 0.00004 0.00004 2.06052 R8 2.85329 0.00003 0.00000 0.00009 0.00009 2.85338 R9 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 R10 2.06051 0.00001 0.00000 0.00003 0.00003 2.06053 R11 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R12 2.85347 -0.00001 0.00000 -0.00004 -0.00004 2.85343 R13 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06053 R14 2.06050 0.00001 0.00000 0.00002 0.00002 2.06052 R15 2.06047 0.00001 0.00000 0.00004 0.00004 2.06051 R16 2.85338 -0.00001 0.00000 -0.00004 -0.00004 2.85334 A1 1.92046 -0.00001 0.00000 -0.00003 -0.00003 1.92043 A2 1.92047 -0.00001 0.00000 -0.00005 -0.00005 1.92042 A3 1.90044 0.00005 0.00000 0.00034 0.00034 1.90078 A4 1.92030 0.00002 0.00000 0.00007 0.00007 1.92037 A5 1.90090 -0.00003 0.00000 -0.00019 -0.00019 1.90071 A6 1.90091 -0.00002 0.00000 -0.00013 -0.00013 1.90078 A7 1.92050 0.00000 0.00000 -0.00008 -0.00008 1.92042 A8 1.92043 -0.00001 0.00000 -0.00001 -0.00001 1.92042 A9 1.90072 0.00000 0.00000 0.00001 0.00001 1.90073 A10 1.92040 0.00000 0.00000 0.00001 0.00001 1.92041 A11 1.90079 -0.00001 0.00000 -0.00005 -0.00005 1.90074 A12 1.90064 0.00002 0.00000 0.00013 0.00013 1.90076 A13 1.92035 0.00002 0.00000 0.00005 0.00005 1.92040 A14 1.92045 0.00000 0.00000 -0.00003 -0.00003 1.92043 A15 1.90097 -0.00003 0.00000 -0.00022 -0.00022 1.90075 A16 1.92022 0.00001 0.00000 0.00017 0.00017 1.92039 A17 1.90092 -0.00003 0.00000 -0.00016 -0.00016 1.90076 A18 1.90058 0.00002 0.00000 0.00019 0.00019 1.90077 A19 1.92021 0.00002 0.00000 0.00019 0.00019 1.92040 A20 1.92025 0.00002 0.00000 0.00014 0.00014 1.92039 A21 1.90094 -0.00004 0.00000 -0.00021 -0.00021 1.90072 A22 1.92055 0.00000 0.00000 -0.00007 -0.00007 1.92048 A23 1.90077 0.00000 0.00000 -0.00002 -0.00002 1.90076 A24 1.90078 0.00000 0.00000 -0.00004 -0.00004 1.90074 A25 1.91048 0.00001 0.00000 0.00021 0.00021 1.91069 A26 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A27 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A28 1.91059 0.00000 0.00000 0.00000 0.00000 1.91059 A29 1.91074 -0.00001 0.00000 -0.00010 -0.00010 1.91064 A30 1.91069 0.00000 0.00000 -0.00011 -0.00011 1.91058 D1 -1.04690 0.00000 0.00000 -0.00030 -0.00030 -1.04719 D2 -3.14115 0.00000 0.00000 -0.00043 -0.00043 -3.14158 D3 1.04755 0.00000 0.00000 -0.00029 -0.00029 1.04725 D4 1.04747 0.00001 0.00000 -0.00025 -0.00025 1.04722 D5 -1.04679 0.00000 0.00000 -0.00038 -0.00038 -1.04717 D6 -3.14128 0.00000 0.00000 -0.00024 -0.00024 -3.14152 D7 -3.14128 0.00000 0.00000 -0.00036 -0.00036 3.14155 D8 1.04765 -0.00001 0.00000 -0.00049 -0.00049 1.04716 D9 -1.04684 0.00000 0.00000 -0.00035 -0.00035 -1.04719 D10 1.04591 0.00001 0.00000 0.00235 0.00235 1.04826 D11 3.14020 0.00001 0.00000 0.00249 0.00249 -3.14050 D12 -1.04848 0.00001 0.00000 0.00229 0.00229 -1.04619 D13 3.14042 0.00000 0.00000 0.00223 0.00223 -3.14054 D14 -1.04848 0.00001 0.00000 0.00236 0.00236 -1.04612 D15 1.04603 0.00000 0.00000 0.00216 0.00216 1.04819 D16 -1.04843 0.00001 0.00000 0.00229 0.00229 -1.04615 D17 1.04586 0.00001 0.00000 0.00242 0.00242 1.04828 D18 3.14036 0.00000 0.00000 0.00222 0.00222 -3.14060 D19 -3.14125 0.00001 0.00000 -0.00032 -0.00032 -3.14157 D20 1.04774 -0.00001 0.00000 -0.00058 -0.00058 1.04716 D21 -1.04679 0.00000 0.00000 -0.00039 -0.00039 -1.04718 D22 -1.04671 0.00000 0.00000 -0.00048 -0.00048 -1.04719 D23 -3.14090 -0.00002 0.00000 -0.00074 -0.00074 3.14155 D24 1.04775 -0.00001 0.00000 -0.00055 -0.00055 1.04720 D25 1.04745 0.00001 0.00000 -0.00026 -0.00026 1.04719 D26 -1.04673 0.00000 0.00000 -0.00052 -0.00052 -1.04726 D27 -3.14127 0.00001 0.00000 -0.00033 -0.00033 3.14158 D28 -1.04564 -0.00001 0.00000 -0.00209 -0.00209 -1.04773 D29 1.04864 0.00000 0.00000 -0.00189 -0.00189 1.04675 D30 -3.14010 -0.00001 0.00000 -0.00202 -0.00202 3.14106 D31 1.04863 -0.00001 0.00000 -0.00200 -0.00200 1.04664 D32 -3.14027 0.00001 0.00000 -0.00180 -0.00180 3.14111 D33 -1.04583 0.00000 0.00000 -0.00193 -0.00193 -1.04776 D34 -3.13997 -0.00001 0.00000 -0.00211 -0.00211 3.14111 D35 -1.04569 0.00000 0.00000 -0.00191 -0.00191 -1.04760 D36 1.04876 -0.00001 0.00000 -0.00204 -0.00204 1.04672 Item Value Threshold Converged? Maximum Force 0.000050 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.003655 0.000060 NO RMS Displacement 0.001134 0.000040 NO Predicted change in Energy=-1.546525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010371 -0.823789 -1.265440 2 1 0 0.733256 -1.616354 -1.177197 3 1 0 -1.002773 -1.255761 -1.397600 4 1 0 0.231045 -0.177430 -2.109758 5 6 0 -0.333099 -0.883397 1.178394 6 1 0 0.413602 -1.674859 1.248837 7 1 0 -0.324093 -0.279534 2.086244 8 1 0 -1.322592 -1.315810 1.027245 9 6 0 -1.026146 1.102321 -0.108601 10 1 0 -1.010828 1.690874 0.809170 11 1 0 -0.777017 1.734125 -0.961656 12 1 0 -2.010856 0.655752 -0.249549 13 6 0 1.369586 0.604802 0.195600 14 1 0 2.102734 -0.198562 0.273341 15 1 0 1.600798 1.239925 -0.660022 16 1 0 1.366569 1.197512 1.110810 17 7 0 0.000007 -0.000054 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.090379 1.786729 0.000000 4 H 1.090383 1.786725 1.786693 0.000000 5 C 2.465772 2.687592 2.687538 3.410072 0.000000 6 H 2.688059 2.447701 3.030740 3.681817 1.090384 7 H 3.410048 3.681729 3.681140 4.233797 1.090378 8 H 2.687083 3.029258 2.446581 3.681098 1.090378 9 C 2.465760 3.410071 2.687491 2.687549 2.465714 10 H 3.410051 4.233821 3.681379 3.681433 2.687473 11 H 2.687556 3.681453 3.029922 2.447115 3.410029 12 H 2.687567 3.681460 2.447066 3.029965 2.687540 13 C 2.465723 2.687569 3.409995 2.687534 2.465716 14 H 2.687744 2.447380 3.681560 3.030318 2.687266 15 H 2.687250 3.029593 3.681175 2.446805 3.410018 16 H 3.410012 3.681563 4.233727 3.681296 2.687679 17 N 1.509939 2.129744 2.129689 2.129743 1.509944 6 7 8 9 10 6 H 0.000000 7 H 1.786723 0.000000 8 H 1.786726 1.786715 0.000000 9 C 3.410020 2.686959 2.688007 0.000000 10 H 3.681095 2.446432 3.030660 1.090383 0.000000 11 H 4.233795 3.680986 3.681777 1.090387 1.786718 12 H 3.681698 3.029168 2.447645 1.090387 1.786735 13 C 2.687019 2.687961 3.410016 2.465683 2.687450 14 H 2.446265 3.030291 3.680961 3.409995 3.681215 15 H 3.680916 3.681839 4.233776 2.687719 3.030259 16 H 3.029475 2.447749 3.681761 2.687213 2.446714 17 N 2.129717 2.129713 2.129735 1.509969 2.129747 11 12 13 14 15 11 H 0.000000 12 H 1.786713 0.000000 13 C 2.687474 3.410006 0.000000 14 H 3.681503 4.233780 1.090387 0.000000 15 H 2.447288 3.681547 1.090380 1.786715 0.000000 16 H 3.029526 3.681179 1.090377 1.786705 1.786758 17 N 2.129759 2.129768 1.509923 2.129694 2.129712 16 17 16 H 0.000000 17 N 2.129698 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 -1.431985 -0.279996 0.388620 2 1 0 -1.797363 -1.125917 -0.194342 3 1 0 -1.469657 -0.515501 1.452596 4 1 0 -2.034048 0.604947 0.180459 5 6 0 0.845841 -1.218309 0.283242 6 1 0 0.463935 -2.056863 -0.299777 7 1 0 1.877245 -1.005775 0.000471 8 1 0 0.790065 -1.447400 1.347823 9 6 0 0.519159 1.170309 0.800474 10 1 0 1.552855 1.364317 0.512779 11 1 0 -0.097651 2.044287 0.589165 12 1 0 0.466683 0.923821 1.861339 13 6 0 0.067000 0.328009 -1.472338 14 1 0 -0.309203 -0.522708 -2.041282 15 1 0 -0.546833 1.208026 -1.666522 16 1 0 1.104064 0.528872 -1.742665 17 7 0 -0.000027 -0.000027 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6142647 4.6141546 4.6140921 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 213.0198807643 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=75478196. SCF Done: E(RB3LYP) = -214.183013689 A.U. after 12 cycles Convg = 0.1213D-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 -0.000008290 -0.000004785 -0.000004624 2 1 0.000001382 -0.000001733 0.000003292 3 1 -0.000001689 -0.000004446 -0.000002097 4 1 0.000004270 0.000000759 0.000006054 5 6 0.000006893 -0.000006610 0.000004649 6 1 -0.000005854 -0.000003468 -0.000003611 7 1 0.000006446 -0.000000161 0.000001839 8 1 -0.000002815 0.000006521 0.000001525 9 6 -0.000009012 0.000000223 -0.000014288 10 1 -0.000000470 -0.000001910 -0.000000650 11 1 0.000004025 -0.000005553 0.000002313 12 1 0.000004983 -0.000003234 0.000002772 13 6 0.000018595 -0.000010541 0.000001682 14 1 -0.000001141 0.000004561 -0.000004554 15 1 -0.000003015 0.000007984 0.000004213 16 1 0.000000720 0.000003760 -0.000000240 17 7 -0.000015027 0.000018633 0.000001723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018633 RMS 0.000006340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016202 RMS 0.000003887 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.80D-07 DEPred=-1.55D-07 R= 3.10D+00 Trust test= 3.10D+00 RLast= 9.34D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00233 0.00237 0.00238 0.00386 0.04719 Eigenvalues --- 0.04740 0.04780 0.05709 0.05824 0.05825 Eigenvalues --- 0.05825 0.05825 0.05825 0.05826 0.05883 Eigenvalues --- 0.14203 0.14398 0.15071 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16224 0.30896 Eigenvalues --- 0.31353 0.31362 0.31510 0.34644 0.34768 Eigenvalues --- 0.34768 0.34768 0.34769 0.34770 0.34770 Eigenvalues --- 0.34771 0.34771 0.34771 0.34771 0.34826 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-6.12686380D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.67777 0.32223 Iteration 1 RMS(Cart)= 0.00046829 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 -0.00001 0.00001 0.00001 2.06052 R2 2.06052 0.00000 0.00001 0.00000 0.00000 2.06052 R3 2.06052 0.00000 -0.00002 0.00001 0.00000 2.06052 R4 2.85337 0.00000 -0.00005 0.00006 0.00002 2.85339 R5 2.06053 0.00000 -0.00002 0.00002 0.00000 2.06053 R6 2.06052 0.00000 -0.00001 0.00001 0.00000 2.06052 R7 2.06052 0.00000 -0.00001 0.00002 0.00000 2.06052 R8 2.85338 0.00000 -0.00003 0.00005 0.00002 2.85340 R9 2.06052 0.00000 0.00000 -0.00001 0.00000 2.06052 R10 2.06053 0.00000 -0.00001 0.00000 -0.00001 2.06053 R11 2.06053 0.00000 0.00000 0.00000 -0.00001 2.06053 R12 2.85343 -0.00001 0.00001 -0.00003 -0.00002 2.85341 R13 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 R14 2.06052 0.00000 -0.00001 0.00001 0.00000 2.06052 R15 2.06051 0.00000 -0.00001 0.00002 0.00001 2.06052 R16 2.85334 0.00002 0.00001 0.00002 0.00003 2.85337 A1 1.92043 0.00000 0.00001 -0.00001 0.00000 1.92043 A2 1.92042 0.00000 0.00002 -0.00003 -0.00001 1.92041 A3 1.90078 0.00000 -0.00011 0.00010 0.00000 1.90078 A4 1.92037 0.00000 -0.00002 0.00005 0.00003 1.92040 A5 1.90071 0.00001 0.00006 -0.00003 0.00003 1.90074 A6 1.90078 -0.00001 0.00004 -0.00009 -0.00004 1.90073 A7 1.92042 0.00000 0.00003 -0.00002 0.00000 1.92042 A8 1.92042 0.00000 0.00000 -0.00001 0.00000 1.92042 A9 1.90073 0.00000 0.00000 0.00002 0.00001 1.90075 A10 1.92041 0.00000 0.00000 0.00001 0.00000 1.92041 A11 1.90074 0.00000 0.00002 -0.00001 0.00000 1.90074 A12 1.90076 0.00000 -0.00004 0.00003 -0.00001 1.90075 A13 1.92040 0.00000 -0.00002 0.00004 0.00002 1.92042 A14 1.92043 0.00000 0.00001 -0.00001 0.00000 1.92043 A15 1.90075 0.00000 0.00007 -0.00008 -0.00001 1.90074 A16 1.92039 0.00001 -0.00005 0.00009 0.00004 1.92042 A17 1.90076 -0.00001 0.00005 -0.00009 -0.00004 1.90072 A18 1.90077 -0.00001 -0.00006 0.00004 -0.00002 1.90075 A19 1.92040 0.00000 -0.00006 0.00009 0.00002 1.92042 A20 1.92039 0.00000 -0.00004 0.00007 0.00002 1.92041 A21 1.90072 0.00000 0.00007 -0.00005 0.00001 1.90074 A22 1.92048 0.00000 0.00002 -0.00007 -0.00005 1.92043 A23 1.90076 0.00000 0.00001 -0.00001 -0.00001 1.90075 A24 1.90074 0.00000 0.00001 -0.00002 -0.00001 1.90073 A25 1.91069 0.00000 -0.00007 0.00005 -0.00002 1.91067 A26 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 A27 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 A28 1.91059 0.00000 0.00000 0.00003 0.00003 1.91062 A29 1.91064 0.00000 0.00003 -0.00004 0.00000 1.91064 A30 1.91058 0.00000 0.00004 -0.00001 0.00002 1.91060 D1 -1.04719 0.00000 0.00010 0.00015 0.00025 -1.04695 D2 -3.14158 0.00000 0.00014 0.00010 0.00024 -3.14134 D3 1.04725 0.00000 0.00009 0.00014 0.00023 1.04749 D4 1.04722 0.00000 0.00008 0.00018 0.00026 1.04748 D5 -1.04717 0.00000 0.00012 0.00013 0.00025 -1.04692 D6 -3.14152 0.00000 0.00008 0.00016 0.00024 -3.14128 D7 3.14155 0.00000 0.00011 0.00017 0.00029 -3.14135 D8 1.04716 0.00000 0.00016 0.00012 0.00028 1.04744 D9 -1.04719 0.00000 0.00011 0.00016 0.00027 -1.04691 D10 1.04826 0.00000 -0.00076 -0.00039 -0.00114 1.04712 D11 -3.14050 -0.00001 -0.00080 -0.00037 -0.00117 3.14151 D12 -1.04619 0.00000 -0.00074 -0.00039 -0.00113 -1.04732 D13 -3.14054 0.00000 -0.00072 -0.00041 -0.00113 3.14151 D14 -1.04612 -0.00001 -0.00076 -0.00040 -0.00116 -1.04728 D15 1.04819 0.00000 -0.00070 -0.00042 -0.00112 1.04707 D16 -1.04615 0.00000 -0.00074 -0.00040 -0.00114 -1.04728 D17 1.04828 -0.00001 -0.00078 -0.00039 -0.00116 1.04711 D18 -3.14060 0.00000 -0.00072 -0.00041 -0.00112 3.14146 D19 -3.14157 0.00000 0.00010 -0.00017 -0.00007 3.14154 D20 1.04716 0.00000 0.00019 -0.00024 -0.00005 1.04711 D21 -1.04718 0.00000 0.00012 -0.00020 -0.00008 -1.04726 D22 -1.04719 0.00000 0.00015 -0.00023 -0.00007 -1.04726 D23 3.14155 0.00000 0.00024 -0.00029 -0.00005 3.14149 D24 1.04720 0.00000 0.00018 -0.00026 -0.00008 1.04712 D25 1.04719 0.00000 0.00008 -0.00015 -0.00006 1.04713 D26 -1.04726 0.00000 0.00017 -0.00021 -0.00004 -1.04730 D27 3.14158 0.00000 0.00011 -0.00017 -0.00007 3.14152 D28 -1.04773 0.00000 0.00067 -0.00008 0.00060 -1.04713 D29 1.04675 0.00000 0.00061 -0.00004 0.00057 1.04732 D30 3.14106 0.00000 0.00065 -0.00003 0.00062 -3.14151 D31 1.04664 0.00001 0.00064 -0.00001 0.00063 1.04727 D32 3.14111 0.00000 0.00058 0.00003 0.00061 -3.14146 D33 -1.04776 0.00001 0.00062 0.00003 0.00065 -1.04710 D34 3.14111 0.00000 0.00068 -0.00012 0.00056 -3.14151 D35 -1.04760 0.00000 0.00062 -0.00008 0.00054 -1.04706 D36 1.04672 0.00000 0.00066 -0.00007 0.00059 1.04730 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.001995 0.000060 NO RMS Displacement 0.000468 0.000040 NO Predicted change in Energy=-3.348662D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010266 -0.823863 -1.265383 2 1 0 0.733244 -1.616521 -1.176953 3 1 0 -1.002697 -1.255719 -1.397723 4 1 0 0.231427 -0.177563 -2.109665 5 6 0 -0.333092 -0.883358 1.178441 6 1 0 0.413001 -1.675448 1.248265 7 1 0 -0.323037 -0.279686 2.086411 8 1 0 -1.323032 -1.314931 1.027806 9 6 0 -1.026231 1.102234 -0.108742 10 1 0 -1.011060 1.690813 0.809014 11 1 0 -0.777026 1.734006 -0.961794 12 1 0 -2.010878 0.655562 -0.249773 13 6 0 1.369547 0.604918 0.195638 14 1 0 2.102830 -0.198368 0.272856 15 1 0 1.600486 1.240508 -0.659712 16 1 0 1.366609 1.197219 1.111117 17 7 0 -0.000001 -0.000041 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090383 0.000000 3 H 1.090382 1.786732 0.000000 4 H 1.090381 1.786721 1.786713 0.000000 5 C 2.465772 2.687468 2.687684 3.410054 0.000000 6 H 2.687523 2.446981 3.030120 3.681348 1.090384 7 H 3.410055 3.681359 3.681544 4.233782 1.090380 8 H 2.687604 3.029883 2.447307 3.681531 1.090380 9 C 2.465736 3.410053 2.687373 2.687616 2.465737 10 H 3.410030 4.233807 3.681278 3.681479 2.687466 11 H 2.687524 3.681473 3.029756 2.447179 3.410026 12 H 2.687491 3.681335 2.446878 3.030054 2.687570 13 C 2.465742 2.687690 3.410031 2.687381 2.465734 14 H 2.687489 2.447217 3.681457 3.029684 2.687565 15 H 2.687562 3.030224 3.681355 2.446959 3.410034 16 H 3.410031 3.681515 4.233769 3.681318 2.687436 17 N 1.509948 2.129751 2.129721 2.129717 1.509952 6 7 8 9 10 6 H 0.000000 7 H 1.786726 0.000000 8 H 1.786725 1.786719 0.000000 9 C 3.410041 2.687542 2.687475 0.000000 10 H 3.681386 2.447036 3.029801 1.090381 0.000000 11 H 4.233781 3.681387 3.681392 1.090383 1.786728 12 H 3.681428 3.030058 2.447076 1.090383 1.786732 13 C 2.687578 2.687450 3.410030 2.465710 2.687506 14 H 2.447184 3.029921 3.681466 3.410015 3.681410 15 H 3.681480 3.681320 4.233786 2.687439 3.029868 16 H 3.029916 2.446906 3.681305 2.687520 2.447082 17 N 2.129733 2.129724 2.129733 1.509961 2.129731 11 12 13 14 15 11 H 0.000000 12 H 1.786731 0.000000 13 C 2.687428 3.410019 0.000000 14 H 3.681304 4.233784 1.090382 0.000000 15 H 2.446908 3.681326 1.090381 1.786728 0.000000 16 H 3.029897 3.681417 1.090381 1.786719 1.786731 17 N 2.129720 2.129746 1.509940 2.129716 2.129723 16 17 16 H 0.000000 17 N 2.129711 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 -1.288903 -0.766437 -0.176886 2 1 0 -1.240363 -1.328850 -1.109769 3 1 0 -1.412512 -1.448748 0.664604 4 1 0 -2.118543 -0.059643 -0.209610 5 6 0 1.158484 -0.967327 0.046656 6 1 0 1.188392 -1.528066 -0.888017 7 1 0 2.083655 -0.404590 0.174385 8 1 0 1.016547 -1.648270 0.886357 9 6 0 -0.053437 0.783844 1.289438 10 1 0 0.880951 1.333229 1.407866 11 1 0 -0.892438 1.478905 1.245801 12 1 0 -0.186343 0.089594 2.119672 13 6 0 0.183860 0.949927 -1.159201 14 1 0 0.221101 0.374765 -2.084801 15 1 0 -0.656926 1.643746 -1.184163 16 1 0 1.116478 1.498020 -1.022274 17 7 0 -0.000004 -0.000019 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6142041 4.6141327 4.6140940 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 213.0193618964 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=75478196. SCF Done: E(RB3LYP) = -214.183014218 A.U. after 10 cycles Convg = 0.9731D-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 -0.000000774 -0.000005649 -0.000004318 2 1 -0.000001374 -0.000000186 0.000002829 3 1 -0.000000125 -0.000000307 0.000001485 4 1 -0.000001677 0.000000590 0.000000920 5 6 -0.000002193 -0.000013559 0.000001932 6 1 0.000001428 0.000002388 0.000000000 7 1 -0.000000762 0.000001916 0.000000890 8 1 0.000001300 0.000001438 -0.000003483 9 6 -0.000000291 -0.000004016 -0.000000189 10 1 -0.000000679 -0.000000131 -0.000002051 11 1 -0.000000480 -0.000001157 0.000000678 12 1 0.000001938 -0.000000573 0.000000846 13 6 0.000013198 -0.000004088 0.000002208 14 1 -0.000001796 0.000001517 -0.000000862 15 1 -0.000002489 -0.000000389 0.000003293 16 1 -0.000000725 -0.000001707 -0.000000629 17 7 -0.000004498 0.000023911 -0.000003550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023911 RMS 0.000004736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006077 RMS 0.000002120 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= -5.30D-07 DEPred=-3.35D-08 R= 1.58D+01 Trust test= 1.58D+01 RLast= 3.95D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00234 0.00238 0.00242 0.00445 0.04720 Eigenvalues --- 0.04745 0.04896 0.05675 0.05825 0.05825 Eigenvalues --- 0.05825 0.05825 0.05826 0.05837 0.05935 Eigenvalues --- 0.13901 0.14404 0.15105 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16093 0.16264 0.30262 Eigenvalues --- 0.31355 0.31369 0.31408 0.34624 0.34768 Eigenvalues --- 0.34768 0.34768 0.34769 0.34770 0.34771 Eigenvalues --- 0.34771 0.34771 0.34771 0.34792 0.34857 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.30465170D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68017 0.19466 0.12517 Iteration 1 RMS(Cart)= 0.00012886 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 -0.00001 0.00001 0.00000 2.06052 R2 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R3 2.06052 0.00000 -0.00001 0.00000 0.00000 2.06052 R4 2.85339 0.00000 -0.00002 0.00003 0.00001 2.85340 R5 2.06053 0.00000 -0.00001 0.00001 0.00000 2.06053 R6 2.06052 0.00000 -0.00001 0.00001 0.00000 2.06053 R7 2.06052 0.00000 -0.00001 0.00000 0.00000 2.06052 R8 2.85340 0.00000 -0.00002 0.00003 0.00001 2.85341 R9 2.06052 0.00000 0.00000 -0.00001 0.00000 2.06052 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85341 0.00000 0.00001 -0.00002 -0.00001 2.85340 R13 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06052 R14 2.06052 0.00000 0.00000 0.00000 -0.00001 2.06052 R15 2.06052 0.00000 -0.00001 0.00001 0.00000 2.06052 R16 2.85337 0.00001 -0.00001 0.00002 0.00002 2.85339 A1 1.92043 0.00000 0.00000 -0.00001 -0.00001 1.92042 A2 1.92041 0.00000 0.00001 0.00001 0.00002 1.92043 A3 1.90078 0.00000 -0.00004 0.00003 -0.00001 1.90077 A4 1.92040 0.00000 -0.00002 0.00003 0.00001 1.92041 A5 1.90074 0.00000 0.00001 -0.00002 -0.00001 1.90073 A6 1.90073 0.00000 0.00003 -0.00003 0.00000 1.90073 A7 1.92042 0.00000 0.00001 -0.00001 0.00000 1.92042 A8 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A9 1.90075 0.00000 -0.00001 0.00000 0.00000 1.90074 A10 1.92041 0.00000 0.00000 0.00001 0.00001 1.92042 A11 1.90074 0.00000 0.00001 -0.00001 0.00000 1.90073 A12 1.90075 0.00000 -0.00001 -0.00001 -0.00002 1.90073 A13 1.92042 0.00000 -0.00001 0.00002 0.00000 1.92043 A14 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A15 1.90074 0.00000 0.00003 -0.00002 0.00001 1.90074 A16 1.92042 0.00000 -0.00003 0.00004 0.00001 1.92043 A17 1.90072 0.00000 0.00003 -0.00004 -0.00001 1.90071 A18 1.90075 0.00000 -0.00002 0.00001 -0.00001 1.90074 A19 1.92042 0.00000 -0.00003 0.00004 0.00001 1.92044 A20 1.92041 0.00000 -0.00003 0.00003 0.00001 1.92042 A21 1.90074 0.00000 0.00002 -0.00002 0.00000 1.90074 A22 1.92043 0.00000 0.00002 -0.00003 -0.00001 1.92042 A23 1.90075 0.00000 0.00000 -0.00001 -0.00001 1.90074 A24 1.90073 0.00000 0.00001 -0.00002 -0.00001 1.90073 A25 1.91067 0.00000 -0.00002 -0.00003 -0.00006 1.91062 A26 1.91062 0.00000 0.00001 -0.00002 -0.00001 1.91061 A27 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A28 1.91062 0.00000 -0.00001 0.00002 0.00001 1.91063 A29 1.91064 0.00000 0.00001 -0.00002 -0.00001 1.91063 A30 1.91060 0.00000 0.00001 0.00004 0.00005 1.91065 D1 -1.04695 0.00000 -0.00004 0.00005 0.00000 -1.04694 D2 -3.14134 0.00000 -0.00002 0.00006 0.00003 -3.14131 D3 1.04749 0.00000 -0.00004 0.00001 -0.00003 1.04745 D4 1.04748 0.00000 -0.00005 0.00004 -0.00002 1.04746 D5 -1.04692 0.00000 -0.00003 0.00005 0.00001 -1.04691 D6 -3.14128 0.00000 -0.00005 0.00000 -0.00005 -3.14133 D7 -3.14135 0.00000 -0.00005 0.00004 -0.00001 -3.14136 D8 1.04744 0.00000 -0.00003 0.00005 0.00002 1.04746 D9 -1.04691 0.00000 -0.00004 0.00000 -0.00005 -1.04696 D10 1.04712 0.00000 0.00007 0.00010 0.00017 1.04729 D11 3.14151 0.00000 0.00006 0.00007 0.00013 -3.14154 D12 -1.04732 0.00000 0.00007 0.00012 0.00020 -1.04713 D13 3.14151 0.00000 0.00008 0.00009 0.00017 -3.14150 D14 -1.04728 0.00000 0.00008 0.00006 0.00013 -1.04714 D15 1.04707 0.00000 0.00009 0.00011 0.00020 1.04727 D16 -1.04728 0.00000 0.00008 0.00009 0.00017 -1.04711 D17 1.04711 0.00000 0.00007 0.00006 0.00013 1.04725 D18 3.14146 0.00000 0.00008 0.00011 0.00019 -3.14153 D19 3.14154 0.00000 0.00006 0.00000 0.00006 -3.14159 D20 1.04711 0.00000 0.00009 0.00004 0.00013 1.04724 D21 -1.04726 0.00000 0.00007 0.00003 0.00010 -1.04715 D22 -1.04726 0.00000 0.00008 -0.00002 0.00007 -1.04720 D23 3.14149 0.00000 0.00011 0.00002 0.00013 -3.14156 D24 1.04712 0.00000 0.00009 0.00001 0.00011 1.04723 D25 1.04713 0.00000 0.00005 0.00001 0.00006 1.04719 D26 -1.04730 0.00000 0.00008 0.00005 0.00013 -1.04717 D27 3.14152 0.00000 0.00006 0.00004 0.00011 -3.14156 D28 -1.04713 0.00000 0.00007 0.00024 0.00031 -1.04683 D29 1.04732 0.00000 0.00005 0.00019 0.00024 1.04756 D30 -3.14151 0.00000 0.00006 0.00023 0.00028 -3.14123 D31 1.04727 0.00000 0.00005 0.00027 0.00032 1.04759 D32 -3.14146 0.00000 0.00003 0.00023 0.00026 -3.14121 D33 -1.04710 0.00000 0.00003 0.00026 0.00029 -1.04681 D34 -3.14151 0.00000 0.00008 0.00022 0.00030 -3.14121 D35 -1.04706 0.00000 0.00007 0.00017 0.00024 -1.04682 D36 1.04730 0.00000 0.00007 0.00021 0.00027 1.04758 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000485 0.000060 NO RMS Displacement 0.000129 0.000040 NO Predicted change in Energy=-3.870648D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010283 -0.823874 -1.265358 2 1 0 0.733213 -1.616542 -1.176894 3 1 0 -1.002722 -1.255724 -1.397658 4 1 0 0.231406 -0.177606 -2.109664 5 6 0 -0.333102 -0.883343 1.178428 6 1 0 0.413082 -1.675338 1.248345 7 1 0 -0.323217 -0.279647 2.086387 8 1 0 -1.322975 -1.315028 1.027678 9 6 0 -1.026230 1.102252 -0.108770 10 1 0 -1.011012 1.690910 0.808931 11 1 0 -0.777077 1.733946 -0.961893 12 1 0 -2.010876 0.655552 -0.249702 13 6 0 1.369584 0.604907 0.195654 14 1 0 2.102872 -0.198396 0.272600 15 1 0 1.600426 1.240715 -0.659556 16 1 0 1.366727 1.196983 1.111277 17 7 0 0.000007 -0.000006 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090383 0.000000 3 H 1.090382 1.786728 0.000000 4 H 1.090381 1.786732 1.786719 0.000000 5 C 2.465733 2.687406 2.687616 3.410027 0.000000 6 H 2.687551 2.446982 3.030166 3.681363 1.090383 7 H 3.410030 3.681349 3.681443 4.233777 1.090383 8 H 2.687453 3.029679 2.447107 3.681405 1.090379 9 C 2.465726 3.410039 2.687347 2.687612 2.465744 10 H 3.410025 4.233800 3.681271 3.681460 2.687540 11 H 2.687472 3.681436 3.029675 2.447130 3.410028 12 H 2.687496 3.681321 2.446866 3.030089 2.687504 13 C 2.465766 2.687692 3.410047 2.687427 2.465739 14 H 2.687371 2.447067 3.681361 3.029521 2.687684 15 H 2.687733 3.030448 3.681492 2.447175 3.410034 16 H 3.410046 3.681439 4.233771 3.681428 2.687318 17 N 1.509953 2.129748 2.129718 2.129720 1.509959 6 7 8 9 10 6 H 0.000000 7 H 1.786730 0.000000 8 H 1.786732 1.786726 0.000000 9 C 3.410042 2.687487 2.687529 0.000000 10 H 3.681407 2.447050 3.029989 1.090379 0.000000 11 H 4.233775 3.681380 3.681391 1.090382 1.786727 12 H 3.681408 3.029868 2.447058 1.090381 1.786729 13 C 2.687484 2.687542 3.410027 2.465755 2.687517 14 H 2.447208 3.030237 3.681499 3.410045 3.681494 15 H 3.681472 3.681318 4.233775 2.687351 3.029642 16 H 3.029596 2.446873 3.681260 2.687700 2.447247 17 N 2.129736 2.129730 2.129722 1.509954 2.129730 11 12 13 14 15 11 H 0.000000 12 H 1.786732 0.000000 13 C 2.687527 3.410046 0.000000 14 H 3.681308 4.233787 1.090379 0.000000 15 H 2.446877 3.681290 1.090378 1.786731 0.000000 16 H 3.030225 3.681523 1.090380 1.786721 1.786723 17 N 2.129708 2.129730 1.509949 2.129723 2.129723 16 17 16 H 0.000000 17 N 2.129713 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 -0.951474 -0.378849 -1.109560 2 1 0 -0.489347 -1.153530 -1.722131 3 1 0 -1.876349 -0.752841 -0.669481 4 1 0 -1.156591 0.503925 -1.715832 5 6 0 0.293283 -1.214375 0.848071 6 1 0 0.746188 -1.982503 0.220542 7 1 0 0.980451 -0.930635 1.645709 8 1 0 -0.640949 -1.582328 1.273216 9 6 0 -0.628009 1.072770 0.857158 10 1 0 0.066197 1.339191 1.654668 11 1 0 -0.835785 1.944579 0.236102 12 1 0 -1.555233 0.687494 1.282306 13 6 0 1.286199 0.520448 -0.595666 14 1 0 1.731322 -0.260720 -1.212568 15 1 0 1.064004 1.396700 -1.205368 16 1 0 1.966031 0.790650 0.212881 17 7 0 0.000010 0.000008 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141862 4.6141246 4.6140894 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 213.0191990987 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=75478196. SCF Done: E(RB3LYP) = -214.183013440 A.U. after 11 cycles Convg = 0.4008D-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 0.000005948 -0.000000252 -0.000001477 2 1 0.000002128 0.000000798 -0.000002514 3 1 0.000002377 -0.000000480 -0.000006587 4 1 0.000000293 -0.000001992 -0.000007724 5 6 0.000001506 -0.000001554 -0.000000001 6 1 -0.000003900 0.000003447 0.000000277 7 1 -0.000000941 -0.000002145 -0.000002768 8 1 -0.000002112 -0.000001411 -0.000003293 9 6 0.000004991 -0.000002512 -0.000009017 10 1 0.000001689 -0.000000787 0.000001743 11 1 -0.000000799 -0.000002911 0.000000760 12 1 0.000002521 0.000000253 0.000000656 13 6 -0.000001093 -0.000000729 -0.000001621 14 1 0.000001207 0.000001570 0.000003053 15 1 0.000000633 -0.000003177 0.000002138 16 1 0.000001187 0.000002681 -0.000000466 17 7 -0.000015635 0.000009202 0.000026841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026841 RMS 0.000005334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016315 RMS 0.000003226 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= 7.78D-07 DEPred=-3.87D-09 R=-2.01D+02 Trust test=-2.01D+02 RLast= 1.04D-03 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00186 0.00238 0.00380 0.00518 0.03920 Eigenvalues --- 0.04739 0.05412 0.05623 0.05809 0.05825 Eigenvalues --- 0.05825 0.05826 0.05826 0.05883 0.06315 Eigenvalues --- 0.13875 0.14451 0.14959 0.15744 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16163 0.20052 0.28739 Eigenvalues --- 0.31326 0.31367 0.33430 0.34580 0.34700 Eigenvalues --- 0.34768 0.34768 0.34769 0.34769 0.34770 Eigenvalues --- 0.34771 0.34771 0.34771 0.34807 0.39364 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.68059564D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.49779 0.26791 0.15430 0.08000 Iteration 1 RMS(Cart)= 0.00009699 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06053 R2 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R3 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R4 2.85340 0.00002 -0.00002 0.00006 0.00004 2.85343 R5 2.06053 0.00000 0.00000 0.00000 -0.00001 2.06052 R6 2.06053 0.00000 -0.00001 0.00001 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00001 0.00000 2.06052 R8 2.85341 0.00000 -0.00002 0.00002 0.00001 2.85342 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06052 R11 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06052 R12 2.85340 -0.00001 0.00001 -0.00004 -0.00003 2.85337 R13 2.06052 0.00000 0.00001 -0.00001 0.00000 2.06051 R14 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.85339 0.00000 -0.00001 0.00003 0.00002 2.85341 A1 1.92042 0.00000 0.00001 -0.00002 -0.00001 1.92041 A2 1.92043 0.00000 0.00000 0.00000 -0.00001 1.92042 A3 1.90077 0.00000 -0.00002 0.00003 0.00000 1.90077 A4 1.92041 -0.00001 -0.00002 0.00000 -0.00002 1.92039 A5 1.90073 0.00001 0.00001 0.00000 0.00001 1.90074 A6 1.90073 0.00001 0.00002 -0.00001 0.00002 1.90075 A7 1.92042 0.00000 0.00000 -0.00001 0.00000 1.92042 A8 1.92043 0.00000 -0.00001 0.00001 0.00001 1.92044 A9 1.90074 0.00000 0.00000 0.00000 0.00000 1.90074 A10 1.92042 0.00000 -0.00001 0.00002 0.00001 1.92044 A11 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A12 1.90073 0.00000 0.00000 -0.00002 -0.00002 1.90071 A13 1.92043 0.00000 -0.00001 0.00003 0.00001 1.92044 A14 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A15 1.90074 0.00000 0.00002 -0.00003 -0.00002 1.90073 A16 1.92043 0.00000 -0.00003 0.00004 0.00002 1.92045 A17 1.90071 0.00000 0.00003 -0.00003 -0.00001 1.90070 A18 1.90074 0.00000 -0.00001 0.00000 -0.00001 1.90073 A19 1.92044 0.00000 -0.00003 0.00003 0.00000 1.92044 A20 1.92042 0.00000 -0.00002 0.00003 0.00001 1.92043 A21 1.90074 0.00000 0.00001 0.00000 0.00001 1.90075 A22 1.92042 0.00000 0.00002 -0.00004 -0.00002 1.92040 A23 1.90074 0.00000 0.00001 -0.00002 -0.00002 1.90073 A24 1.90073 0.00000 0.00001 0.00000 0.00001 1.90074 A25 1.91062 0.00000 0.00001 -0.00004 -0.00002 1.91060 A26 1.91061 0.00000 0.00001 -0.00002 -0.00001 1.91060 A27 1.91066 0.00000 -0.00001 -0.00002 -0.00002 1.91064 A28 1.91063 0.00000 -0.00001 0.00003 0.00002 1.91065 A29 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A30 1.91065 0.00000 -0.00002 0.00005 0.00002 1.91067 D1 -1.04694 0.00000 -0.00004 -0.00003 -0.00007 -1.04701 D2 -3.14131 0.00000 -0.00004 -0.00004 -0.00008 -3.14138 D3 1.04745 0.00000 -0.00001 -0.00007 -0.00008 1.04737 D4 1.04746 0.00000 -0.00003 -0.00004 -0.00007 1.04739 D5 -1.04691 0.00000 -0.00004 -0.00004 -0.00008 -1.04698 D6 -3.14133 0.00000 -0.00001 -0.00007 -0.00008 -3.14141 D7 -3.14136 0.00000 -0.00003 -0.00004 -0.00007 -3.14143 D8 1.04746 0.00000 -0.00004 -0.00004 -0.00008 1.04738 D9 -1.04696 0.00000 -0.00001 -0.00007 -0.00009 -1.04705 D10 1.04729 0.00000 -0.00001 0.00002 0.00001 1.04730 D11 -3.14154 0.00000 0.00001 -0.00001 -0.00001 -3.14154 D12 -1.04713 0.00000 -0.00002 0.00006 0.00004 -1.04709 D13 -3.14150 0.00000 0.00000 0.00000 0.00000 -3.14150 D14 -1.04714 0.00000 0.00002 -0.00003 -0.00001 -1.04715 D15 1.04727 0.00000 -0.00001 0.00005 0.00004 1.04731 D16 -1.04711 0.00000 0.00000 0.00001 0.00001 -1.04710 D17 1.04725 0.00000 0.00001 -0.00002 0.00000 1.04724 D18 -3.14153 0.00000 -0.00001 0.00006 0.00004 -3.14149 D19 -3.14159 0.00000 0.00001 0.00023 0.00024 -3.14134 D20 1.04724 0.00000 -0.00001 0.00027 0.00026 1.04750 D21 -1.04715 0.00000 0.00000 0.00023 0.00022 -1.04693 D22 -1.04720 0.00000 0.00002 0.00022 0.00025 -1.04695 D23 -3.14156 0.00000 0.00000 0.00026 0.00027 -3.14129 D24 1.04723 0.00000 0.00001 0.00022 0.00023 1.04746 D25 1.04719 0.00000 0.00000 0.00026 0.00026 1.04745 D26 -1.04717 0.00000 -0.00001 0.00029 0.00028 -1.04689 D27 -3.14156 0.00000 -0.00001 0.00025 0.00024 -3.14133 D28 -1.04683 0.00000 -0.00013 0.00007 -0.00006 -1.04688 D29 1.04756 0.00000 -0.00011 0.00002 -0.00009 1.04747 D30 -3.14123 0.00000 -0.00012 0.00008 -0.00004 -3.14127 D31 1.04759 0.00000 -0.00015 0.00010 -0.00005 1.04753 D32 -3.14121 0.00000 -0.00013 0.00004 -0.00009 -3.14129 D33 -1.04681 0.00000 -0.00015 0.00011 -0.00004 -1.04685 D34 -3.14121 0.00000 -0.00012 0.00004 -0.00008 -3.14129 D35 -1.04682 0.00000 -0.00009 -0.00002 -0.00011 -1.04693 D36 1.04758 0.00000 -0.00011 0.00005 -0.00006 1.04751 Item Value Threshold Converged? Maximum Force 0.000016 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000454 0.000060 NO RMS Displacement 0.000097 0.000040 NO Predicted change in Energy=-2.850945D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010269 -0.823846 -1.265365 2 1 0 0.733276 -1.616472 -1.176933 3 1 0 -1.002680 -1.255762 -1.397661 4 1 0 0.231357 -0.177560 -2.109680 5 6 0 -0.333130 -0.883367 1.178415 6 1 0 0.413059 -1.675353 1.248323 7 1 0 -0.323272 -0.279701 2.086393 8 1 0 -1.322997 -1.315052 1.027610 9 6 0 -1.026230 1.102261 -0.108767 10 1 0 -1.010849 1.691054 0.808845 11 1 0 -0.777194 1.733806 -0.962029 12 1 0 -2.010900 0.655546 -0.249461 13 6 0 1.369595 0.604901 0.195686 14 1 0 2.102863 -0.198411 0.272687 15 1 0 1.600461 1.240662 -0.659548 16 1 0 1.366736 1.197038 1.111271 17 7 0 -0.000002 0.000015 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090383 0.000000 3 H 1.090382 1.786723 0.000000 4 H 1.090384 1.786731 1.786712 0.000000 5 C 2.465733 2.687439 2.687590 3.410041 0.000000 6 H 2.687544 2.447013 3.030116 3.681383 1.090380 7 H 3.410036 3.681379 3.681430 4.233802 1.090383 8 H 2.687428 3.029707 2.447050 3.681371 1.090380 9 C 2.465721 3.410036 2.687391 2.687586 2.465754 10 H 3.410018 4.233794 3.681366 3.681383 2.687662 11 H 2.687335 3.681313 3.029544 2.446957 3.410028 12 H 2.687598 3.681409 2.447032 3.030214 2.687377 13 C 2.465768 2.687654 3.410061 2.687480 2.465760 14 H 2.687397 2.447052 3.681366 3.029628 2.687671 15 H 2.687686 3.030331 3.681479 2.447179 3.410041 16 H 3.410060 3.681438 4.233805 3.681458 2.687404 17 N 1.509972 2.129768 2.129745 2.129750 1.509962 6 7 8 9 10 6 H 0.000000 7 H 1.786726 0.000000 8 H 1.786734 1.786735 0.000000 9 C 3.410042 2.687508 2.687531 0.000000 10 H 3.681488 2.447196 3.030176 1.090378 0.000000 11 H 4.233760 3.681459 3.681317 1.090378 1.786733 12 H 3.681307 3.029685 2.446912 1.090378 1.786726 13 C 2.687483 2.687581 3.410039 2.465773 2.687416 14 H 2.447175 3.030226 3.681482 3.410055 3.681406 15 H 3.681445 3.681364 4.233766 2.687381 3.029516 16 H 3.029673 2.446988 3.681339 2.687705 2.447126 17 N 2.129736 2.129732 2.129715 1.509940 2.129705 11 12 13 14 15 11 H 0.000000 12 H 1.786736 0.000000 13 C 2.687645 3.410054 0.000000 14 H 3.681402 4.233784 1.090377 0.000000 15 H 2.447025 3.681366 1.090374 1.786729 0.000000 16 H 3.030368 3.681471 1.090380 1.786724 1.786709 17 N 2.129688 2.129710 1.509958 2.129735 2.129717 16 17 16 H 0.000000 17 N 2.129729 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 -0.814172 0.081346 -1.269034 2 1 0 -0.354965 -0.556410 -2.024899 3 1 0 -1.828975 -0.258427 -1.060079 4 1 0 -0.830087 1.115980 -1.612860 5 6 0 0.030649 -1.428730 0.487607 6 1 0 0.483667 -2.054875 -0.281577 7 1 0 0.620300 -1.476856 1.403538 8 1 0 -0.990527 -1.757236 0.683089 9 6 0 -0.625414 0.879075 1.056429 10 1 0 -0.030574 0.813691 1.967920 11 1 0 -0.643128 1.907634 0.694938 12 1 0 -1.641496 0.532881 1.247875 13 6 0 1.408933 0.468299 -0.275009 14 1 0 1.851315 -0.172052 -1.038665 15 1 0 1.376065 1.500132 -0.625945 16 1 0 1.988303 0.405516 0.646575 17 7 0 0.000018 0.000012 0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141723 4.6141054 4.6140552 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 213.0187933228 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=75478196. SCF Done: E(RB3LYP) = -214.183013756 A.U. after 10 cycles Convg = 0.4891D-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 -0.000001763 -0.000001072 -0.000000588 2 1 -0.000000032 0.000002770 0.000001258 3 1 0.000003658 0.000003107 -0.000001323 4 1 0.000000393 0.000002835 0.000001824 5 6 -0.000000821 0.000007657 0.000004488 6 1 -0.000002783 -0.000000491 -0.000000738 7 1 0.000000068 -0.000004678 -0.000000470 8 1 -0.000000376 -0.000002637 0.000001731 9 6 0.000004858 0.000000759 0.000004448 10 1 -0.000000954 0.000000936 -0.000000476 11 1 -0.000001847 0.000004942 0.000000577 12 1 -0.000001625 0.000002042 -0.000002586 13 6 -0.000007960 0.000001947 -0.000002136 14 1 0.000000392 -0.000000504 0.000000578 15 1 0.000001380 -0.000002827 -0.000001537 16 1 -0.000002456 0.000001130 0.000002633 17 7 0.000009867 -0.000015917 -0.000007684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015917 RMS 0.000003877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008002 RMS 0.000002396 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= -3.16D-07 DEPred=-2.85D-09 R= 1.11D+02 Trust test= 1.11D+02 RLast= 8.25D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 Eigenvalues --- 0.00238 0.00326 0.00418 0.00490 0.04568 Eigenvalues --- 0.04827 0.05446 0.05628 0.05822 0.05825 Eigenvalues --- 0.05825 0.05826 0.05876 0.05887 0.06808 Eigenvalues --- 0.14379 0.14715 0.15324 0.15950 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16169 0.18630 0.19653 0.28642 Eigenvalues --- 0.31358 0.31972 0.34089 0.34531 0.34761 Eigenvalues --- 0.34768 0.34768 0.34769 0.34770 0.34770 Eigenvalues --- 0.34771 0.34771 0.34818 0.35844 0.41963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-9.97377832D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.44155 0.07434 0.41068 0.06150 0.01192 Iteration 1 RMS(Cart)= 0.00009183 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 R2 2.06052 0.00000 0.00000 0.00000 -0.00001 2.06052 R3 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.85343 -0.00001 -0.00003 0.00001 -0.00002 2.85341 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85342 0.00000 -0.00001 0.00002 0.00000 2.85342 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00001 0.00000 0.00000 2.06052 R11 2.06052 0.00000 0.00001 0.00000 0.00000 2.06052 R12 2.85337 0.00001 0.00002 -0.00001 0.00002 2.85339 R13 2.06051 0.00000 0.00001 0.00000 0.00000 2.06052 R14 2.06051 0.00000 0.00001 0.00000 0.00000 2.06051 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.85341 -0.00001 -0.00002 0.00000 -0.00002 2.85339 A1 1.92041 0.00000 0.00001 0.00000 0.00001 1.92042 A2 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A3 1.90077 0.00000 0.00000 -0.00001 -0.00001 1.90076 A4 1.92039 0.00000 0.00000 0.00000 0.00000 1.92040 A5 1.90074 0.00000 0.00000 0.00000 0.00000 1.90074 A6 1.90075 0.00000 0.00000 -0.00001 -0.00001 1.90073 A7 1.92042 0.00000 0.00000 -0.00001 0.00000 1.92042 A8 1.92044 0.00000 -0.00001 0.00000 -0.00001 1.92043 A9 1.90074 0.00000 0.00000 -0.00001 0.00000 1.90074 A10 1.92044 0.00000 -0.00001 0.00001 -0.00001 1.92043 A11 1.90073 0.00000 0.00000 0.00001 0.00001 1.90075 A12 1.90071 0.00000 0.00002 0.00000 0.00002 1.90073 A13 1.92044 0.00000 -0.00001 0.00000 -0.00002 1.92042 A14 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A15 1.90073 0.00000 0.00001 0.00000 0.00001 1.90074 A16 1.92045 0.00000 -0.00002 0.00000 -0.00002 1.92043 A17 1.90070 0.00001 0.00001 0.00001 0.00002 1.90072 A18 1.90073 0.00000 0.00001 0.00000 0.00001 1.90074 A19 1.92044 0.00000 -0.00001 0.00000 -0.00001 1.92043 A20 1.92043 0.00000 -0.00001 0.00001 0.00000 1.92043 A21 1.90075 0.00000 0.00000 0.00000 0.00000 1.90075 A22 1.92040 0.00000 0.00002 0.00000 0.00002 1.92042 A23 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A24 1.90074 0.00000 0.00000 -0.00001 -0.00001 1.90073 A25 1.91060 0.00000 0.00004 -0.00001 0.00002 1.91062 A26 1.91060 0.00000 0.00001 0.00000 0.00001 1.91061 A27 1.91064 0.00000 0.00001 0.00000 0.00000 1.91064 A28 1.91065 0.00000 -0.00002 0.00001 -0.00001 1.91064 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91067 0.00000 -0.00004 0.00001 -0.00003 1.91065 D1 -1.04701 0.00000 0.00002 0.00000 0.00002 -1.04699 D2 -3.14138 0.00000 0.00001 0.00000 0.00001 -3.14137 D3 1.04737 0.00000 0.00005 -0.00001 0.00004 1.04741 D4 1.04739 0.00000 0.00003 0.00000 0.00003 1.04742 D5 -1.04698 0.00000 0.00002 0.00000 0.00002 -1.04696 D6 -3.14141 0.00000 0.00006 -0.00001 0.00004 -3.14137 D7 -3.14143 0.00000 0.00003 0.00000 0.00003 -3.14140 D8 1.04738 0.00000 0.00002 0.00000 0.00002 1.04740 D9 -1.04705 0.00000 0.00006 -0.00001 0.00004 -1.04701 D10 1.04730 0.00000 -0.00003 -0.00001 -0.00005 1.04725 D11 -3.14154 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D12 -1.04709 0.00000 -0.00006 0.00000 -0.00006 -1.04715 D13 -3.14150 0.00000 -0.00003 -0.00002 -0.00005 -3.14154 D14 -1.04715 0.00000 0.00000 -0.00002 -0.00003 -1.04718 D15 1.04731 0.00000 -0.00006 -0.00001 -0.00007 1.04724 D16 -1.04710 0.00000 -0.00003 -0.00001 -0.00004 -1.04714 D17 1.04724 0.00000 0.00000 -0.00001 -0.00002 1.04722 D18 -3.14149 0.00000 -0.00006 0.00001 -0.00006 -3.14154 D19 -3.14134 0.00000 -0.00016 -0.00002 -0.00017 -3.14151 D20 1.04750 0.00000 -0.00020 0.00000 -0.00020 1.04730 D21 -1.04693 0.00000 -0.00016 -0.00001 -0.00018 -1.04711 D22 -1.04695 0.00000 -0.00016 -0.00002 -0.00017 -1.04713 D23 -3.14129 0.00000 -0.00020 0.00000 -0.00020 -3.14150 D24 1.04746 0.00000 -0.00017 -0.00001 -0.00018 1.04728 D25 1.04745 0.00000 -0.00017 -0.00001 -0.00018 1.04727 D26 -1.04689 0.00000 -0.00021 0.00000 -0.00021 -1.04710 D27 -3.14133 0.00000 -0.00017 -0.00001 -0.00019 -3.14151 D28 -1.04688 0.00000 -0.00014 -0.00003 -0.00016 -1.04705 D29 1.04747 0.00000 -0.00009 -0.00005 -0.00013 1.04734 D30 -3.14127 0.00000 -0.00013 -0.00003 -0.00016 -3.14143 D31 1.04753 0.00000 -0.00015 -0.00003 -0.00017 1.04736 D32 -3.14129 0.00000 -0.00010 -0.00005 -0.00014 -3.14144 D33 -1.04685 0.00000 -0.00014 -0.00003 -0.00017 -1.04702 D34 -3.14129 0.00000 -0.00012 -0.00004 -0.00016 -3.14144 D35 -1.04693 0.00000 -0.00007 -0.00006 -0.00013 -1.04706 D36 1.04751 0.00000 -0.00012 -0.00004 -0.00016 1.04736 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000308 0.000060 NO RMS Displacement 0.000092 0.000040 NO Predicted change in Energy=-9.362551D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010277 -0.823851 -1.265372 2 1 0 0.733261 -1.616481 -1.176932 3 1 0 -1.002692 -1.255747 -1.397678 4 1 0 0.231365 -0.177552 -2.109671 5 6 0 -0.333110 -0.883369 1.178425 6 1 0 0.413057 -1.675379 1.248302 7 1 0 -0.323194 -0.279710 2.086406 8 1 0 -1.322992 -1.315035 1.027676 9 6 0 -1.026227 1.102258 -0.108750 10 1 0 -1.010962 1.690937 0.808936 11 1 0 -0.777112 1.733932 -0.961897 12 1 0 -2.010883 0.655564 -0.249624 13 6 0 1.369580 0.604902 0.195659 14 1 0 2.102843 -0.198401 0.272810 15 1 0 1.600497 1.240535 -0.659658 16 1 0 1.366668 1.197162 1.111165 17 7 0 -0.000001 -0.000004 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090382 0.000000 3 H 1.090380 1.786726 0.000000 4 H 1.090382 1.786733 1.786711 0.000000 5 C 2.465747 2.687435 2.687622 3.410042 0.000000 6 H 2.687539 2.446990 3.030123 3.681369 1.090379 7 H 3.410047 3.681362 3.681468 4.233796 1.090381 8 H 2.687480 3.029743 2.447130 3.681418 1.090380 9 C 2.465729 3.410037 2.687392 2.687589 2.465755 10 H 3.410027 4.233793 3.681326 3.681426 2.687575 11 H 2.687449 3.681403 3.029682 2.447076 3.410041 12 H 2.687533 3.681360 2.446955 3.030104 2.687482 13 C 2.465755 2.687648 3.410046 2.687436 2.465752 14 H 2.687464 2.447133 3.681421 3.029699 2.687599 15 H 2.687595 3.030216 3.681398 2.447045 3.410037 16 H 3.410043 3.681464 4.233784 3.681377 2.687449 17 N 1.509961 2.129749 2.129735 2.129729 1.509964 6 7 8 9 10 6 H 0.000000 7 H 1.786721 0.000000 8 H 1.786726 1.786730 0.000000 9 C 3.410043 2.687527 2.687534 0.000000 10 H 3.681434 2.447122 3.030030 1.090378 0.000000 11 H 4.233779 3.681433 3.681383 1.090381 1.786724 12 H 3.681380 3.029863 2.447029 1.090380 1.786725 13 C 2.687504 2.687554 3.410038 2.465749 2.687482 14 H 2.447126 3.030082 3.681446 3.410041 3.681415 15 H 3.681423 3.681386 4.233772 2.687433 3.029744 16 H 3.029798 2.447015 3.681356 2.687591 2.447097 17 N 2.129734 2.129741 2.129727 1.509949 2.129721 11 12 13 14 15 11 H 0.000000 12 H 1.786729 0.000000 13 C 2.687551 3.410040 0.000000 14 H 3.681379 4.233785 1.090378 0.000000 15 H 2.447001 3.681356 1.090375 1.786725 0.000000 16 H 3.030099 3.681430 1.090381 1.786726 1.786721 17 N 2.129712 2.129724 1.509950 2.129728 2.129712 16 17 16 H 0.000000 17 N 2.129716 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 -0.964942 -0.323415 -1.115457 2 1 0 -0.401734 -0.686461 -1.975647 3 1 0 -1.657907 -1.091771 -0.771427 4 1 0 -1.512503 0.580993 -1.382210 5 6 0 0.765942 -1.244673 0.379612 6 1 0 1.316104 -1.600501 -0.491959 7 1 0 1.459328 -1.000915 1.185049 8 1 0 0.059984 -2.006218 0.712178 9 6 0 -0.767220 0.504108 1.198832 10 1 0 -0.062199 0.734729 1.998009 11 1 0 -1.316483 1.402145 0.914629 12 1 0 -1.461481 -0.270720 1.525283 13 6 0 0.966221 1.063973 -0.462989 14 1 0 1.514729 0.690688 -1.328276 15 1 0 0.403895 1.957867 -0.734397 16 1 0 1.658202 1.290145 0.348762 17 7 0 0.000008 0.000009 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141463 4.6141293 4.6140843 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 213.0189698604 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=75478196. SCF Done: E(RB3LYP) = -214.183014680 A.U. after 10 cycles Convg = 0.8817D-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 -0.000001639 -0.000001623 -0.000006673 2 1 0.000000603 0.000000987 0.000003475 3 1 0.000000083 0.000000087 0.000004489 4 1 -0.000000922 -0.000001947 -0.000001561 5 6 0.000000761 0.000003349 -0.000009870 6 1 -0.000001216 -0.000000283 0.000000092 7 1 0.000002528 0.000003380 0.000001403 8 1 -0.000002516 -0.000000914 0.000000914 9 6 0.000007023 0.000001513 -0.000001579 10 1 0.000000944 0.000000348 -0.000000342 11 1 -0.000004153 0.000002625 -0.000002849 12 1 0.000000295 -0.000001434 0.000000203 13 6 -0.000001452 0.000004765 0.000000546 14 1 0.000002196 -0.000001755 -0.000000228 15 1 0.000002177 -0.000001325 -0.000001297 16 1 -0.000001028 -0.000004625 0.000001266 17 7 -0.000003685 -0.000003150 0.000012011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012011 RMS 0.000003289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008961 RMS 0.000002255 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= -9.23D-07 DEPred=-9.36D-10 R= 9.86D+02 Trust test= 9.86D+02 RLast= 7.54D-04 DXMaxT set to 1.50D-01 ITU= 0 0 -1 0 0 0 Eigenvalues --- 0.00149 0.00282 0.00443 0.00701 0.04350 Eigenvalues --- 0.04920 0.05453 0.05661 0.05681 0.05825 Eigenvalues --- 0.05825 0.05867 0.05890 0.06418 0.07511 Eigenvalues --- 0.12582 0.14444 0.14800 0.15420 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16187 0.17139 0.19010 0.21845 0.31299 Eigenvalues --- 0.31973 0.33028 0.33992 0.34367 0.34626 Eigenvalues --- 0.34768 0.34769 0.34769 0.34770 0.34770 Eigenvalues --- 0.34771 0.34801 0.35363 0.40341 0.54776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.59811651D-10. DidBck=T Rises=F RFO-DIIS coefs: -0.05171 0.44191 -0.04323 0.58116 0.07187 Iteration 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R2 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.85341 0.00000 -0.00001 0.00001 0.00000 2.85341 R5 2.06052 0.00000 0.00001 -0.00001 0.00000 2.06051 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85342 -0.00001 -0.00002 0.00002 0.00001 2.85343 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06051 R10 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85339 0.00000 0.00001 -0.00001 0.00000 2.85339 R13 2.06052 0.00000 0.00001 -0.00001 0.00000 2.06051 R14 2.06051 0.00000 0.00001 -0.00001 0.00000 2.06051 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.85339 0.00000 -0.00001 0.00000 0.00000 2.85339 A1 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A2 1.92043 0.00000 -0.00002 0.00003 0.00001 1.92044 A3 1.90076 -0.00001 0.00002 -0.00003 -0.00002 1.90074 A4 1.92040 0.00000 0.00000 0.00001 0.00000 1.92040 A5 1.90074 0.00000 -0.00001 0.00001 0.00000 1.90074 A6 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A7 1.92042 0.00000 0.00000 -0.00001 -0.00001 1.92041 A8 1.92043 0.00000 0.00000 -0.00001 -0.00001 1.92042 A9 1.90074 0.00000 0.00001 -0.00001 -0.00001 1.90073 A10 1.92043 0.00000 -0.00001 0.00001 0.00000 1.92044 A11 1.90075 0.00000 -0.00001 0.00002 0.00001 1.90075 A12 1.90073 0.00000 0.00001 0.00000 0.00001 1.90073 A13 1.92042 0.00000 0.00000 -0.00001 -0.00001 1.92042 A14 1.92043 0.00000 0.00000 -0.00001 0.00000 1.92042 A15 1.90074 0.00000 -0.00001 0.00001 0.00000 1.90074 A16 1.92043 0.00000 0.00000 -0.00001 -0.00001 1.92042 A17 1.90072 0.00001 -0.00001 0.00003 0.00002 1.90075 A18 1.90074 0.00000 0.00001 -0.00001 0.00000 1.90074 A19 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A20 1.92043 0.00000 -0.00001 0.00002 0.00001 1.92043 A21 1.90075 0.00000 -0.00001 0.00001 0.00000 1.90075 A22 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A23 1.90073 0.00000 0.00001 -0.00002 0.00000 1.90073 A24 1.90073 0.00000 0.00001 -0.00002 -0.00001 1.90072 A25 1.91062 0.00000 0.00003 -0.00003 0.00000 1.91062 A26 1.91061 0.00000 0.00000 0.00000 0.00000 1.91062 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91064 0.00000 -0.00001 0.00001 0.00000 1.91064 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91065 0.00000 -0.00002 0.00002 0.00000 1.91065 D1 -1.04699 0.00000 0.00000 -0.00005 -0.00005 -1.04704 D2 -3.14137 0.00000 0.00000 -0.00005 -0.00006 -3.14143 D3 1.04741 0.00000 0.00002 -0.00007 -0.00006 1.04735 D4 1.04742 0.00000 0.00000 -0.00006 -0.00005 1.04736 D5 -1.04696 0.00000 0.00000 -0.00006 -0.00006 -1.04702 D6 -3.14137 0.00000 0.00002 -0.00008 -0.00006 -3.14143 D7 -3.14140 0.00000 0.00000 -0.00006 -0.00005 -3.14146 D8 1.04740 0.00000 0.00000 -0.00006 -0.00006 1.04734 D9 -1.04701 0.00000 0.00002 -0.00008 -0.00006 -1.04707 D10 1.04725 0.00000 0.00001 -0.00005 -0.00003 1.04722 D11 -3.14157 0.00000 0.00003 -0.00005 -0.00003 3.14159 D12 -1.04715 0.00000 0.00000 -0.00002 -0.00003 -1.04718 D13 -3.14154 0.00000 0.00002 -0.00006 -0.00004 -3.14158 D14 -1.04718 0.00000 0.00003 -0.00006 -0.00004 -1.04721 D15 1.04724 0.00000 0.00000 -0.00003 -0.00004 1.04720 D16 -1.04714 0.00000 0.00000 -0.00003 -0.00003 -1.04717 D17 1.04722 0.00000 0.00002 -0.00004 -0.00002 1.04720 D18 -3.14154 0.00000 -0.00001 -0.00001 -0.00002 -3.14157 D19 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D20 1.04730 0.00000 -0.00003 0.00001 -0.00002 1.04729 D21 -1.04711 0.00000 -0.00001 0.00000 -0.00001 -1.04712 D22 -1.04713 0.00000 -0.00001 0.00000 -0.00001 -1.04713 D23 -3.14150 0.00000 -0.00003 0.00002 -0.00001 -3.14151 D24 1.04728 0.00000 -0.00001 0.00000 -0.00001 1.04727 D25 1.04727 0.00000 -0.00001 0.00000 -0.00001 1.04726 D26 -1.04710 0.00000 -0.00003 0.00002 -0.00001 -1.04711 D27 -3.14151 0.00000 -0.00001 0.00001 -0.00001 -3.14152 D28 -1.04705 0.00000 -0.00004 -0.00004 -0.00008 -1.04712 D29 1.04734 0.00000 -0.00001 -0.00008 -0.00008 1.04726 D30 -3.14143 0.00000 -0.00003 -0.00005 -0.00008 -3.14151 D31 1.04736 0.00000 -0.00004 -0.00004 -0.00008 1.04728 D32 -3.14144 0.00000 -0.00001 -0.00008 -0.00009 -3.14153 D33 -1.04702 0.00000 -0.00003 -0.00005 -0.00009 -1.04711 D34 -3.14144 0.00000 -0.00002 -0.00006 -0.00008 -3.14152 D35 -1.04706 0.00000 0.00001 -0.00010 -0.00009 -1.04714 D36 1.04736 0.00000 -0.00002 -0.00007 -0.00008 1.04727 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000156 0.000060 NO RMS Displacement 0.000040 0.000040 NO Predicted change in Energy=-1.896137D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010276 -0.823848 -1.265376 2 1 0 0.733303 -1.616438 -1.176942 3 1 0 -1.002672 -1.255789 -1.397655 4 1 0 0.231314 -0.177533 -2.109678 5 6 0 -0.333112 -0.883375 1.178421 6 1 0 0.413038 -1.675401 1.248269 7 1 0 -0.323159 -0.279736 2.086414 8 1 0 -1.323005 -1.315023 1.027686 9 6 0 -1.026222 1.102265 -0.108749 10 1 0 -1.010967 1.690933 0.808945 11 1 0 -0.777116 1.733962 -0.961883 12 1 0 -2.010877 0.655574 -0.249634 13 6 0 1.369580 0.604898 0.195660 14 1 0 2.102831 -0.198408 0.272892 15 1 0 1.600533 1.240462 -0.659697 16 1 0 1.366634 1.197221 1.111125 17 7 0 -0.000002 -0.000002 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.090377 1.786727 0.000000 4 H 1.090383 1.786739 1.786710 0.000000 5 C 2.465747 2.687445 2.687595 3.410042 0.000000 6 H 2.687517 2.446977 3.030053 3.681364 1.090378 7 H 3.410051 3.681355 3.681460 4.233801 1.090381 8 H 2.687498 3.029792 2.447121 3.681419 1.090380 9 C 2.465734 3.410031 2.687425 2.687564 2.465761 10 H 3.410031 4.233784 3.681347 3.681411 2.687576 11 H 2.687478 3.681412 3.029749 2.447075 3.410057 12 H 2.687531 3.681367 2.446985 3.030058 2.687490 13 C 2.465753 2.687605 3.410042 2.687458 2.465753 14 H 2.687502 2.447128 3.681431 3.029795 2.687560 15 H 2.687550 3.030101 3.681376 2.447022 3.410036 16 H 3.410038 3.681446 4.233775 3.681369 2.687480 17 N 1.509962 2.129736 2.129734 2.129727 1.509968 6 7 8 9 10 6 H 0.000000 7 H 1.786716 0.000000 8 H 1.786722 1.786733 0.000000 9 C 3.410043 2.687557 2.687535 0.000000 10 H 3.681440 2.447150 3.030014 1.090377 0.000000 11 H 4.233792 3.681463 3.681397 1.090381 1.786720 12 H 3.681375 3.029904 2.447032 1.090379 1.786722 13 C 2.687512 2.687544 3.410041 2.465746 2.687489 14 H 2.447094 3.030000 3.681426 3.410040 3.681400 15 H 3.681404 3.681401 4.233774 2.687468 3.029812 16 H 3.029871 2.447037 3.681371 2.687540 2.447050 17 N 2.129732 2.129750 2.129735 1.509949 2.129722 11 12 13 14 15 11 H 0.000000 12 H 1.786724 0.000000 13 C 2.687563 3.410036 0.000000 14 H 3.681416 4.233783 1.090377 0.000000 15 H 2.447054 3.681375 1.090374 1.786721 0.000000 16 H 3.030036 3.681390 1.090382 1.786730 1.786726 17 N 2.129728 2.129721 1.509948 2.129729 2.129707 16 17 16 H 0.000000 17 N 2.129707 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 -0.521046 -0.907310 -1.088695 2 1 0 0.238809 -0.999838 -1.865218 3 1 0 -0.737526 -1.885980 -0.659434 4 1 0 -1.430160 -0.472942 -1.505552 5 6 0 1.260172 -0.589858 0.586535 6 1 0 2.006461 -0.684643 -0.202763 7 1 0 1.628202 0.072047 1.370988 8 1 0 1.030348 -1.570998 1.003037 9 6 0 -1.043103 0.136993 1.083109 10 1 0 -0.657684 0.793464 1.863763 11 1 0 -1.948365 0.563300 0.649870 12 1 0 -1.255408 -0.849640 1.495916 13 6 0 0.303983 1.360170 -0.580953 14 1 0 1.057473 1.250594 -1.361446 15 1 0 -0.611475 1.777302 -1.001493 16 1 0 0.679299 2.007278 0.212345 17 7 0 -0.000001 0.000013 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141440 4.6141245 4.6140820 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 213.0189262850 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=75478196. SCF Done: E(RB3LYP) = -214.183013826 A.U. after 10 cycles Convg = 0.9706D-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 -0.000004981 0.000009335 0.000010256 2 1 0.000001605 -0.000001609 -0.000002604 3 1 -0.000000061 -0.000001472 0.000001640 4 1 0.000003596 -0.000000827 0.000000792 5 6 0.000001813 0.000007690 -0.000002352 6 1 -0.000000303 -0.000001333 -0.000001755 7 1 -0.000001161 0.000002115 -0.000000569 8 1 -0.000003961 -0.000000343 0.000003225 9 6 -0.000000235 0.000005416 0.000002602 10 1 -0.000001310 0.000002193 0.000003323 11 1 0.000002424 0.000003952 -0.000000628 12 1 0.000000123 -0.000003683 0.000000585 13 6 -0.000004273 0.000002533 0.000004362 14 1 -0.000000632 -0.000001455 -0.000000815 15 1 0.000000562 0.000000893 -0.000003998 16 1 0.000002463 -0.000000293 0.000001962 17 7 0.000004331 -0.000023114 -0.000016028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023114 RMS 0.000005101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011413 RMS 0.000002456 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= 8.54D-07 DEPred=-1.90D-10 R=-4.50D+03 Trust test=-4.50D+03 RLast= 3.22D-04 DXMaxT set to 7.50D-02 ITU= -1 0 0 -1 0 0 0 Eigenvalues --- 0.00010 0.00291 0.00480 0.00691 0.04471 Eigenvalues --- 0.04661 0.05271 0.05305 0.05717 0.05825 Eigenvalues --- 0.05833 0.05848 0.05878 0.06540 0.07058 Eigenvalues --- 0.12046 0.14425 0.14912 0.15357 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16056 Eigenvalues --- 0.16220 0.18384 0.20344 0.26394 0.30510 Eigenvalues --- 0.31198 0.31592 0.33946 0.34392 0.34605 Eigenvalues --- 0.34769 0.34769 0.34770 0.34770 0.34771 Eigenvalues --- 0.34778 0.34797 0.35982 0.41986 1.82964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.75921896D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.35619 -0.01949 0.11468 0.16152 0.38710 Iteration 1 RMS(Cart)= 0.00003855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R2 2.06051 0.00000 0.00001 0.00000 0.00000 2.06052 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.85341 -0.00001 -0.00001 0.00000 -0.00001 2.85340 R5 2.06051 0.00000 0.00001 -0.00001 0.00000 2.06052 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85343 -0.00001 -0.00002 0.00001 -0.00001 2.85342 R9 2.06051 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85339 0.00000 0.00001 -0.00001 0.00000 2.85339 R13 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R14 2.06051 0.00000 0.00001 0.00000 0.00000 2.06051 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.85339 0.00000 0.00000 0.00000 0.00000 2.85339 A1 1.92043 0.00000 0.00000 0.00000 -0.00001 1.92042 A2 1.92044 0.00000 -0.00002 0.00000 -0.00001 1.92043 A3 1.90074 0.00000 0.00002 -0.00001 0.00001 1.90075 A4 1.92040 0.00000 0.00000 0.00000 0.00001 1.92041 A5 1.90074 0.00000 -0.00001 0.00001 0.00000 1.90075 A6 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A7 1.92041 0.00000 0.00001 0.00000 0.00001 1.92042 A8 1.92042 0.00000 0.00000 0.00000 0.00000 1.92043 A9 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A10 1.92044 0.00000 -0.00001 0.00000 -0.00001 1.92043 A11 1.90075 0.00000 -0.00001 0.00000 -0.00001 1.90074 A12 1.90073 0.00000 0.00000 0.00000 0.00001 1.90074 A13 1.92042 0.00000 0.00001 0.00000 0.00000 1.92042 A14 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A15 1.90074 0.00000 0.00000 0.00001 0.00000 1.90075 A16 1.92042 0.00000 0.00001 0.00000 0.00001 1.92043 A17 1.90075 0.00000 -0.00002 0.00002 0.00000 1.90075 A18 1.90074 -0.00001 0.00001 -0.00002 -0.00002 1.90072 A19 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A20 1.92043 0.00000 -0.00001 0.00001 0.00000 1.92043 A21 1.90075 0.00000 -0.00001 0.00000 -0.00001 1.90075 A22 1.92043 0.00000 0.00000 0.00001 0.00000 1.92043 A23 1.90073 0.00000 0.00001 -0.00002 0.00000 1.90072 A24 1.90072 0.00000 0.00001 0.00000 0.00001 1.90073 A25 1.91062 0.00000 0.00002 -0.00001 0.00001 1.91062 A26 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A27 1.91064 0.00000 0.00001 0.00000 0.00000 1.91064 A28 1.91064 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A29 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91065 0.00000 -0.00001 0.00001 0.00000 1.91064 D1 -1.04704 0.00000 0.00006 -0.00007 -0.00001 -1.04706 D2 -3.14143 0.00000 0.00006 -0.00006 0.00000 -3.14144 D3 1.04735 0.00000 0.00007 -0.00008 -0.00001 1.04734 D4 1.04736 0.00000 0.00006 -0.00008 -0.00001 1.04735 D5 -1.04702 0.00000 0.00006 -0.00007 -0.00001 -1.04703 D6 -3.14143 0.00000 0.00008 -0.00008 -0.00001 -3.14144 D7 -3.14146 0.00000 0.00006 -0.00007 0.00000 -3.14146 D8 1.04734 0.00000 0.00006 -0.00006 0.00000 1.04735 D9 -1.04707 0.00000 0.00008 -0.00007 0.00000 -1.04706 D10 1.04722 0.00000 -0.00002 0.00001 -0.00001 1.04720 D11 3.14159 0.00000 -0.00001 0.00001 -0.00001 3.14158 D12 -1.04718 0.00000 -0.00004 0.00002 -0.00002 -1.04720 D13 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D14 -1.04721 0.00000 -0.00001 0.00000 0.00000 -1.04722 D15 1.04720 0.00000 -0.00003 0.00001 -0.00002 1.04719 D16 -1.04717 0.00000 -0.00003 0.00001 -0.00002 -1.04719 D17 1.04720 0.00000 -0.00002 0.00001 -0.00001 1.04719 D18 -3.14157 0.00000 -0.00005 0.00002 -0.00003 3.14159 D19 -3.14153 0.00000 -0.00003 -0.00005 -0.00009 3.14157 D20 1.04729 0.00000 -0.00005 -0.00004 -0.00009 1.04719 D21 -1.04712 0.00000 -0.00004 -0.00005 -0.00008 -1.04720 D22 -1.04713 0.00000 -0.00004 -0.00004 -0.00008 -1.04722 D23 -3.14151 0.00000 -0.00006 -0.00003 -0.00009 3.14159 D24 1.04727 0.00000 -0.00004 -0.00003 -0.00008 1.04719 D25 1.04726 0.00000 -0.00004 -0.00004 -0.00008 1.04718 D26 -1.04711 0.00000 -0.00006 -0.00003 -0.00009 -1.04719 D27 -3.14152 0.00000 -0.00004 -0.00003 -0.00007 3.14159 D28 -1.04712 0.00000 0.00007 -0.00001 0.00006 -1.04706 D29 1.04726 0.00000 0.00010 -0.00003 0.00007 1.04733 D30 -3.14151 0.00000 0.00008 -0.00003 0.00005 -3.14146 D31 1.04728 0.00000 0.00007 -0.00002 0.00005 1.04733 D32 -3.14153 0.00000 0.00010 -0.00004 0.00006 -3.14146 D33 -1.04711 0.00000 0.00008 -0.00004 0.00004 -1.04707 D34 -3.14152 0.00000 0.00008 -0.00002 0.00006 -3.14146 D35 -1.04714 0.00000 0.00011 -0.00004 0.00007 -1.04707 D36 1.04727 0.00000 0.00009 -0.00004 0.00005 1.04732 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000135 0.000060 NO RMS Displacement 0.000039 0.000040 YES Predicted change in Energy=-1.851961D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010274 -0.823858 -1.265372 2 1 0 0.733310 -1.616446 -1.176943 3 1 0 -1.002668 -1.255810 -1.397645 4 1 0 0.231316 -0.177553 -2.109681 5 6 0 -0.333116 -0.883358 1.178424 6 1 0 0.413022 -1.675395 1.248277 7 1 0 -0.323148 -0.279698 2.086403 8 1 0 -1.323021 -1.314989 1.027710 9 6 0 -1.026222 1.102262 -0.108747 10 1 0 -1.011025 1.690880 0.808982 11 1 0 -0.777076 1.734007 -0.961834 12 1 0 -2.010861 0.655557 -0.249706 13 6 0 1.369580 0.604898 0.195651 14 1 0 2.102837 -0.198408 0.272827 15 1 0 1.600506 1.240499 -0.659687 16 1 0 1.366664 1.197181 1.111144 17 7 0 0.000000 -0.000007 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090382 0.000000 3 H 1.090378 1.786725 0.000000 4 H 1.090383 1.786732 1.786715 0.000000 5 C 2.465746 2.687459 2.687592 3.410041 0.000000 6 H 2.687512 2.446987 3.030038 3.681362 1.090378 7 H 3.410043 3.681362 3.681458 4.233791 1.090381 8 H 2.687515 3.029829 2.447136 3.681433 1.090382 9 C 2.465739 3.410039 2.687436 2.687576 2.465744 10 H 3.410037 4.233793 3.681338 3.681446 2.687518 11 H 2.687526 3.681450 3.029823 2.447135 3.410045 12 H 2.687488 3.681337 2.446945 3.030006 2.687498 13 C 2.465751 2.687605 3.410042 2.687458 2.465750 14 H 2.687468 2.447094 3.681405 3.029748 2.687589 15 H 2.687571 3.030136 3.681393 2.447047 3.410032 16 H 3.410041 3.681436 4.233783 3.681389 2.687456 17 N 1.509956 2.129737 2.129731 2.129725 1.509964 6 7 8 9 10 6 H 0.000000 7 H 1.786721 0.000000 8 H 1.786726 1.786730 0.000000 9 C 3.410032 2.687529 2.687513 0.000000 10 H 3.681399 2.447072 3.029923 1.090380 0.000000 11 H 4.233787 3.681415 3.681402 1.090382 1.786723 12 H 3.681372 3.029931 2.447032 1.090380 1.786724 13 C 2.687519 2.687524 3.410042 2.465744 2.687529 14 H 2.447135 3.030028 3.681455 3.410037 3.681441 15 H 3.681425 3.681367 4.233774 2.687442 3.029839 16 H 3.029840 2.446992 3.681354 2.687572 2.447130 17 N 2.129728 2.129738 2.129736 1.509951 2.129728 11 12 13 14 15 11 H 0.000000 12 H 1.786731 0.000000 13 C 2.687525 3.410028 0.000000 14 H 3.681375 4.233770 1.090377 0.000000 15 H 2.446986 3.681333 1.090376 1.786722 0.000000 16 H 3.030023 3.681432 1.090383 1.786727 1.786729 17 N 2.129731 2.129712 1.509949 2.129726 2.129706 16 17 16 H 0.000000 17 N 2.129718 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 -1.222439 0.228591 -0.856359 2 1 0 -0.998161 -0.072969 -1.879928 3 1 0 -2.045902 -0.368204 -0.463078 4 1 0 -1.481284 1.287401 -0.827123 5 6 0 0.370114 -1.463554 -0.031542 6 1 0 0.582379 -1.752145 -1.061388 7 1 0 1.253116 -1.618112 0.589224 8 1 0 -0.465380 -2.047646 0.355394 9 6 0 -0.296814 0.413578 1.421550 10 1 0 0.591226 0.244793 2.031323 11 1 0 -0.562753 1.470963 1.433646 12 1 0 -1.127254 -0.184753 1.797446 13 6 0 1.149140 0.821381 -0.533651 14 1 0 1.355427 0.515567 -1.559734 15 1 0 0.872277 1.875675 -0.506621 16 1 0 2.026264 0.649407 0.090860 17 7 0 0.000005 0.000008 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141369 4.6141297 4.6141127 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 213.0190838419 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=75478196. SCF Done: E(RB3LYP) = -214.183014599 A.U. after 11 cycles Convg = 0.4582D-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 0.000005243 0.000001458 -0.000004590 2 1 -0.000000841 -0.000001473 0.000003630 3 1 -0.000000503 0.000000030 0.000001124 4 1 -0.000002276 0.000000660 -0.000000171 5 6 -0.000000336 0.000000733 -0.000003038 6 1 0.000001110 0.000000744 0.000000442 7 1 0.000001199 0.000002399 -0.000004383 8 1 0.000000812 0.000000044 0.000000421 9 6 0.000001066 0.000001166 -0.000000326 10 1 -0.000000135 0.000000614 0.000000099 11 1 0.000002389 -0.000002751 -0.000000394 12 1 -0.000002764 0.000002201 0.000000428 13 6 -0.000001091 0.000000872 0.000002984 14 1 0.000003142 -0.000001675 0.000000172 15 1 0.000001222 0.000002823 -0.000001561 16 1 0.000000368 0.000000605 -0.000001322 17 7 -0.000008604 -0.000008449 0.000006486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008604 RMS 0.000002684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008026 RMS 0.000001972 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.73D-07 DEPred=-1.85D-09 R= 4.18D+02 Trust test= 4.18D+02 RLast= 3.12D-04 DXMaxT set to 7.50D-02 ITU= 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00011 0.00239 0.00589 0.00605 0.04089 Eigenvalues --- 0.04701 0.05283 0.05439 0.05701 0.05775 Eigenvalues --- 0.05826 0.05883 0.06462 0.06530 0.07316 Eigenvalues --- 0.12333 0.14452 0.14573 0.15490 0.15534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16153 Eigenvalues --- 0.16907 0.19063 0.23946 0.28937 0.31005 Eigenvalues --- 0.31477 0.32948 0.33955 0.34335 0.34679 Eigenvalues --- 0.34747 0.34769 0.34769 0.34770 0.34771 Eigenvalues --- 0.34789 0.35012 0.41957 0.54525 0.91195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.17669855D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.57294 0.11221 0.16564 0.05828 0.09094 Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R2 2.06052 0.00000 0.00000 0.00000 0.00000 2.06051 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06053 R4 2.85340 0.00000 0.00000 -0.00001 0.00000 2.85340 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85342 -0.00001 0.00000 -0.00001 -0.00001 2.85341 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85339 0.00000 0.00000 0.00000 0.00000 2.85339 R13 2.06051 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.85339 0.00000 0.00000 0.00001 0.00001 2.85340 A1 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A2 1.92043 0.00000 0.00000 0.00001 0.00001 1.92044 A3 1.90075 0.00000 0.00000 -0.00002 -0.00002 1.90073 A4 1.92041 0.00000 0.00000 0.00000 0.00000 1.92040 A5 1.90075 0.00000 0.00000 0.00000 0.00000 1.90075 A6 1.90073 0.00000 0.00000 0.00001 0.00001 1.90074 A7 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A8 1.92043 0.00000 0.00000 0.00000 0.00001 1.92043 A9 1.90073 0.00000 0.00000 -0.00001 0.00000 1.90073 A10 1.92043 0.00000 0.00000 0.00001 0.00001 1.92044 A11 1.90074 -0.00001 0.00000 -0.00002 -0.00002 1.90072 A12 1.90074 0.00000 0.00000 0.00001 0.00001 1.90075 A13 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A14 1.92042 0.00000 0.00000 -0.00001 0.00000 1.92042 A15 1.90075 0.00000 0.00000 0.00001 0.00001 1.90075 A16 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A17 1.90075 -0.00001 -0.00001 0.00000 -0.00001 1.90074 A18 1.90072 0.00001 0.00001 0.00000 0.00000 1.90073 A19 1.92043 0.00000 0.00000 -0.00001 -0.00001 1.92042 A20 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A21 1.90075 0.00000 0.00000 0.00001 0.00001 1.90076 A22 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A23 1.90072 0.00000 0.00000 -0.00001 -0.00001 1.90072 A24 1.90073 0.00000 0.00000 0.00001 0.00000 1.90074 A25 1.91062 0.00000 0.00000 0.00001 0.00000 1.91063 A26 1.91063 0.00000 -0.00001 0.00002 0.00001 1.91064 A27 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91064 A28 1.91063 0.00000 0.00001 0.00000 0.00001 1.91063 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 D1 -1.04706 0.00000 0.00003 -0.00005 -0.00002 -1.04708 D2 -3.14144 0.00000 0.00003 -0.00006 -0.00004 -3.14147 D3 1.04734 0.00000 0.00002 -0.00005 -0.00003 1.04732 D4 1.04735 0.00000 0.00003 -0.00006 -0.00003 1.04732 D5 -1.04703 0.00000 0.00003 -0.00007 -0.00005 -1.04708 D6 -3.14144 0.00000 0.00002 -0.00006 -0.00004 -3.14148 D7 -3.14146 0.00000 0.00002 -0.00005 -0.00003 -3.14149 D8 1.04735 0.00000 0.00002 -0.00007 -0.00005 1.04730 D9 -1.04706 0.00000 0.00002 -0.00005 -0.00004 -1.04710 D10 1.04720 0.00000 0.00002 -0.00002 0.00000 1.04721 D11 3.14158 0.00000 0.00002 0.00001 0.00002 -3.14158 D12 -1.04720 0.00000 0.00002 -0.00001 0.00001 -1.04719 D13 3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14158 D14 -1.04722 0.00000 0.00002 -0.00001 0.00001 -1.04720 D15 1.04719 0.00000 0.00003 -0.00002 0.00000 1.04719 D16 -1.04719 0.00000 0.00002 -0.00003 0.00000 -1.04720 D17 1.04719 0.00000 0.00002 0.00000 0.00001 1.04720 D18 3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 D19 3.14157 0.00000 0.00004 0.00000 0.00005 -3.14157 D20 1.04719 0.00000 0.00005 -0.00002 0.00003 1.04723 D21 -1.04720 0.00000 0.00005 -0.00001 0.00004 -1.04717 D22 -1.04722 0.00000 0.00004 0.00000 0.00004 -1.04717 D23 3.14159 0.00000 0.00005 -0.00002 0.00003 -3.14156 D24 1.04719 0.00000 0.00004 -0.00001 0.00003 1.04723 D25 1.04718 0.00000 0.00004 0.00001 0.00005 1.04723 D26 -1.04719 0.00000 0.00005 -0.00001 0.00003 -1.04716 D27 3.14159 0.00000 0.00004 0.00000 0.00004 -3.14156 D28 -1.04706 0.00000 0.00003 -0.00001 0.00002 -1.04704 D29 1.04733 0.00000 0.00002 0.00000 0.00002 1.04735 D30 -3.14146 0.00000 0.00003 -0.00001 0.00002 -3.14144 D31 1.04733 0.00000 0.00003 -0.00002 0.00002 1.04735 D32 -3.14146 0.00000 0.00003 -0.00001 0.00002 -3.14145 D33 -1.04707 0.00000 0.00004 -0.00002 0.00002 -1.04705 D34 -3.14146 0.00000 0.00003 -0.00002 0.00001 -3.14145 D35 -1.04707 0.00000 0.00003 -0.00002 0.00001 -1.04706 D36 1.04732 0.00000 0.00003 -0.00002 0.00001 1.04733 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000066 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-2.427648D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010270 -0.823859 -1.265373 2 1 0 0.733338 -1.616424 -1.176934 3 1 0 -1.002650 -1.255844 -1.397638 4 1 0 0.231290 -0.177549 -2.109688 5 6 0 -0.333126 -0.883365 1.178417 6 1 0 0.413020 -1.675392 1.248271 7 1 0 -0.323157 -0.279691 2.086384 8 1 0 -1.323030 -1.315002 1.027705 9 6 0 -1.026217 1.102268 -0.108745 10 1 0 -1.010994 1.690909 0.808970 11 1 0 -0.777077 1.733989 -0.961851 12 1 0 -2.010868 0.655578 -0.249671 13 6 0 1.369575 0.604892 0.195658 14 1 0 2.102843 -0.198408 0.272814 15 1 0 1.600493 1.240508 -0.659673 16 1 0 1.366664 1.197164 1.111157 17 7 0 -0.000010 -0.000013 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090382 0.000000 3 H 1.090377 1.786723 0.000000 4 H 1.090383 1.786741 1.786713 0.000000 5 C 2.465743 2.687452 2.687575 3.410041 0.000000 6 H 2.687507 2.446978 3.030012 3.681365 1.090376 7 H 3.410029 3.681342 3.681439 4.233777 1.090379 8 H 2.687520 3.029841 2.447127 3.681432 1.090382 9 C 2.465746 3.410036 2.687470 2.687569 2.465745 10 H 3.410045 4.233788 3.681378 3.681436 2.687542 11 H 2.687509 3.681424 3.029835 2.447103 3.410041 12 H 2.687523 3.681369 2.447012 3.030023 2.687490 13 C 2.465748 2.687573 3.410041 2.687476 2.465748 14 H 2.687463 2.447056 3.681395 3.029763 2.687607 15 H 2.687572 3.030112 3.681402 2.447069 3.410028 16 H 3.410042 3.681405 4.233787 3.681407 2.687455 17 N 1.509955 2.129724 2.129731 2.129730 1.509958 6 7 8 9 10 6 H 0.000000 7 H 1.786720 0.000000 8 H 1.786729 1.786733 0.000000 9 C 3.410028 2.687508 2.687528 0.000000 10 H 3.681410 2.447074 3.029968 1.090381 0.000000 11 H 4.233775 3.681398 3.681405 1.090382 1.786723 12 H 3.681370 3.029893 2.447038 1.090381 1.786723 13 C 2.687505 2.687503 3.410046 2.465738 2.687507 14 H 2.447141 3.030036 3.681473 3.410039 3.681435 15 H 3.681415 3.681340 4.233776 2.687422 3.029792 16 H 3.029821 2.446971 3.681358 2.687573 2.447113 17 N 2.129718 2.129717 2.129737 1.509950 2.129732 11 12 13 14 15 11 H 0.000000 12 H 1.786732 0.000000 13 C 2.687527 3.410027 0.000000 14 H 3.681372 4.233782 1.090379 0.000000 15 H 2.446972 3.681328 1.090377 1.786720 0.000000 16 H 3.030045 3.681426 1.090383 1.786729 1.786727 17 N 2.129725 2.129714 1.509953 2.129738 2.129707 16 17 16 H 0.000000 17 N 2.129726 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 -1.096423 0.986415 -0.323740 2 1 0 -1.615410 0.654976 -1.223592 3 1 0 -1.792343 1.028806 0.514604 4 1 0 -0.651078 1.967813 -0.489449 5 6 0 -0.603119 -1.364707 0.231930 6 1 0 -1.125756 -1.678243 -0.672208 7 1 0 0.195947 -2.069131 0.464751 8 1 0 -1.302846 -1.304596 1.066017 9 6 0 0.727586 0.446976 1.245304 10 1 0 1.516581 -0.271166 1.470447 11 1 0 1.159078 1.432495 1.067818 12 1 0 0.017778 0.493325 2.071714 13 6 0 0.971952 -0.068689 -1.153496 14 1 0 0.437352 -0.391907 -2.047173 15 1 0 1.401713 0.920696 -1.312699 16 1 0 1.758996 -0.783050 -0.910219 17 7 0 0.000002 0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141453 4.6141268 4.6141201 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 213.0191680264 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=75478196. SCF Done: E(RB3LYP) = -214.183014736 A.U. after 11 cycles Convg = 0.2458D-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 -0.000002579 0.000003466 -0.000004287 2 1 0.000001823 -0.000000057 -0.000002896 3 1 0.000000244 -0.000001891 0.000005508 4 1 0.000001227 -0.000002056 0.000004171 5 6 0.000004220 0.000004127 -0.000002382 6 1 0.000000460 -0.000002462 0.000000426 7 1 -0.000002482 0.000000656 0.000002593 8 1 -0.000000013 0.000000446 -0.000003638 9 6 0.000001420 -0.000002557 -0.000003336 10 1 -0.000000618 -0.000000066 0.000002120 11 1 0.000000142 0.000000885 0.000001128 12 1 0.000000079 0.000000755 -0.000000963 13 6 0.000003030 0.000006432 0.000001978 14 1 -0.000001453 -0.000003793 0.000001809 15 1 0.000003698 0.000005885 -0.000001026 16 1 -0.000002915 -0.000002045 -0.000002313 17 7 -0.000006285 -0.000007725 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007725 RMS 0.000002970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007817 RMS 0.000002378 Search for a local minimum. Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.37D-07 DEPred=-2.43D-10 R= 5.63D+02 Trust test= 5.63D+02 RLast= 1.74D-04 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00008 0.00075 0.00537 0.00639 0.04075 Eigenvalues --- 0.04635 0.04845 0.05241 0.05468 0.05755 Eigenvalues --- 0.05837 0.06108 0.06436 0.06890 0.07157 Eigenvalues --- 0.09351 0.13647 0.14447 0.14966 0.15000 Eigenvalues --- 0.15917 0.16000 0.16000 0.16000 0.16203 Eigenvalues --- 0.17452 0.22615 0.25861 0.29586 0.30873 Eigenvalues --- 0.31794 0.32912 0.33634 0.34162 0.34581 Eigenvalues --- 0.34670 0.34759 0.34769 0.34770 0.34771 Eigenvalues --- 0.34786 0.40482 0.46295 0.73044 1.51314 Eigenvalue 1 is 8.17D-05 Eigenvector: D5 D8 D2 D6 D4 1 0.30418 0.28679 0.26898 0.26746 0.25375 D9 D7 D3 D1 D36 1 0.25008 0.23636 0.23226 0.21855 0.21050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.86881223D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.39452 0.85884 -0.25273 -0.85138 -0.14926 Iteration 1 RMS(Cart)= 0.00021625 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R2 2.06051 0.00000 0.00000 -0.00002 -0.00002 2.06049 R3 2.06053 0.00000 0.00000 0.00001 0.00001 2.06053 R4 2.85340 0.00000 -0.00002 -0.00001 -0.00002 2.85338 R5 2.06051 0.00000 0.00000 -0.00002 -0.00003 2.06049 R6 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06050 R7 2.06052 0.00000 0.00000 0.00002 0.00002 2.06054 R8 2.85341 0.00000 -0.00001 -0.00004 -0.00004 2.85336 R9 2.06052 0.00000 0.00000 0.00002 0.00002 2.06054 R10 2.06052 0.00000 0.00000 0.00000 0.00000 2.06053 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85339 0.00000 0.00001 -0.00002 -0.00001 2.85338 R13 2.06052 0.00000 0.00000 0.00001 0.00001 2.06052 R14 2.06051 0.00001 0.00000 0.00002 0.00002 2.06053 R15 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R16 2.85340 0.00000 0.00000 0.00005 0.00005 2.85345 A1 1.92042 0.00000 0.00000 -0.00002 -0.00002 1.92040 A2 1.92044 0.00000 0.00000 0.00005 0.00005 1.92049 A3 1.90073 0.00000 -0.00002 -0.00008 -0.00010 1.90063 A4 1.92040 0.00000 0.00001 0.00002 0.00003 1.92043 A5 1.90075 -0.00001 0.00000 0.00001 0.00002 1.90076 A6 1.90074 0.00000 0.00000 0.00002 0.00002 1.90076 A7 1.92042 0.00000 0.00000 0.00002 0.00002 1.92045 A8 1.92043 0.00000 0.00000 0.00003 0.00003 1.92046 A9 1.90073 0.00000 -0.00001 -0.00004 -0.00004 1.90068 A10 1.92044 0.00000 0.00000 0.00003 0.00003 1.92047 A11 1.90072 0.00000 -0.00001 -0.00009 -0.00011 1.90062 A12 1.90075 -0.00001 0.00002 0.00005 0.00007 1.90081 A13 1.92042 0.00000 -0.00001 -0.00002 -0.00002 1.92039 A14 1.92042 0.00000 -0.00001 -0.00003 -0.00004 1.92038 A15 1.90075 0.00000 0.00001 0.00002 0.00004 1.90079 A16 1.92043 0.00000 0.00000 0.00003 0.00003 1.92047 A17 1.90074 0.00000 0.00002 0.00001 0.00004 1.90078 A18 1.90073 0.00000 -0.00002 -0.00002 -0.00004 1.90068 A19 1.92042 0.00000 -0.00001 -0.00002 -0.00003 1.92039 A20 1.92043 0.00000 0.00000 0.00003 0.00003 1.92046 A21 1.90076 -0.00001 0.00000 0.00003 0.00003 1.90079 A22 1.92043 0.00000 0.00001 -0.00001 0.00000 1.92043 A23 1.90072 0.00001 -0.00001 -0.00005 -0.00006 1.90065 A24 1.90074 0.00000 0.00001 0.00003 0.00003 1.90077 A25 1.91063 0.00000 0.00001 0.00002 0.00003 1.91066 A26 1.91064 0.00000 0.00002 0.00008 0.00010 1.91074 A27 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 A28 1.91063 0.00000 -0.00002 0.00001 0.00000 1.91063 A29 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A30 1.91063 0.00000 -0.00001 -0.00006 -0.00007 1.91056 D1 -1.04708 0.00000 -0.00007 -0.00036 -0.00043 -1.04751 D2 -3.14147 0.00000 -0.00008 -0.00043 -0.00051 3.14121 D3 1.04732 0.00000 -0.00007 -0.00038 -0.00045 1.04686 D4 1.04732 0.00000 -0.00008 -0.00042 -0.00051 1.04681 D5 -1.04708 0.00000 -0.00008 -0.00050 -0.00058 -1.04766 D6 -3.14148 0.00000 -0.00008 -0.00045 -0.00052 3.14119 D7 -3.14149 0.00000 -0.00007 -0.00038 -0.00045 3.14124 D8 1.04730 0.00000 -0.00007 -0.00046 -0.00052 1.04677 D9 -1.04710 0.00000 -0.00006 -0.00041 -0.00047 -1.04757 D10 1.04721 0.00000 -0.00006 -0.00002 -0.00007 1.04713 D11 -3.14158 0.00000 -0.00003 0.00009 0.00006 -3.14152 D12 -1.04719 0.00000 -0.00006 0.00002 -0.00004 -1.04723 D13 3.14158 0.00000 -0.00006 -0.00007 -0.00013 3.14145 D14 -1.04720 0.00000 -0.00004 0.00004 0.00000 -1.04720 D15 1.04719 0.00000 -0.00007 -0.00003 -0.00010 1.04709 D16 -1.04720 0.00000 -0.00006 -0.00006 -0.00012 -1.04731 D17 1.04720 0.00000 -0.00004 0.00006 0.00002 1.04722 D18 -3.14159 0.00000 -0.00007 -0.00001 -0.00008 3.14151 D19 -3.14157 0.00000 -0.00013 -0.00008 -0.00021 3.14141 D20 1.04723 0.00000 -0.00015 -0.00015 -0.00030 1.04693 D21 -1.04717 0.00000 -0.00013 -0.00011 -0.00024 -1.04741 D22 -1.04717 0.00000 -0.00012 -0.00007 -0.00019 -1.04736 D23 -3.14156 0.00000 -0.00014 -0.00015 -0.00028 3.14134 D24 1.04723 0.00000 -0.00012 -0.00011 -0.00022 1.04700 D25 1.04723 0.00000 -0.00012 -0.00004 -0.00015 1.04707 D26 -1.04716 0.00000 -0.00014 -0.00011 -0.00025 -1.04741 D27 -3.14156 0.00000 -0.00011 -0.00007 -0.00019 3.14144 D28 -1.04704 0.00000 -0.00002 -0.00007 -0.00009 -1.04713 D29 1.04735 0.00000 -0.00001 -0.00008 -0.00009 1.04726 D30 -3.14144 0.00000 -0.00004 -0.00011 -0.00014 -3.14158 D31 1.04735 0.00000 -0.00004 -0.00011 -0.00014 1.04720 D32 -3.14145 0.00000 -0.00002 -0.00011 -0.00014 -3.14159 D33 -1.04705 0.00000 -0.00005 -0.00014 -0.00020 -1.04725 D34 -3.14145 0.00000 -0.00002 -0.00014 -0.00016 3.14157 D35 -1.04706 0.00000 -0.00001 -0.00015 -0.00016 -1.04722 D36 1.04733 0.00000 -0.00004 -0.00017 -0.00021 1.04712 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000873 0.000060 NO RMS Displacement 0.000216 0.000040 NO Predicted change in Energy=-8.698541D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010259 -0.823885 -1.265392 2 1 0 0.733693 -1.616137 -1.177006 3 1 0 -1.002465 -1.256306 -1.397438 4 1 0 0.230872 -0.177491 -2.109770 5 6 0 -0.333202 -0.883366 1.178384 6 1 0 0.412921 -1.675399 1.248197 7 1 0 -0.323109 -0.279611 2.086282 8 1 0 -1.323150 -1.314961 1.027766 9 6 0 -1.026166 1.102321 -0.108711 10 1 0 -1.011086 1.690796 0.809126 11 1 0 -0.776875 1.734220 -0.961644 12 1 0 -2.010814 0.655685 -0.249845 13 6 0 1.369559 0.604835 0.195658 14 1 0 2.102823 -0.198462 0.272931 15 1 0 1.600510 1.240315 -0.659778 16 1 0 1.366631 1.197260 1.111066 17 7 0 -0.000060 -0.000052 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090386 0.000000 3 H 1.090365 1.786705 0.000000 4 H 1.090387 1.786779 1.786723 0.000000 5 C 2.465740 2.687579 2.687351 3.410043 0.000000 6 H 2.687432 2.447043 3.029578 3.681415 1.090362 7 H 3.409961 3.681329 3.681272 4.233696 1.090367 8 H 2.687641 3.030236 2.447017 3.681434 1.090393 9 C 2.465816 3.410040 2.687843 2.687434 2.465718 10 H 3.410117 4.233767 3.681631 3.681428 2.687412 11 H 2.687725 3.681453 3.030521 2.447119 3.410032 12 H 2.687506 3.681458 2.447336 3.029631 2.687545 13 C 2.465727 2.687238 3.410029 2.687683 2.465742 14 H 2.687510 2.446760 3.681302 3.030165 2.687593 15 H 2.687428 3.029558 3.681405 2.447154 3.410000 16 H 3.410045 3.681180 4.233816 3.681531 2.687558 17 N 1.509943 2.129644 2.129723 2.129738 1.509935 6 7 8 9 10 6 H 0.000000 7 H 1.786715 0.000000 8 H 1.786742 1.786753 0.000000 9 C 3.409970 2.687382 2.687569 0.000000 10 H 3.681283 2.446823 3.029811 1.090392 0.000000 11 H 4.233735 3.681205 3.681531 1.090383 1.786719 12 H 3.681383 3.029953 2.447165 1.090383 1.786709 13 C 2.687463 2.687346 3.410088 2.465691 2.687586 14 H 2.447091 3.029847 3.681526 3.410023 3.681471 15 H 3.681321 3.681213 4.233796 2.687405 3.030024 16 H 3.029940 2.446920 3.681455 2.687443 2.447097 17 N 2.129655 2.129611 2.129773 1.509943 2.129761 11 12 13 14 15 11 H 0.000000 12 H 1.786757 0.000000 13 C 2.687385 3.409983 0.000000 14 H 3.681317 4.233778 1.090382 0.000000 15 H 2.446840 3.681237 1.090387 1.786713 0.000000 16 H 3.029698 3.681375 1.090388 1.786753 1.786740 17 N 2.129748 2.129678 1.509980 2.129788 2.129693 16 17 16 H 0.000000 17 N 2.129777 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 -1.288388 0.173172 0.768176 2 1 0 -2.120067 0.191764 0.063261 3 1 0 -1.402930 -0.662626 1.458986 4 1 0 -1.246451 1.111901 1.321325 5 6 0 -0.044219 -1.297536 -0.770958 6 1 0 -0.885458 -1.268085 -1.464023 7 1 0 0.889680 -1.413003 -1.321776 8 1 0 -0.167851 -2.122083 -0.068253 9 6 0 1.161435 -0.026990 0.964517 10 1 0 2.086179 -0.152482 0.400553 11 1 0 1.184852 0.913514 1.515733 12 1 0 1.028526 -0.860994 1.654232 13 6 0 0.171172 1.151359 -0.961749 14 1 0 -0.671695 1.162284 -1.653405 15 1 0 0.201900 2.082806 -0.395703 16 1 0 1.103463 1.017197 -1.511096 17 7 0 -0.000021 -0.000032 0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6142998 4.6141658 4.6140118 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 213.0196819204 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=75478196. SCF Done: E(RB3LYP) = -214.183014073 A.U. after 11 cycles Convg = 0.4771D-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 0.000006090 0.000003229 0.000001292 2 1 -0.000003666 0.000001658 -0.000010536 3 1 -0.000011634 -0.000001890 0.000000138 4 1 0.000000867 -0.000005220 0.000001747 5 6 -0.000005852 0.000010834 -0.000005559 6 1 0.000005742 -0.000012128 0.000005065 7 1 -0.000004803 -0.000007454 0.000012969 8 1 0.000006838 0.000005126 -0.000001876 9 6 -0.000025210 -0.000001508 -0.000005654 10 1 0.000005308 -0.000006089 -0.000002578 11 1 -0.000001895 -0.000003197 -0.000002043 12 1 0.000000154 0.000004648 -0.000003624 13 6 -0.000002940 0.000007086 -0.000014802 14 1 -0.000007306 -0.000001028 0.000006358 15 1 0.000001708 -0.000002424 0.000007664 16 1 -0.000004121 -0.000004202 -0.000005978 17 7 0.000040718 0.000012561 0.000017415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040718 RMS 0.000009375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021676 RMS 0.000006437 Search for a local minimum. Step number 10 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= 6.63D-07 DEPred=-8.70D-10 R=-7.63D+02 Trust test=-7.63D+02 RLast= 1.74D-03 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00054 0.00216 0.00375 0.00525 0.02740 Eigenvalues --- 0.05045 0.05125 0.05557 0.05657 0.05745 Eigenvalues --- 0.05930 0.06004 0.06310 0.06740 0.07396 Eigenvalues --- 0.09276 0.14360 0.14688 0.15048 0.15793 Eigenvalues --- 0.15957 0.16000 0.16000 0.16051 0.17002 Eigenvalues --- 0.17480 0.20271 0.24581 0.29884 0.30810 Eigenvalues --- 0.32325 0.32352 0.33846 0.34536 0.34597 Eigenvalues --- 0.34713 0.34764 0.34770 0.34770 0.34776 Eigenvalues --- 0.36219 0.36869 0.41919 0.45307 0.76439 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.83712382D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.15196 0.14773 0.28784 0.26903 0.14343 Iteration 1 RMS(Cart)= 0.00018822 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06053 0.00000 -0.00001 0.00000 -0.00001 2.06052 R2 2.06049 0.00001 0.00002 0.00000 0.00002 2.06052 R3 2.06053 0.00000 -0.00001 0.00000 -0.00001 2.06052 R4 2.85338 0.00001 0.00002 -0.00001 0.00001 2.85339 R5 2.06049 0.00001 0.00003 0.00000 0.00003 2.06051 R6 2.06050 0.00001 0.00002 0.00000 0.00002 2.06051 R7 2.06054 -0.00001 -0.00002 0.00000 -0.00002 2.06052 R8 2.85336 0.00001 0.00005 -0.00002 0.00003 2.85339 R9 2.06054 -0.00001 -0.00002 0.00000 -0.00002 2.06052 R10 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85338 0.00001 0.00001 0.00001 0.00002 2.85340 R13 2.06052 0.00000 -0.00001 0.00000 0.00000 2.06052 R14 2.06053 -0.00001 -0.00002 0.00000 -0.00002 2.06052 R15 2.06053 -0.00001 -0.00001 0.00000 -0.00001 2.06052 R16 2.85345 -0.00001 -0.00005 0.00000 -0.00005 2.85340 A1 1.92040 0.00000 0.00002 0.00000 0.00002 1.92042 A2 1.92049 -0.00001 -0.00005 0.00000 -0.00005 1.92045 A3 1.90063 0.00002 0.00010 -0.00001 0.00009 1.90072 A4 1.92043 0.00000 -0.00002 0.00000 -0.00003 1.92040 A5 1.90076 -0.00001 -0.00001 -0.00001 -0.00002 1.90074 A6 1.90076 0.00000 -0.00003 0.00001 -0.00001 1.90075 A7 1.92045 -0.00001 -0.00003 0.00000 -0.00002 1.92043 A8 1.92046 0.00000 -0.00003 0.00000 -0.00003 1.92043 A9 1.90068 0.00001 0.00004 0.00000 0.00004 1.90073 A10 1.92047 -0.00001 -0.00003 0.00000 -0.00003 1.92043 A11 1.90062 0.00002 0.00011 -0.00001 0.00010 1.90072 A12 1.90081 -0.00001 -0.00006 0.00000 -0.00006 1.90075 A13 1.92039 0.00000 0.00002 0.00000 0.00002 1.92041 A14 1.92038 0.00000 0.00004 0.00000 0.00004 1.92042 A15 1.90079 -0.00001 -0.00004 0.00000 -0.00003 1.90075 A16 1.92047 0.00000 -0.00003 -0.00001 -0.00004 1.92043 A17 1.90078 0.00000 -0.00003 0.00000 -0.00003 1.90075 A18 1.90068 0.00001 0.00004 0.00001 0.00005 1.90073 A19 1.92039 0.00000 0.00003 -0.00001 0.00002 1.92041 A20 1.92046 0.00000 -0.00002 -0.00001 -0.00003 1.92042 A21 1.90079 -0.00001 -0.00003 0.00000 -0.00003 1.90076 A22 1.92043 0.00000 0.00000 0.00001 0.00001 1.92043 A23 1.90065 0.00001 0.00006 0.00001 0.00007 1.90072 A24 1.90077 -0.00001 -0.00003 0.00000 -0.00004 1.90073 A25 1.91066 0.00000 -0.00003 0.00001 -0.00002 1.91063 A26 1.91074 -0.00001 -0.00009 0.00000 -0.00010 1.91064 A27 1.91060 0.00001 0.00004 0.00001 0.00004 1.91064 A28 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A29 1.91062 0.00000 0.00001 0.00000 0.00001 1.91064 A30 1.91056 0.00001 0.00007 -0.00001 0.00006 1.91062 D1 -1.04751 0.00000 0.00040 -0.00002 0.00038 -1.04713 D2 3.14121 0.00000 0.00047 -0.00002 0.00045 -3.14153 D3 1.04686 0.00000 0.00041 0.00000 0.00041 1.04727 D4 1.04681 0.00000 0.00047 -0.00003 0.00044 1.04725 D5 -1.04766 0.00000 0.00054 -0.00002 0.00051 -1.04715 D6 3.14119 0.00000 0.00048 -0.00001 0.00047 -3.14153 D7 3.14124 0.00000 0.00041 -0.00003 0.00039 -3.14156 D8 1.04677 0.00000 0.00048 -0.00003 0.00046 1.04723 D9 -1.04757 0.00000 0.00043 -0.00001 0.00042 -1.04715 D10 1.04713 0.00000 0.00007 -0.00001 0.00006 1.04720 D11 -3.14152 -0.00001 -0.00006 -0.00001 -0.00007 -3.14159 D12 -1.04723 0.00000 0.00004 -0.00002 0.00001 -1.04721 D13 3.14145 0.00001 0.00013 0.00000 0.00012 3.14157 D14 -1.04720 0.00000 0.00000 0.00000 -0.00001 -1.04721 D15 1.04709 0.00000 0.00009 -0.00002 0.00007 1.04717 D16 -1.04731 0.00001 0.00012 -0.00001 0.00010 -1.04721 D17 1.04722 -0.00001 -0.00002 -0.00001 -0.00003 1.04719 D18 3.14151 0.00000 0.00008 -0.00003 0.00006 3.14157 D19 3.14141 0.00000 0.00018 0.00001 0.00019 -3.14158 D20 1.04693 0.00000 0.00027 0.00001 0.00028 1.04720 D21 -1.04741 0.00000 0.00021 0.00001 0.00022 -1.04718 D22 -1.04736 0.00000 0.00017 0.00001 0.00018 -1.04719 D23 3.14134 0.00000 0.00026 0.00000 0.00026 -3.14158 D24 1.04700 0.00000 0.00020 0.00001 0.00021 1.04721 D25 1.04707 0.00000 0.00013 0.00000 0.00014 1.04721 D26 -1.04741 0.00000 0.00022 0.00000 0.00022 -1.04719 D27 3.14144 0.00000 0.00016 0.00000 0.00017 -3.14157 D28 -1.04713 -0.00001 0.00005 -0.00005 0.00000 -1.04713 D29 1.04726 -0.00001 0.00004 -0.00003 0.00001 1.04727 D30 -3.14158 0.00000 0.00010 -0.00004 0.00006 -3.14153 D31 1.04720 0.00000 0.00010 -0.00005 0.00006 1.04726 D32 -3.14159 0.00000 0.00009 -0.00003 0.00006 -3.14152 D33 -1.04725 0.00000 0.00015 -0.00004 0.00011 -1.04714 D34 3.14157 0.00000 0.00012 -0.00003 0.00008 -3.14153 D35 -1.04722 0.00000 0.00011 -0.00002 0.00009 -1.04713 D36 1.04712 0.00000 0.00016 -0.00003 0.00014 1.04726 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000793 0.000060 NO RMS Displacement 0.000188 0.000040 NO Predicted change in Energy=-8.136878D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010271 -0.823855 -1.265379 2 1 0 0.733375 -1.616386 -1.176959 3 1 0 -1.002637 -1.255887 -1.397605 4 1 0 0.231226 -0.177536 -2.109703 5 6 0 -0.333127 -0.883369 1.178407 6 1 0 0.413009 -1.675408 1.248253 7 1 0 -0.323142 -0.279696 2.086373 8 1 0 -1.323038 -1.314992 1.027706 9 6 0 -1.026212 1.102269 -0.108737 10 1 0 -1.010998 1.690895 0.808989 11 1 0 -0.777063 1.734010 -0.961827 12 1 0 -2.010867 0.655592 -0.249686 13 6 0 1.369573 0.604890 0.195660 14 1 0 2.102838 -0.198408 0.272897 15 1 0 1.600531 1.240448 -0.659706 16 1 0 1.366633 1.197217 1.111122 17 7 0 -0.000007 -0.000023 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090381 0.000000 3 H 1.090378 1.786723 0.000000 4 H 1.090382 1.786744 1.786713 0.000000 5 C 2.465739 2.687469 2.687536 3.410039 0.000000 6 H 2.687500 2.446992 3.029953 3.681377 1.090377 7 H 3.410020 3.681345 3.681408 4.233770 1.090377 8 H 2.687528 3.029887 2.447097 3.681423 1.090382 9 C 2.465747 3.410033 2.687496 2.687548 2.465739 10 H 3.410047 4.233784 3.681392 3.681429 2.687530 11 H 2.687525 3.681420 3.029896 2.447095 3.410038 12 H 2.687523 3.681383 2.447039 3.029975 2.687501 13 C 2.465749 2.687544 3.410038 2.687512 2.465744 14 H 2.687509 2.447074 3.681414 3.029876 2.687572 15 H 2.687540 3.030018 3.681394 2.447072 3.410028 16 H 3.410037 3.681398 4.233777 3.681414 2.687480 17 N 1.509950 2.129712 2.129722 2.129732 1.509951 6 7 8 9 10 6 H 0.000000 7 H 1.786722 0.000000 8 H 1.786728 1.786730 0.000000 9 C 3.410025 2.687497 2.687519 0.000000 10 H 3.681405 2.447056 3.029944 1.090382 0.000000 11 H 4.233776 3.681383 3.681405 1.090382 1.786722 12 H 3.681380 3.029909 2.447047 1.090382 1.786724 13 C 2.687513 2.687484 3.410044 2.465730 2.687507 14 H 2.447115 3.029963 3.681456 3.410037 3.681417 15 H 3.681404 3.681345 4.233779 2.687459 3.029860 16 H 3.029881 2.446983 3.681369 2.687523 2.447066 17 N 2.129712 2.129706 2.129733 1.509955 2.129740 11 12 13 14 15 11 H 0.000000 12 H 1.786729 0.000000 13 C 2.687515 3.410026 0.000000 14 H 3.681387 4.233789 1.090381 0.000000 15 H 2.447005 3.681354 1.090379 1.786720 0.000000 16 H 3.029967 3.681394 1.090381 1.786725 1.786732 17 N 2.129734 2.129723 1.509953 2.129741 2.129714 16 17 16 H 0.000000 17 N 2.129722 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 -1.180954 0.933799 0.115467 2 1 0 -1.741679 0.911483 -0.819425 3 1 0 -1.814261 0.602297 0.938846 4 1 0 -0.815820 1.943020 0.308037 5 6 0 -0.491565 -1.402506 -0.267012 6 1 0 -1.057486 -1.407042 -1.199019 7 1 0 0.367912 -2.068503 -0.348675 8 1 0 -1.130119 -1.716351 0.559234 9 6 0 0.786135 0.020942 1.288991 10 1 0 1.635927 -0.655858 1.195557 11 1 0 1.136370 1.037069 1.472718 12 1 0 0.137893 -0.303690 2.103441 13 6 0 0.886385 0.447763 -1.137447 14 1 0 0.310027 0.429271 -2.062866 15 1 0 1.235908 1.460627 -0.935295 16 1 0 1.735369 -0.232326 -1.212526 17 7 0 -0.000007 0.000002 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141648 4.6141318 4.6141238 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 213.0193409588 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=75478196. SCF Done: E(RB3LYP) = -214.183015929 A.U. after 11 cycles Convg = 0.2333D-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 -0.000002292 -0.000006984 -0.000009063 2 1 -0.000002161 0.000001406 -0.000000187 3 1 0.000000611 0.000003191 0.000003908 4 1 0.000005052 -0.000001915 0.000002327 5 6 -0.000000278 -0.000000366 -0.000002594 6 1 0.000001011 -0.000003128 0.000000735 7 1 -0.000001210 0.000001267 0.000003801 8 1 0.000000112 0.000000590 -0.000000012 9 6 -0.000004727 0.000008718 -0.000000153 10 1 0.000002663 -0.000005844 -0.000000655 11 1 0.000000020 -0.000001136 0.000001263 12 1 0.000000021 -0.000000799 0.000000551 13 6 0.000005429 0.000002572 0.000001309 14 1 -0.000004619 -0.000001495 -0.000002190 15 1 0.000001105 0.000000873 -0.000000012 16 1 -0.000002485 -0.000001342 -0.000003128 17 7 0.000001748 0.000004392 0.000004102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009063 RMS 0.000003157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007182 RMS 0.000002155 Search for a local minimum. Step number 11 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.86D-06 DEPred=-8.14D-09 R= 2.28D+02 SS= 1.41D+00 RLast= 1.51D-03 DXNew= 8.4090D-02 4.5360D-03 Trust test= 2.28D+02 RLast= 1.51D-03 DXMaxT set to 5.00D-02 ITU= 1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00117 0.00270 0.00399 0.00619 0.02309 Eigenvalues --- 0.05014 0.05306 0.05493 0.05753 0.05806 Eigenvalues --- 0.05848 0.06083 0.06214 0.07062 0.07528 Eigenvalues --- 0.08990 0.14590 0.14815 0.15494 0.15786 Eigenvalues --- 0.15945 0.16000 0.16016 0.16329 0.16839 Eigenvalues --- 0.17103 0.21637 0.24536 0.28201 0.31088 Eigenvalues --- 0.31769 0.32142 0.33983 0.34165 0.34594 Eigenvalues --- 0.34724 0.34740 0.34770 0.34773 0.34783 Eigenvalues --- 0.35641 0.36792 0.40674 0.46850 0.71300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.16655010D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.16762 0.05991 0.20636 0.35717 0.20894 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R2 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.85339 0.00000 0.00001 -0.00001 0.00000 2.85339 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.06051 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85339 0.00000 0.00002 -0.00002 0.00000 2.85339 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85340 0.00000 -0.00001 0.00001 0.00000 2.85340 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06052 0.00000 0.00000 -0.00001 0.00000 2.06052 R16 2.85340 0.00000 0.00000 0.00000 0.00000 2.85340 A1 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A2 1.92045 0.00000 -0.00001 0.00000 -0.00001 1.92044 A3 1.90072 0.00000 0.00001 0.00000 0.00001 1.90073 A4 1.92040 0.00000 0.00000 0.00000 0.00000 1.92041 A5 1.90074 -0.00001 0.00001 -0.00001 -0.00001 1.90073 A6 1.90075 0.00000 -0.00001 0.00001 0.00000 1.90075 A7 1.92043 0.00000 0.00000 0.00001 0.00000 1.92043 A8 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A9 1.90073 0.00000 0.00000 0.00001 0.00001 1.90073 A10 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A11 1.90072 0.00000 0.00001 0.00000 0.00001 1.90072 A12 1.90075 0.00000 -0.00001 0.00000 -0.00001 1.90074 A13 1.92041 0.00000 0.00000 0.00000 0.00000 1.92042 A14 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A15 1.90075 -0.00001 0.00000 0.00000 -0.00001 1.90075 A16 1.92043 0.00000 0.00000 -0.00001 0.00000 1.92042 A17 1.90075 0.00000 0.00000 0.00000 0.00000 1.90074 A18 1.90073 0.00000 -0.00001 0.00001 0.00000 1.90073 A19 1.92041 0.00000 0.00001 0.00000 0.00000 1.92042 A20 1.92042 0.00000 0.00001 -0.00001 0.00000 1.92042 A21 1.90076 -0.00001 0.00000 0.00000 -0.00001 1.90075 A22 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A23 1.90072 0.00000 -0.00001 0.00002 0.00001 1.90073 A24 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A25 1.91063 0.00000 -0.00001 0.00000 0.00000 1.91063 A26 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91064 0.00000 0.00000 0.00001 0.00000 1.91065 A28 1.91063 0.00000 0.00000 -0.00001 0.00000 1.91063 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 D1 -1.04713 0.00000 0.00004 0.00002 0.00006 -1.04707 D2 -3.14153 0.00000 0.00004 0.00003 0.00007 -3.14146 D3 1.04727 0.00000 0.00003 0.00004 0.00006 1.04733 D4 1.04725 0.00000 0.00005 0.00001 0.00006 1.04731 D5 -1.04715 0.00000 0.00005 0.00002 0.00007 -1.04708 D6 -3.14153 0.00000 0.00004 0.00003 0.00006 -3.14147 D7 -3.14156 0.00000 0.00005 0.00002 0.00006 -3.14149 D8 1.04723 0.00000 0.00005 0.00002 0.00007 1.04730 D9 -1.04715 0.00000 0.00004 0.00003 0.00006 -1.04709 D10 1.04720 0.00000 0.00001 0.00001 0.00001 1.04721 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.04721 0.00000 0.00002 -0.00001 0.00001 -1.04721 D13 3.14157 0.00000 0.00001 0.00001 0.00002 -3.14159 D14 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D15 1.04717 0.00000 0.00002 0.00000 0.00001 1.04718 D16 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04719 D17 1.04719 0.00000 0.00000 0.00000 0.00001 1.04720 D18 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D19 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04718 0.00000 -0.00001 0.00000 0.00000 -1.04719 D22 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D23 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D24 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D25 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D26 -1.04719 0.00000 0.00001 -0.00001 0.00000 -1.04719 D27 -3.14157 0.00000 0.00000 0.00000 -0.00001 -3.14158 D28 -1.04713 0.00000 0.00004 0.00000 0.00004 -1.04709 D29 1.04727 0.00000 0.00003 0.00001 0.00004 1.04731 D30 -3.14153 0.00000 0.00004 0.00000 0.00004 -3.14149 D31 1.04726 0.00000 0.00004 0.00000 0.00005 1.04731 D32 -3.14152 0.00000 0.00003 0.00001 0.00005 -3.14148 D33 -1.04714 0.00000 0.00004 0.00000 0.00005 -1.04709 D34 -3.14153 0.00000 0.00004 0.00001 0.00005 -3.14148 D35 -1.04713 0.00000 0.00002 0.00003 0.00005 -1.04708 D36 1.04726 0.00000 0.00003 0.00001 0.00005 1.04730 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000110 0.000060 NO RMS Displacement 0.000029 0.000040 YES Predicted change in Energy=-1.020276D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010273 -0.823860 -1.265375 2 1 0 0.733329 -1.616429 -1.176936 3 1 0 -1.002659 -1.255838 -1.397622 4 1 0 0.231284 -0.177560 -2.109696 5 6 0 -0.333118 -0.883364 1.178409 6 1 0 0.413022 -1.675400 1.248265 7 1 0 -0.323151 -0.279690 2.086376 8 1 0 -1.323024 -1.314994 1.027698 9 6 0 -1.026217 1.102265 -0.108740 10 1 0 -1.011004 1.690886 0.808988 11 1 0 -0.777071 1.734006 -0.961830 12 1 0 -2.010869 0.655581 -0.249691 13 6 0 1.369574 0.604898 0.195654 14 1 0 2.102842 -0.198401 0.272851 15 1 0 1.600519 1.240494 -0.659688 16 1 0 1.366643 1.197186 1.111141 17 7 0 -0.000003 -0.000020 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090381 0.000000 3 H 1.090379 1.786724 0.000000 4 H 1.090381 1.786739 1.786715 0.000000 5 C 2.465736 2.687442 2.687556 3.410036 0.000000 6 H 2.687506 2.446972 3.030001 3.681366 1.090379 7 H 3.410022 3.681334 3.681418 4.233775 1.090379 8 H 2.687511 3.029828 2.447102 3.681422 1.090381 9 C 2.465746 3.410035 2.687456 2.687580 2.465737 10 H 3.410043 4.233784 3.681355 3.681452 2.687520 11 H 2.687526 3.681439 3.029847 2.447133 3.410036 12 H 2.687517 3.681363 2.446989 3.030016 2.687502 13 C 2.465752 2.687584 3.410038 2.687487 2.465744 14 H 2.687488 2.447090 3.681411 3.029800 2.687585 15 H 2.687576 3.030111 3.681407 2.447081 3.410033 16 H 3.410036 3.681414 4.233770 3.681406 2.687453 17 N 1.509950 2.129717 2.129718 2.129733 1.509951 6 7 8 9 10 6 H 0.000000 7 H 1.786725 0.000000 8 H 1.786728 1.786729 0.000000 9 C 3.410028 2.687496 2.687513 0.000000 10 H 3.681398 2.447045 3.029934 1.090381 0.000000 11 H 4.233780 3.681382 3.681397 1.090382 1.786723 12 H 3.681385 3.029907 2.447043 1.090382 1.786725 13 C 2.687516 2.687497 3.410039 2.465734 2.687508 14 H 2.447131 3.030004 3.681457 3.410037 3.681424 15 H 3.681423 3.681349 4.233780 2.687451 3.029837 16 H 3.029842 2.446967 3.681347 2.687545 2.447088 17 N 2.129718 2.129712 2.129727 1.509956 2.129735 11 12 13 14 15 11 H 0.000000 12 H 1.786728 0.000000 13 C 2.687515 3.410029 0.000000 14 H 3.681376 4.233787 1.090381 0.000000 15 H 2.446994 3.681351 1.090379 1.786722 0.000000 16 H 3.029999 3.681411 1.090380 1.786723 1.786731 17 N 2.129733 2.129726 1.509952 2.129734 2.129721 16 17 16 H 0.000000 17 N 2.129717 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 -1.177098 0.148124 0.934059 2 1 0 -1.597947 1.147105 0.816357 3 1 0 -1.924936 -0.604299 0.682022 4 1 0 -0.834604 0.005513 1.959384 5 6 0 -0.460341 0.195404 -1.424728 6 1 0 -0.886543 1.194070 -1.524449 7 1 0 0.396099 0.086592 -2.090757 8 1 0 -1.213670 -0.557298 -1.658961 9 6 0 0.592995 -1.380232 0.152520 10 1 0 1.441449 -1.477108 -0.525472 11 1 0 0.922071 -1.511376 1.183754 12 1 0 -0.168319 -2.120990 -0.093673 13 6 0 1.044445 1.036704 0.338147 14 1 0 0.606824 2.029002 0.225179 15 1 0 1.370179 0.887176 1.367937 16 1 0 1.889414 0.921572 -0.341337 17 7 0 -0.000003 0.000006 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141666 4.6141283 4.6141256 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 213.0193434064 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=75478196. SCF Done: E(RB3LYP) = -214.183013999 A.U. after 12 cycles Convg = 0.1140D-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 -0.000001074 0.000002464 -0.000001870 2 1 -0.000001490 0.000000319 -0.000002668 3 1 0.000000540 -0.000001999 -0.000001752 4 1 0.000004708 -0.000000232 0.000002457 5 6 0.000002712 -0.000000457 -0.000002395 6 1 -0.000000554 -0.000000860 0.000002168 7 1 -0.000002111 -0.000001250 0.000002096 8 1 0.000000728 0.000002017 0.000000969 9 6 -0.000001277 0.000005069 0.000001837 10 1 -0.000000176 -0.000003487 -0.000000515 11 1 -0.000000814 -0.000001942 0.000001062 12 1 -0.000000190 0.000000646 0.000000189 13 6 0.000000366 0.000000517 -0.000001819 14 1 -0.000003011 -0.000001659 -0.000000708 15 1 0.000000169 0.000000568 -0.000001436 16 1 0.000003173 0.000002672 0.000000182 17 7 -0.000001701 -0.000002385 0.000002204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005069 RMS 0.000001926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006557 RMS 0.000002169 Search for a local minimum. Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= 1.93D-06 DEPred=-1.02D-09 R=-1.89D+03 Trust test=-1.89D+03 RLast= 2.43D-04 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00123 0.00289 0.00427 0.00605 0.01758 Eigenvalues --- 0.04846 0.05275 0.05413 0.05774 0.05832 Eigenvalues --- 0.05934 0.06016 0.06469 0.06868 0.07505 Eigenvalues --- 0.11871 0.13720 0.14762 0.15557 0.15906 Eigenvalues --- 0.15976 0.16072 0.16330 0.16516 0.17516 Eigenvalues --- 0.19412 0.22426 0.24045 0.29793 0.31093 Eigenvalues --- 0.31790 0.32776 0.34047 0.34361 0.34558 Eigenvalues --- 0.34656 0.34767 0.34772 0.34796 0.34880 Eigenvalues --- 0.36149 0.38845 0.45882 0.52027 1.20168 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.82759373D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.56388 -0.13006 -0.01305 0.11929 0.45994 Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R2 2.06052 0.00000 0.00000 0.00001 0.00001 2.06052 R3 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06052 R4 2.85339 0.00000 0.00001 -0.00001 -0.00001 2.85339 R5 2.06052 0.00000 0.00000 0.00001 0.00001 2.06052 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 -0.00001 0.00000 2.06052 R8 2.85339 0.00000 0.00001 -0.00003 -0.00002 2.85338 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06052 0.00000 0.00000 0.00001 0.00000 2.06053 R12 2.85340 0.00000 -0.00001 0.00002 0.00001 2.85342 R13 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R14 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R15 2.06052 0.00000 0.00000 -0.00001 0.00000 2.06052 R16 2.85340 0.00000 0.00000 0.00000 0.00000 2.85339 A1 1.92042 0.00000 0.00000 -0.00001 0.00000 1.92042 A2 1.92044 0.00000 -0.00001 0.00000 -0.00001 1.92043 A3 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A4 1.92041 0.00000 0.00000 0.00001 0.00001 1.92042 A5 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A6 1.90075 0.00000 -0.00001 0.00001 0.00000 1.90075 A7 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A8 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A9 1.90073 0.00000 0.00000 0.00002 0.00002 1.90075 A10 1.92043 0.00000 0.00000 -0.00001 -0.00002 1.92041 A11 1.90072 0.00000 0.00001 -0.00001 0.00000 1.90073 A12 1.90074 0.00000 0.00000 -0.00001 -0.00001 1.90073 A13 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A14 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A15 1.90075 0.00000 0.00000 0.00000 -0.00001 1.90074 A16 1.92042 0.00000 0.00000 -0.00002 -0.00002 1.92041 A17 1.90074 0.00000 0.00000 0.00000 0.00000 1.90075 A18 1.90073 0.00000 -0.00001 0.00002 0.00001 1.90075 A19 1.92042 0.00000 0.00001 -0.00001 0.00000 1.92042 A20 1.92042 0.00000 0.00000 -0.00002 -0.00001 1.92041 A21 1.90075 -0.00001 0.00000 -0.00002 -0.00002 1.90073 A22 1.92043 0.00000 0.00000 0.00001 0.00001 1.92044 A23 1.90073 0.00000 -0.00001 0.00003 0.00003 1.90076 A24 1.90073 0.00001 0.00000 0.00000 0.00001 1.90073 A25 1.91063 0.00000 0.00000 0.00002 0.00001 1.91064 A26 1.91064 0.00000 -0.00001 0.00000 0.00000 1.91063 A27 1.91065 -0.00001 0.00000 0.00000 0.00000 1.91065 A28 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A29 1.91064 0.00000 0.00000 0.00001 0.00000 1.91064 A30 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 D1 -1.04707 0.00000 0.00002 0.00003 0.00005 -1.04702 D2 -3.14146 0.00000 0.00003 0.00003 0.00006 -3.14140 D3 1.04733 0.00000 0.00002 0.00005 0.00007 1.04740 D4 1.04731 0.00000 0.00003 0.00001 0.00005 1.04736 D5 -1.04708 0.00000 0.00004 0.00001 0.00005 -1.04702 D6 -3.14147 0.00000 0.00003 0.00003 0.00006 -3.14141 D7 -3.14149 0.00000 0.00003 0.00003 0.00006 -3.14143 D8 1.04730 0.00000 0.00003 0.00003 0.00007 1.04737 D9 -1.04709 0.00000 0.00002 0.00005 0.00008 -1.04701 D10 1.04721 0.00000 0.00000 0.00000 0.00001 1.04721 D11 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14158 D12 -1.04721 0.00000 0.00001 -0.00001 0.00000 -1.04721 D13 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D14 -1.04720 0.00000 -0.00001 0.00003 0.00002 -1.04718 D15 1.04718 0.00000 0.00001 0.00001 0.00001 1.04719 D16 -1.04719 0.00000 0.00000 -0.00001 0.00000 -1.04719 D17 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D18 3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14157 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D20 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D21 -1.04719 0.00000 0.00000 0.00001 0.00000 -1.04719 D22 -1.04720 0.00000 0.00000 0.00002 0.00002 -1.04718 D23 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D24 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D25 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D26 -1.04719 0.00000 0.00000 -0.00001 0.00000 -1.04719 D27 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D28 -1.04709 0.00000 0.00002 -0.00001 0.00001 -1.04707 D29 1.04731 0.00000 0.00002 0.00002 0.00003 1.04735 D30 -3.14149 0.00000 0.00002 0.00000 0.00002 -3.14147 D31 1.04731 0.00000 0.00002 -0.00001 0.00002 1.04732 D32 -3.14148 0.00000 0.00002 0.00002 0.00003 -3.14144 D33 -1.04709 0.00000 0.00002 0.00000 0.00002 -1.04707 D34 -3.14148 0.00000 0.00002 0.00002 0.00004 -3.14144 D35 -1.04708 0.00000 0.00001 0.00005 0.00006 -1.04702 D36 1.04730 0.00000 0.00002 0.00003 0.00005 1.04735 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000121 0.000060 NO RMS Displacement 0.000027 0.000040 YES Predicted change in Energy=-7.469793D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010268 -0.823858 -1.265376 2 1 0 0.733296 -1.616459 -1.176925 3 1 0 -1.002672 -1.255797 -1.397647 4 1 0 0.231348 -0.177569 -2.109685 5 6 0 -0.333108 -0.883357 1.178410 6 1 0 0.413027 -1.675400 1.248292 7 1 0 -0.323160 -0.279675 2.086374 8 1 0 -1.323012 -1.314982 1.027697 9 6 0 -1.026227 1.102255 -0.108737 10 1 0 -1.011007 1.690876 0.808990 11 1 0 -0.777097 1.733991 -0.961836 12 1 0 -2.010883 0.655575 -0.249682 13 6 0 1.369571 0.604906 0.195645 14 1 0 2.102835 -0.198404 0.272813 15 1 0 1.600521 1.240530 -0.659680 16 1 0 1.366660 1.197155 1.111153 17 7 0 0.000000 -0.000026 -0.000016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.090382 1.786723 0.000000 4 H 1.090378 1.786728 1.786723 0.000000 5 C 2.465737 2.687426 2.687582 3.410032 0.000000 6 H 2.687533 2.446983 3.030060 3.681375 1.090382 7 H 3.410025 3.681333 3.681433 4.233771 1.090381 8 H 2.687506 3.029794 2.447124 3.681428 1.090378 9 C 2.465745 3.410037 2.687425 2.687608 2.465729 10 H 3.410038 4.233783 3.681331 3.681467 2.687508 11 H 2.687518 3.681449 3.029793 2.447158 3.410028 12 H 2.687530 3.681364 2.446969 3.030073 2.687506 13 C 2.465746 2.687612 3.410034 2.687446 2.465740 14 H 2.687457 2.447092 3.681398 3.029718 2.687580 15 H 2.687602 3.030183 3.681420 2.447070 3.410043 16 H 3.410032 3.681424 4.233767 3.681386 2.687428 17 N 1.509947 2.129717 2.129714 2.129729 1.509942 6 7 8 9 10 6 H 0.000000 7 H 1.786730 0.000000 8 H 1.786728 1.786719 0.000000 9 C 3.410037 2.687480 2.687490 0.000000 10 H 3.681397 2.447022 3.029912 1.090380 0.000000 11 H 4.233794 3.681371 3.681372 1.090382 1.786727 12 H 3.681402 3.029895 2.447031 1.090384 1.786725 13 C 2.687535 2.687504 3.410028 2.465736 2.687504 14 H 2.447148 3.030026 3.681444 3.410033 3.681424 15 H 3.681460 3.681356 4.233785 2.687464 3.029832 16 H 3.029818 2.446952 3.681323 2.687573 2.447114 17 N 2.129729 2.129709 2.129711 1.509963 2.129737 11 12 13 14 15 11 H 0.000000 12 H 1.786720 0.000000 13 C 2.687523 3.410037 0.000000 14 H 3.681374 4.233788 1.090384 0.000000 15 H 2.447013 3.681374 1.090383 1.786726 0.000000 16 H 3.030045 3.681437 1.090378 1.786716 1.786735 17 N 2.129740 2.129742 1.509950 2.129719 2.129742 16 17 16 H 0.000000 17 N 2.129718 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 -1.391556 0.441234 0.385806 2 1 0 -1.744840 1.172328 -0.341946 3 1 0 -2.049207 -0.428478 0.390966 4 1 0 -1.357341 0.889527 1.379178 5 6 0 -0.032641 -0.623055 -1.375016 6 1 0 -0.396139 0.116230 -2.089341 7 1 0 0.975958 -0.938068 -1.644137 8 1 0 -0.700632 -1.484667 -1.356668 9 6 0 0.501994 -1.013744 1.000136 10 1 0 1.506540 -1.325781 0.712997 11 1 0 0.521830 -0.554598 1.988934 12 1 0 -0.170048 -1.872404 1.000471 13 6 0 0.922207 1.195564 -0.010918 14 1 0 0.551391 1.921147 -0.735461 15 1 0 0.938992 1.637912 0.985567 16 1 0 1.923523 0.866791 -0.290557 17 7 0 -0.000007 0.000009 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141594 4.6141491 4.6141271 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 213.0194216135 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=75478196. SCF Done: E(RB3LYP) = -214.183013876 A.U. after 11 cycles Convg = 0.1975D-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 0.000001628 -0.000005741 0.000001102 2 1 0.000001763 0.000002321 -0.000001665 3 1 0.000000327 0.000000434 -0.000000122 4 1 0.000000489 0.000002988 -0.000001762 5 6 0.000003076 -0.000001585 0.000002436 6 1 0.000000895 0.000001384 -0.000002511 7 1 -0.000001958 -0.000000737 0.000002239 8 1 -0.000001593 -0.000002220 0.000001061 9 6 0.000001146 -0.000001195 -0.000004692 10 1 -0.000000347 -0.000000702 -0.000000159 11 1 0.000001733 0.000000110 0.000001249 12 1 0.000003096 -0.000001613 0.000000087 13 6 0.000010645 -0.000005593 0.000000657 14 1 -0.000000253 0.000000464 0.000000518 15 1 -0.000006032 -0.000000425 0.000000719 16 1 0.000000138 0.000000041 0.000003949 17 7 -0.000014754 0.000012069 -0.000003106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014754 RMS 0.000003755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008381 RMS 0.000002124 Search for a local minimum. Step number 13 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= 1.23D-07 DEPred=-7.47D-10 R=-1.65D+02 Trust test=-1.65D+02 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00099 0.00457 0.00605 0.00921 0.03241 Eigenvalues --- 0.04508 0.05245 0.05419 0.05715 0.05861 Eigenvalues --- 0.05951 0.06186 0.06510 0.06858 0.07459 Eigenvalues --- 0.11329 0.13998 0.15236 0.15357 0.15964 Eigenvalues --- 0.16000 0.16069 0.17333 0.17522 0.19038 Eigenvalues --- 0.21271 0.23917 0.27894 0.29788 0.31201 Eigenvalues --- 0.32136 0.33898 0.34158 0.34550 0.34658 Eigenvalues --- 0.34761 0.34770 0.34860 0.35413 0.35899 Eigenvalues --- 0.37342 0.42004 0.47309 0.53583 0.63502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.31820337D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.45665 0.15690 0.24502 0.00707 0.13437 Iteration 1 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R2 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.85339 0.00000 0.00000 0.00001 0.00001 2.85340 R5 2.06052 0.00000 -0.00001 0.00000 0.00000 2.06052 R6 2.06052 0.00000 0.00000 0.00001 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85338 0.00000 0.00001 0.00000 0.00001 2.85339 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85342 -0.00001 -0.00001 0.00000 -0.00001 2.85341 R13 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.06053 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.85339 0.00000 0.00000 0.00001 0.00001 2.85340 A1 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A2 1.92043 0.00000 0.00001 -0.00001 0.00000 1.92043 A3 1.90073 0.00000 0.00000 0.00000 -0.00001 1.90072 A4 1.92042 0.00000 -0.00001 0.00002 0.00001 1.92043 A5 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A6 1.90075 0.00000 0.00000 0.00000 -0.00001 1.90075 A7 1.92043 0.00000 0.00000 0.00000 0.00000 1.92042 A8 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A9 1.90075 -0.00001 -0.00001 0.00001 -0.00001 1.90074 A10 1.92041 0.00000 0.00001 -0.00001 0.00000 1.92042 A11 1.90073 0.00000 0.00000 0.00002 0.00001 1.90074 A12 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A13 1.92043 0.00000 -0.00001 0.00001 0.00000 1.92043 A14 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A15 1.90074 0.00000 0.00001 -0.00001 -0.00001 1.90073 A16 1.92041 0.00000 0.00001 0.00000 0.00001 1.92042 A17 1.90075 0.00000 0.00000 0.00001 0.00001 1.90075 A18 1.90075 0.00000 -0.00001 0.00000 -0.00001 1.90074 A19 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A20 1.92041 0.00000 0.00001 0.00001 0.00001 1.92042 A21 1.90073 0.00000 0.00002 -0.00002 0.00000 1.90073 A22 1.92044 0.00000 0.00000 0.00000 0.00000 1.92044 A23 1.90076 -0.00001 -0.00002 0.00000 -0.00002 1.90074 A24 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A25 1.91064 0.00000 -0.00001 0.00000 -0.00001 1.91063 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A27 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91063 A28 1.91062 0.00000 0.00001 0.00001 0.00002 1.91064 A29 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A30 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 D1 -1.04702 0.00000 -0.00005 0.00000 -0.00005 -1.04707 D2 -3.14140 0.00000 -0.00005 -0.00001 -0.00006 -3.14147 D3 1.04740 0.00000 -0.00006 -0.00001 -0.00007 1.04733 D4 1.04736 0.00000 -0.00004 0.00000 -0.00005 1.04731 D5 -1.04702 0.00000 -0.00005 -0.00002 -0.00007 -1.04709 D6 -3.14141 0.00000 -0.00005 -0.00002 -0.00007 -3.14148 D7 -3.14143 0.00000 -0.00005 0.00001 -0.00004 -3.14147 D8 1.04737 0.00000 -0.00006 0.00000 -0.00006 1.04731 D9 -1.04701 0.00000 -0.00006 0.00000 -0.00006 -1.04707 D10 1.04721 0.00000 -0.00001 0.00004 0.00004 1.04725 D11 -3.14158 0.00000 0.00000 0.00005 0.00004 -3.14154 D12 -1.04721 0.00000 0.00000 0.00006 0.00007 -1.04714 D13 -3.14157 0.00000 -0.00002 0.00005 0.00003 -3.14154 D14 -1.04718 0.00000 -0.00001 0.00006 0.00004 -1.04714 D15 1.04719 0.00000 -0.00001 0.00007 0.00006 1.04726 D16 -1.04719 0.00000 0.00000 0.00005 0.00004 -1.04715 D17 1.04720 0.00000 0.00000 0.00005 0.00005 1.04725 D18 3.14157 0.00000 0.00000 0.00007 0.00007 -3.14154 D19 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14156 D20 1.04720 0.00000 0.00000 -0.00004 -0.00004 1.04716 D21 -1.04719 0.00000 0.00000 -0.00005 -0.00005 -1.04724 D22 -1.04718 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D23 -3.14158 0.00000 0.00000 -0.00003 -0.00004 3.14157 D24 1.04722 0.00000 0.00000 -0.00005 -0.00005 1.04717 D25 1.04720 0.00000 0.00000 -0.00003 -0.00002 1.04718 D26 -1.04719 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D27 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D28 -1.04707 0.00000 -0.00001 0.00001 0.00000 -1.04708 D29 1.04735 0.00000 -0.00002 -0.00001 -0.00003 1.04732 D30 -3.14147 0.00000 -0.00002 0.00001 0.00000 -3.14147 D31 1.04732 0.00000 -0.00001 0.00001 -0.00001 1.04731 D32 -3.14144 0.00000 -0.00003 -0.00001 -0.00003 -3.14148 D33 -1.04707 0.00000 -0.00002 0.00001 -0.00001 -1.04708 D34 -3.14144 0.00000 -0.00003 0.00001 -0.00002 -3.14146 D35 -1.04702 0.00000 -0.00004 0.00000 -0.00004 -1.04706 D36 1.04735 0.00000 -0.00004 0.00002 -0.00002 1.04734 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-6.214038D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010274 -0.823854 -1.265374 2 1 0 0.733330 -1.616418 -1.176931 3 1 0 -1.002658 -1.255841 -1.397617 4 1 0 0.231298 -0.177553 -2.109687 5 6 0 -0.333114 -0.883358 1.178416 6 1 0 0.413051 -1.675369 1.248309 7 1 0 -0.323208 -0.279681 2.086386 8 1 0 -1.322998 -1.315025 1.027681 9 6 0 -1.026224 1.102271 -0.108740 10 1 0 -1.011025 1.690864 0.809003 11 1 0 -0.777071 1.734028 -0.961815 12 1 0 -2.010874 0.655593 -0.249716 13 6 0 1.369579 0.604892 0.195639 14 1 0 2.102821 -0.198434 0.272816 15 1 0 1.600522 1.240492 -0.659703 16 1 0 1.366678 1.197167 1.111133 17 7 0 -0.000010 -0.000015 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090379 0.000000 3 H 1.090379 1.786721 0.000000 4 H 1.090379 1.786730 1.786728 0.000000 5 C 2.465741 2.687441 2.687560 3.410036 0.000000 6 H 2.687543 2.447007 3.030043 3.681389 1.090381 7 H 3.410037 3.681355 3.681415 4.233785 1.090382 8 H 2.687489 3.029791 2.447077 3.681407 1.090379 9 C 2.465749 3.410034 2.687462 2.687582 2.465744 10 H 3.410037 4.233771 3.681346 3.681453 2.687498 11 H 2.687543 3.681450 3.029873 2.447153 3.410043 12 H 2.687514 3.681361 2.446989 3.030010 2.687528 13 C 2.465740 2.687560 3.410030 2.687458 2.465746 14 H 2.687443 2.447029 3.681366 3.029745 2.687567 15 H 2.687569 3.030095 3.681405 2.447054 3.410039 16 H 3.410031 3.681389 4.233772 3.681389 2.687453 17 N 1.509955 2.129715 2.129719 2.129732 1.509948 6 7 8 9 10 6 H 0.000000 7 H 1.786727 0.000000 8 H 1.786727 1.786721 0.000000 9 C 3.410041 2.687490 2.687536 0.000000 10 H 3.681373 2.447008 3.029936 1.090378 0.000000 11 H 4.233795 3.681378 3.681419 1.090380 1.786727 12 H 3.681423 3.029905 2.447090 1.090382 1.786720 13 C 2.687499 2.687550 3.410036 2.465746 2.687531 14 H 2.447089 3.030059 3.681418 3.410035 3.681437 15 H 3.681418 3.681395 4.233781 2.687463 3.029870 16 H 3.029799 2.447022 3.681362 2.687578 2.447139 17 N 2.129726 2.129723 2.129718 1.509957 2.129724 11 12 13 14 15 11 H 0.000000 12 H 1.786722 0.000000 13 C 2.687518 3.410041 0.000000 14 H 3.681372 4.233780 1.090382 0.000000 15 H 2.446998 3.681356 1.090382 1.786730 0.000000 16 H 3.030015 3.681450 1.090379 1.786724 1.786735 17 N 2.129740 2.129730 1.509956 2.129719 2.129731 16 17 16 H 0.000000 17 N 2.129723 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 -0.771926 0.032355 1.297321 2 1 0 -1.764666 -0.385728 1.128208 3 1 0 -0.238513 -0.560803 2.040665 4 1 0 -0.854395 1.066286 1.633643 5 6 0 0.121733 -1.427185 -0.477783 6 1 0 -0.877827 -1.834074 -0.633511 7 1 0 0.680212 -1.439822 -1.414198 8 1 0 0.648268 -2.009381 0.279010 9 6 0 1.378162 0.576465 0.219832 10 1 0 1.927074 0.548619 -0.721892 11 1 0 1.279522 1.606271 0.564358 12 1 0 1.895212 -0.020896 0.971331 13 6 0 -0.727971 0.818373 -1.039369 14 1 0 -1.721140 0.394519 -1.190687 15 1 0 -0.810558 1.846365 -0.685329 16 1 0 -0.163174 0.788613 -1.971595 17 7 0 0.000001 -0.000003 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141437 4.6141331 4.6141191 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 213.0191893777 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=75478196. SCF Done: E(RB3LYP) = -214.183012293 A.U. after 12 cycles Convg = 0.1250D-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 0.000001063 -0.000001703 0.000007286 2 1 0.000002248 0.000000845 -0.000008859 3 1 0.000001556 0.000001040 -0.000001451 4 1 -0.000000131 -0.000002396 -0.000000898 5 6 -0.000002141 0.000001133 0.000003282 6 1 0.000000064 -0.000001168 0.000002850 7 1 0.000003464 -0.000002541 -0.000000341 8 1 -0.000001671 -0.000001038 0.000000559 9 6 -0.000001262 -0.000008329 -0.000001254 10 1 0.000002728 0.000000946 0.000000380 11 1 -0.000000866 0.000000196 0.000001525 12 1 0.000000813 -0.000001230 0.000000463 13 6 0.000000802 -0.000001587 0.000004588 14 1 -0.000000829 0.000000256 -0.000001865 15 1 0.000001794 -0.000000883 0.000001650 16 1 0.000000266 0.000001376 -0.000000102 17 7 -0.000007896 0.000015083 -0.000007814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015083 RMS 0.000003643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010263 RMS 0.000002433 Search for a local minimum. Step number 14 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= 1.58D-06 DEPred=-6.21D-10 R=-2.55D+03 Trust test=-2.55D+03 RLast= 2.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00113 0.00384 0.00720 0.00792 0.02780 Eigenvalues --- 0.04174 0.05173 0.05688 0.05816 0.05891 Eigenvalues --- 0.06147 0.06303 0.06961 0.07017 0.08376 Eigenvalues --- 0.12928 0.13301 0.14996 0.15753 0.15906 Eigenvalues --- 0.15976 0.16006 0.17499 0.18184 0.20495 Eigenvalues --- 0.23332 0.24641 0.29632 0.31139 0.32145 Eigenvalues --- 0.33439 0.33980 0.34205 0.34392 0.34703 Eigenvalues --- 0.34713 0.34770 0.35385 0.37009 0.38341 Eigenvalues --- 0.41462 0.42411 0.58347 0.77036 0.95821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.78938483D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.65524 0.02974 0.01941 0.35298 -0.05737 Iteration 1 RMS(Cart)= 0.00002982 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R2 2.06052 0.00000 0.00000 0.00000 0.00000 2.06051 R3 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R4 2.85340 0.00000 0.00000 0.00002 0.00002 2.85342 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.06052 0.00000 0.00000 0.00000 0.00000 2.06053 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85339 0.00001 0.00000 0.00001 0.00001 2.85340 R9 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R10 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85341 -0.00001 0.00000 -0.00001 -0.00001 2.85340 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06052 0.00000 0.00000 -0.00001 0.00000 2.06051 R16 2.85340 0.00000 0.00000 0.00003 0.00002 2.85343 A1 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A2 1.92043 -0.00001 0.00000 -0.00001 -0.00001 1.92042 A3 1.90072 0.00001 0.00000 0.00000 0.00000 1.90073 A4 1.92043 0.00000 -0.00001 0.00003 0.00002 1.92045 A5 1.90073 0.00000 0.00000 -0.00002 -0.00001 1.90072 A6 1.90075 0.00000 0.00000 0.00000 0.00000 1.90075 A7 1.92042 0.00000 0.00000 -0.00001 -0.00001 1.92041 A8 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A9 1.90074 0.00000 0.00000 0.00002 0.00001 1.90076 A10 1.92042 0.00000 0.00000 -0.00001 -0.00001 1.92041 A11 1.90074 0.00000 0.00000 0.00002 0.00002 1.90076 A12 1.90073 0.00000 0.00000 -0.00001 -0.00001 1.90073 A13 1.92043 0.00000 0.00000 0.00001 0.00001 1.92044 A14 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A15 1.90073 0.00000 0.00000 -0.00003 -0.00003 1.90070 A16 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A17 1.90075 0.00000 0.00000 0.00002 0.00001 1.90077 A18 1.90074 0.00000 0.00000 0.00000 0.00001 1.90074 A19 1.92043 0.00000 0.00000 0.00001 0.00000 1.92043 A20 1.92042 0.00000 0.00000 0.00002 0.00002 1.92044 A21 1.90073 0.00000 0.00001 -0.00004 -0.00003 1.90070 A22 1.92044 0.00000 0.00000 0.00000 0.00000 1.92044 A23 1.90074 0.00000 0.00000 0.00001 0.00001 1.90075 A24 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A25 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A26 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A27 1.91063 0.00000 0.00001 -0.00004 -0.00003 1.91060 A28 1.91064 0.00000 0.00000 0.00001 0.00001 1.91065 A29 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A30 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 D1 -1.04707 0.00000 0.00000 -0.00002 -0.00002 -1.04709 D2 -3.14147 0.00000 0.00001 -0.00004 -0.00003 -3.14150 D3 1.04733 0.00000 0.00001 -0.00007 -0.00006 1.04727 D4 1.04731 0.00000 0.00001 -0.00003 -0.00003 1.04728 D5 -1.04709 0.00000 0.00002 -0.00005 -0.00004 -1.04713 D6 -3.14148 0.00000 0.00001 -0.00007 -0.00006 -3.14154 D7 -3.14147 0.00000 0.00000 -0.00001 -0.00001 -3.14148 D8 1.04731 0.00000 0.00000 -0.00002 -0.00002 1.04729 D9 -1.04707 0.00000 0.00000 -0.00005 -0.00004 -1.04712 D10 1.04725 0.00000 -0.00001 0.00000 -0.00001 1.04724 D11 -3.14154 0.00000 -0.00002 0.00002 0.00000 -3.14154 D12 -1.04714 0.00000 -0.00002 0.00006 0.00004 -1.04711 D13 -3.14154 0.00000 -0.00002 0.00001 -0.00001 -3.14154 D14 -1.04714 0.00000 -0.00002 0.00003 0.00000 -1.04714 D15 1.04726 0.00000 -0.00003 0.00007 0.00004 1.04730 D16 -1.04715 0.00000 -0.00001 0.00000 -0.00001 -1.04717 D17 1.04725 0.00000 -0.00002 0.00002 0.00000 1.04724 D18 -3.14154 0.00000 -0.00002 0.00006 0.00003 -3.14151 D19 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14158 D20 1.04716 0.00000 0.00003 0.00002 0.00005 1.04721 D21 -1.04724 0.00000 0.00003 0.00000 0.00003 -1.04720 D22 -1.04722 0.00000 0.00002 0.00003 0.00004 -1.04717 D23 3.14157 0.00000 0.00003 0.00002 0.00005 -3.14157 D24 1.04717 0.00000 0.00003 0.00001 0.00003 1.04720 D25 1.04718 0.00000 0.00002 0.00004 0.00006 1.04724 D26 -1.04722 0.00000 0.00002 0.00003 0.00006 -1.04716 D27 3.14157 0.00000 0.00002 0.00002 0.00004 -3.14157 D28 -1.04708 0.00000 -0.00002 0.00002 0.00001 -1.04707 D29 1.04732 0.00000 -0.00001 -0.00002 -0.00003 1.04729 D30 -3.14147 0.00000 -0.00001 0.00001 0.00000 -3.14147 D31 1.04731 0.00000 -0.00001 0.00001 0.00000 1.04731 D32 -3.14148 0.00000 -0.00001 -0.00003 -0.00004 -3.14151 D33 -1.04708 0.00000 -0.00001 0.00000 -0.00001 -1.04709 D34 -3.14146 0.00000 -0.00002 0.00002 0.00000 -3.14146 D35 -1.04706 0.00000 -0.00001 -0.00002 -0.00003 -1.04710 D36 1.04734 0.00000 -0.00002 0.00001 -0.00001 1.04733 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000104 0.000060 NO RMS Displacement 0.000030 0.000040 YES Predicted change in Energy=-4.619355D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010262 -0.823844 -1.265378 2 1 0 0.733369 -1.616375 -1.176938 3 1 0 -1.002632 -1.255865 -1.397599 4 1 0 0.231292 -0.177540 -2.109689 5 6 0 -0.333119 -0.883354 1.178414 6 1 0 0.413052 -1.675362 1.248316 7 1 0 -0.323231 -0.279697 2.086399 8 1 0 -1.322997 -1.315026 1.027666 9 6 0 -1.026242 1.102279 -0.108746 10 1 0 -1.011002 1.690879 0.808987 11 1 0 -0.777126 1.734018 -0.961838 12 1 0 -2.010897 0.655598 -0.249673 13 6 0 1.369591 0.604886 0.195641 14 1 0 2.102790 -0.198479 0.272817 15 1 0 1.600559 1.240469 -0.659707 16 1 0 1.366702 1.197168 1.111127 17 7 0 -0.000023 0.000005 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090374 0.000000 3 H 1.090377 1.786717 0.000000 4 H 1.090375 1.786716 1.786736 0.000000 5 C 2.465745 2.687452 2.687537 3.410037 0.000000 6 H 2.687552 2.447026 3.030017 3.681400 1.090383 7 H 3.410052 3.681369 3.681403 4.233802 1.090383 8 H 2.687487 3.029807 2.447048 3.681397 1.090378 9 C 2.465758 3.410036 2.687479 2.687583 2.465753 10 H 3.410030 4.233752 3.681357 3.681434 2.687503 11 H 2.687540 3.681439 3.029874 2.447146 3.410052 12 H 2.687553 3.681396 2.447043 3.030048 2.687516 13 C 2.465733 2.687518 3.410022 2.687464 2.465749 14 H 2.687400 2.446944 3.681305 3.029732 2.687529 15 H 2.687559 3.030034 3.681409 2.447057 3.410047 16 H 3.410029 3.681355 4.233772 3.681390 2.687469 17 N 1.509965 2.129721 2.129717 2.129737 1.509952 6 7 8 9 10 6 H 0.000000 7 H 1.786722 0.000000 8 H 1.786727 1.786716 0.000000 9 C 3.410055 2.687516 2.687538 0.000000 10 H 3.681374 2.447034 3.029954 1.090374 0.000000 11 H 4.233813 3.681415 3.681408 1.090375 1.786723 12 H 3.681423 3.029889 2.447072 1.090380 1.786717 13 C 2.687493 2.687582 3.410038 2.465780 2.687526 14 H 2.447038 3.030058 3.681371 3.410045 3.681420 15 H 3.681412 3.681436 4.233788 2.687516 3.029882 16 H 3.029802 2.447072 3.681381 2.687616 2.447145 17 N 2.129742 2.129740 2.129714 1.509953 2.129696 11 12 13 14 15 11 H 0.000000 12 H 1.786717 0.000000 13 C 2.687581 3.410070 0.000000 14 H 3.681417 4.233777 1.090381 0.000000 15 H 2.447092 3.681415 1.090382 1.786731 0.000000 16 H 3.030081 3.681474 1.090377 1.786734 1.786734 17 N 2.129742 2.129729 1.509968 2.129707 2.129746 16 17 16 H 0.000000 17 N 2.129732 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 -0.511764 0.595091 1.289930 2 1 0 -1.470978 0.137608 1.533925 3 1 0 0.209982 0.394602 2.082274 4 1 0 -0.633503 1.670704 1.158952 5 6 0 0.173217 -1.490631 0.167229 6 1 0 -0.791248 -1.932247 0.419651 7 1 0 0.542798 -1.910564 -0.768722 8 1 0 0.889692 -1.675361 0.968143 9 6 0 1.329189 0.625014 -0.350180 10 1 0 1.689913 0.189056 -1.282239 11 1 0 1.193634 1.700421 -0.468688 12 1 0 2.036956 0.424216 0.454603 13 6 0 -0.990654 0.270538 -1.106979 14 1 0 -1.946296 -0.184328 -0.844723 15 1 0 -1.108600 1.348631 -1.219838 16 1 0 -0.612396 -0.162829 -2.033281 17 7 0 0.000017 0.000002 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141605 4.6140992 4.6140619 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 213.0187682521 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=75478196. SCF Done: E(RB3LYP) = -214.183013025 A.U. after 10 cycles Convg = 0.7675D-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 -0.000005861 0.000007953 0.000012199 2 1 0.000003022 -0.000004891 0.000000391 3 1 -0.000001382 -0.000000278 -0.000004856 4 1 -0.000003525 0.000003513 -0.000000625 5 6 -0.000002437 0.000002549 0.000003165 6 1 0.000001399 -0.000000775 -0.000002108 7 1 0.000000902 0.000000854 -0.000001639 8 1 -0.000001051 -0.000001772 -0.000000461 9 6 0.000002207 -0.000008425 0.000007119 10 1 -0.000004645 0.000007690 0.000002583 11 1 0.000001982 0.000006425 -0.000002358 12 1 -0.000001758 0.000000418 0.000000694 13 6 -0.000011421 -0.000001579 -0.000000573 14 1 0.000000121 0.000006677 -0.000000508 15 1 0.000001316 -0.000002758 0.000002499 16 1 0.000002808 -0.000000013 0.000002822 17 7 0.000018324 -0.000015589 -0.000018345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018345 RMS 0.000005877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010654 RMS 0.000002968 Search for a local minimum. Step number 15 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.32D-07 DEPred=-4.62D-10 R= 1.59D+03 Trust test= 1.59D+03 RLast= 2.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00444 0.00676 0.00868 0.04154 Eigenvalues --- 0.04664 0.05521 0.05749 0.05889 0.06094 Eigenvalues --- 0.06162 0.06489 0.06948 0.07710 0.08418 Eigenvalues --- 0.13579 0.14571 0.15495 0.15730 0.15984 Eigenvalues --- 0.16074 0.16208 0.17669 0.19281 0.21433 Eigenvalues --- 0.23965 0.24720 0.29554 0.30417 0.32314 Eigenvalues --- 0.33192 0.34277 0.34324 0.34600 0.34722 Eigenvalues --- 0.34743 0.35070 0.35554 0.36498 0.38510 Eigenvalues --- 0.41180 0.46257 0.57365 0.60068 0.68966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.24747830D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.23702 0.17309 0.23886 0.16472 0.18630 Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06051 0.00001 0.00001 0.00000 0.00001 2.06052 R2 2.06051 0.00000 0.00000 0.00000 0.00000 2.06052 R3 2.06051 0.00000 0.00001 0.00000 0.00001 2.06052 R4 2.85342 -0.00001 -0.00002 0.00000 -0.00002 2.85340 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.06053 0.00000 -0.00001 0.00000 0.00000 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85340 0.00000 -0.00001 0.00001 0.00000 2.85340 R9 2.06051 0.00001 0.00001 0.00000 0.00001 2.06052 R10 2.06051 0.00001 0.00001 0.00000 0.00001 2.06052 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85340 0.00001 0.00001 0.00000 0.00000 2.85340 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06051 0.00000 0.00000 0.00000 0.00001 2.06052 R16 2.85343 -0.00001 -0.00002 0.00000 -0.00002 2.85340 A1 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A2 1.92042 0.00000 0.00001 -0.00001 0.00001 1.92043 A3 1.90073 0.00000 0.00000 0.00001 0.00001 1.90074 A4 1.92045 0.00000 -0.00003 0.00000 -0.00003 1.92042 A5 1.90072 0.00001 0.00001 0.00001 0.00002 1.90073 A6 1.90075 0.00000 0.00000 -0.00001 -0.00001 1.90074 A7 1.92041 0.00000 0.00001 0.00000 0.00001 1.92042 A8 1.92043 0.00000 0.00000 0.00000 0.00000 1.92043 A9 1.90076 0.00000 -0.00001 0.00000 -0.00001 1.90075 A10 1.92041 0.00000 0.00001 0.00000 0.00001 1.92042 A11 1.90076 0.00000 -0.00002 0.00000 -0.00002 1.90074 A12 1.90073 0.00000 0.00001 0.00000 0.00001 1.90074 A13 1.92044 -0.00001 -0.00001 0.00000 -0.00001 1.92042 A14 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A15 1.90070 0.00001 0.00003 0.00000 0.00003 1.90074 A16 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A17 1.90077 0.00000 -0.00002 0.00000 -0.00002 1.90075 A18 1.90074 0.00000 0.00000 0.00000 0.00000 1.90074 A19 1.92043 0.00000 -0.00001 0.00000 -0.00001 1.92042 A20 1.92044 0.00000 -0.00002 0.00000 -0.00002 1.92042 A21 1.90070 0.00001 0.00003 0.00000 0.00003 1.90073 A22 1.92044 0.00000 0.00000 0.00000 0.00000 1.92043 A23 1.90075 0.00000 0.00000 0.00000 0.00000 1.90075 A24 1.90073 0.00000 0.00000 0.00000 0.00000 1.90074 A25 1.91063 0.00000 0.00001 0.00000 0.00001 1.91064 A26 1.91064 0.00000 0.00000 0.00000 -0.00001 1.91063 A27 1.91060 0.00000 0.00003 0.00000 0.00004 1.91063 A28 1.91065 0.00000 -0.00001 0.00000 -0.00002 1.91063 A29 1.91063 0.00000 0.00001 0.00000 0.00000 1.91063 A30 1.91066 0.00000 -0.00003 0.00000 -0.00003 1.91063 D1 -1.04709 0.00000 0.00001 0.00001 0.00002 -1.04707 D2 -3.14150 0.00000 0.00003 0.00001 0.00004 -3.14146 D3 1.04727 0.00000 0.00005 0.00001 0.00006 1.04733 D4 1.04728 0.00000 0.00002 0.00002 0.00004 1.04733 D5 -1.04713 0.00000 0.00004 0.00002 0.00006 -1.04707 D6 -3.14154 0.00000 0.00006 0.00002 0.00008 -3.14146 D7 -3.14148 0.00000 0.00000 0.00002 0.00001 -3.14147 D8 1.04729 0.00000 0.00001 0.00002 0.00003 1.04732 D9 -1.04712 0.00000 0.00003 0.00002 0.00005 -1.04707 D10 1.04724 0.00000 -0.00002 0.00001 -0.00001 1.04723 D11 -3.14154 0.00000 -0.00003 0.00001 -0.00002 -3.14156 D12 -1.04711 0.00000 -0.00007 0.00000 -0.00006 -1.04717 D13 -3.14154 0.00000 -0.00003 0.00001 -0.00002 -3.14156 D14 -1.04714 0.00000 -0.00003 0.00001 -0.00003 -1.04717 D15 1.04730 0.00000 -0.00008 0.00000 -0.00007 1.04723 D16 -1.04717 0.00000 -0.00002 0.00001 -0.00001 -1.04717 D17 1.04724 0.00000 -0.00003 0.00001 -0.00002 1.04722 D18 -3.14151 0.00000 -0.00007 0.00001 -0.00006 -3.14157 D19 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D20 1.04721 0.00000 -0.00001 -0.00001 -0.00002 1.04719 D21 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D22 -1.04717 0.00000 -0.00002 -0.00001 -0.00003 -1.04720 D23 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D24 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04720 D25 1.04724 0.00000 -0.00003 -0.00001 -0.00004 1.04720 D26 -1.04716 0.00000 -0.00003 -0.00001 -0.00004 -1.04720 D27 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D28 -1.04707 0.00000 -0.00002 0.00002 0.00001 -1.04706 D29 1.04729 0.00000 0.00002 0.00003 0.00005 1.04734 D30 -3.14147 0.00000 -0.00001 0.00002 0.00001 -3.14146 D31 1.04731 0.00000 -0.00001 0.00002 0.00001 1.04732 D32 -3.14151 0.00000 0.00003 0.00002 0.00005 -3.14146 D33 -1.04709 0.00000 0.00000 0.00002 0.00002 -1.04707 D34 -3.14146 0.00000 -0.00001 0.00002 0.00001 -3.14145 D35 -1.04710 0.00000 0.00002 0.00003 0.00005 -1.04705 D36 1.04733 0.00000 -0.00001 0.00002 0.00001 1.04734 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000102 0.000060 NO RMS Displacement 0.000034 0.000040 YES Predicted change in Energy=-1.137585D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010272 -0.823858 -1.265378 2 1 0 0.733328 -1.616429 -1.176946 3 1 0 -1.002659 -1.255832 -1.397634 4 1 0 0.231306 -0.177553 -2.109686 5 6 0 -0.333114 -0.883356 1.178419 6 1 0 0.413039 -1.675380 1.248305 7 1 0 -0.323182 -0.279680 2.086389 8 1 0 -1.323008 -1.315007 1.027697 9 6 0 -1.026226 1.102265 -0.108744 10 1 0 -1.011014 1.690877 0.808988 11 1 0 -0.777084 1.734010 -0.961830 12 1 0 -2.010878 0.655585 -0.249698 13 6 0 1.369576 0.604895 0.195647 14 1 0 2.102823 -0.198425 0.272813 15 1 0 1.600524 1.240504 -0.659685 16 1 0 1.366672 1.197161 1.111147 17 7 0 -0.000009 -0.000015 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.090379 1.786724 0.000000 4 H 1.090379 1.786727 1.786722 0.000000 5 C 2.465748 2.687460 2.687579 3.410039 0.000000 6 H 2.687542 2.447019 3.030052 3.681388 1.090381 7 H 3.410042 3.681367 3.681438 4.233785 1.090382 8 H 2.687507 3.029821 2.447112 3.681422 1.090380 9 C 2.465748 3.410041 2.687455 2.687581 2.465742 10 H 3.410039 4.233784 3.681351 3.681446 2.687508 11 H 2.687533 3.681448 3.029846 2.447141 3.410041 12 H 2.687524 3.681372 2.446994 3.030028 2.687517 13 C 2.465747 2.687583 3.410037 2.687461 2.465743 14 H 2.687446 2.447049 3.681375 3.029738 2.687572 15 H 2.687586 3.030125 3.681416 2.447069 3.410039 16 H 3.410039 3.681410 4.233779 3.681394 2.687443 17 N 1.509956 2.129729 2.129724 2.129728 1.509952 6 7 8 9 10 6 H 0.000000 7 H 1.786725 0.000000 8 H 1.786728 1.786724 0.000000 9 C 3.410041 2.687499 2.687523 0.000000 10 H 3.681387 2.447031 3.029936 1.090379 0.000000 11 H 4.233796 3.681388 3.681407 1.090381 1.786723 12 H 3.681411 3.029908 2.447067 1.090381 1.786721 13 C 2.687510 2.687529 3.410035 2.465745 2.687518 14 H 2.447110 3.030043 3.681429 3.410033 3.681429 15 H 3.681430 3.681376 4.233785 2.687463 3.029845 16 H 3.029806 2.446992 3.681349 2.687582 2.447130 17 N 2.129732 2.129726 2.129722 1.509955 2.129725 11 12 13 14 15 11 H 0.000000 12 H 1.786724 0.000000 13 C 2.687527 3.410040 0.000000 14 H 3.681373 4.233779 1.090380 0.000000 15 H 2.447010 3.681364 1.090380 1.786722 0.000000 16 H 3.030038 3.681447 1.090379 1.786724 1.786732 17 N 2.129737 2.129729 1.509955 2.129719 2.129732 16 17 16 H 0.000000 17 N 2.129725 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 -1.370419 0.489877 0.402425 2 1 0 -1.933609 -0.343145 0.824111 3 1 0 -1.259007 1.279757 1.145797 4 1 0 -1.880504 0.876859 -0.480176 5 6 0 0.718203 -0.539335 1.213778 6 1 0 0.139160 -1.364611 1.629181 7 1 0 1.705801 -0.890194 0.912977 8 1 0 0.813757 0.258250 1.951109 9 6 0 0.791621 1.144519 -0.585979 10 1 0 1.778651 0.780871 -0.873135 11 1 0 0.265211 1.526666 -1.461071 12 1 0 0.886643 1.929350 0.164983 13 6 0 -0.139408 -1.095062 -1.030227 14 1 0 -0.712094 -1.916040 -0.597845 15 1 0 -0.658658 -0.695922 -1.902004 16 1 0 0.854673 -1.441836 -1.313913 17 7 0 -0.000001 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141333 4.6141250 4.6141178 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 213.0190620821 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=75478196. SCF Done: E(RB3LYP) = -214.183015504 A.U. after 11 cycles Convg = 0.5868D-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 -0.000001974 -0.000000186 0.000001836 2 1 0.000002772 -0.000001566 -0.000002003 3 1 -0.000000693 -0.000001075 -0.000000787 4 1 0.000001445 0.000001609 0.000002786 5 6 0.000000837 -0.000005132 0.000006174 6 1 -0.000000087 0.000006450 -0.000003658 7 1 -0.000002369 0.000002667 -0.000004421 8 1 0.000001347 -0.000001692 0.000001685 9 6 -0.000000984 0.000006537 -0.000004928 10 1 0.000000632 0.000001067 0.000001027 11 1 0.000002754 -0.000005372 0.000001832 12 1 0.000000808 -0.000002990 0.000001937 13 6 0.000002573 -0.000001389 -0.000000471 14 1 0.000001298 0.000000104 0.000003858 15 1 -0.000000442 -0.000000273 -0.000006207 16 1 -0.000001024 0.000001296 0.000002847 17 7 -0.000006893 -0.000000055 -0.000001505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006893 RMS 0.000002952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008013 RMS 0.000002456 Search for a local minimum. Step number 16 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.48D-06 DEPred=-1.14D-09 R= 2.18D+03 SS= 1.41D+00 RLast= 2.42D-04 DXNew= 8.4090D-02 7.2736D-04 Trust test= 2.18D+03 RLast= 2.42D-04 DXMaxT set to 5.00D-02 ITU= 1 0 -1 -1 -1 1 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00083 0.00198 0.00801 0.01513 0.02284 Eigenvalues --- 0.03889 0.05168 0.05750 0.05823 0.06137 Eigenvalues --- 0.06265 0.06605 0.06738 0.07601 0.08650 Eigenvalues --- 0.13133 0.14266 0.15404 0.15706 0.15983 Eigenvalues --- 0.16078 0.16878 0.17825 0.20540 0.22426 Eigenvalues --- 0.25070 0.27665 0.28733 0.31269 0.32806 Eigenvalues --- 0.33653 0.34440 0.34563 0.34675 0.34709 Eigenvalues --- 0.34792 0.35773 0.36880 0.38248 0.44421 Eigenvalues --- 0.51908 0.53755 0.70976 0.80076 1.21590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.10520017D-09. DidBck=T Rises=F RFO-DIIS coefs: -0.21121 0.23714 0.05114 0.29269 0.63024 Iteration 1 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R2 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.85340 0.00000 -0.00001 0.00001 0.00000 2.85341 R5 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R6 2.06052 0.00000 0.00000 0.00001 0.00000 2.06053 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85340 0.00000 -0.00001 0.00001 0.00000 2.85339 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85340 0.00000 0.00000 0.00000 0.00000 2.85340 R13 2.06052 0.00000 0.00000 -0.00001 0.00000 2.06052 R14 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R15 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R16 2.85340 0.00000 0.00000 0.00000 0.00000 2.85340 A1 1.92042 0.00000 0.00000 0.00001 0.00000 1.92043 A2 1.92043 0.00000 0.00001 -0.00001 0.00000 1.92043 A3 1.90074 0.00000 -0.00001 0.00001 0.00000 1.90074 A4 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A5 1.90073 0.00000 -0.00001 0.00001 0.00000 1.90074 A6 1.90074 -0.00001 0.00001 -0.00002 0.00000 1.90074 A7 1.92042 0.00001 0.00001 -0.00001 0.00000 1.92042 A8 1.92043 0.00000 0.00000 -0.00001 0.00000 1.92042 A9 1.90075 -0.00001 0.00000 0.00000 0.00000 1.90075 A10 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A11 1.90074 0.00000 -0.00001 0.00001 0.00000 1.90074 A12 1.90074 0.00001 0.00000 0.00000 0.00000 1.90074 A13 1.92042 0.00000 0.00000 -0.00001 -0.00001 1.92041 A14 1.92042 0.00000 0.00000 -0.00001 0.00000 1.92041 A15 1.90074 0.00000 0.00000 0.00000 0.00000 1.90074 A16 1.92042 0.00000 0.00000 0.00000 0.00000 1.92041 A17 1.90075 -0.00001 0.00000 0.00001 0.00001 1.90076 A18 1.90074 0.00000 0.00000 0.00001 0.00001 1.90075 A19 1.92042 0.00000 0.00000 -0.00001 -0.00001 1.92041 A20 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A21 1.90073 0.00000 0.00001 -0.00001 0.00000 1.90073 A22 1.92043 0.00000 0.00000 0.00000 0.00000 1.92044 A23 1.90075 0.00000 0.00000 0.00001 0.00001 1.90075 A24 1.90074 0.00000 -0.00001 0.00001 0.00000 1.90074 A25 1.91064 0.00000 -0.00001 0.00002 0.00001 1.91065 A26 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A27 1.91063 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A29 1.91063 0.00000 0.00001 -0.00001 -0.00001 1.91063 A30 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 D1 -1.04707 0.00000 0.00000 -0.00001 -0.00001 -1.04708 D2 -3.14146 0.00000 0.00001 -0.00003 -0.00002 -3.14148 D3 1.04733 0.00000 0.00001 -0.00002 -0.00001 1.04732 D4 1.04733 0.00000 -0.00001 0.00001 0.00000 1.04732 D5 -1.04707 0.00000 -0.00001 -0.00001 -0.00001 -1.04708 D6 -3.14146 0.00000 -0.00001 0.00000 0.00000 -3.14147 D7 -3.14147 0.00000 -0.00001 0.00000 -0.00001 -3.14148 D8 1.04732 0.00000 0.00000 -0.00001 -0.00002 1.04730 D9 -1.04707 0.00000 0.00000 -0.00001 -0.00001 -1.04708 D10 1.04723 0.00000 -0.00001 0.00004 0.00002 1.04725 D11 -3.14156 0.00000 -0.00002 0.00005 0.00003 -3.14153 D12 -1.04717 0.00000 -0.00002 0.00004 0.00002 -1.04715 D13 -3.14156 0.00000 -0.00001 0.00003 0.00002 -3.14154 D14 -1.04717 0.00000 -0.00002 0.00005 0.00003 -1.04714 D15 1.04723 0.00000 -0.00002 0.00003 0.00001 1.04724 D16 -1.04717 0.00000 -0.00002 0.00004 0.00002 -1.04715 D17 1.04722 0.00000 -0.00002 0.00005 0.00003 1.04726 D18 -3.14157 0.00000 -0.00002 0.00004 0.00002 -3.14155 D19 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D20 1.04719 0.00000 0.00002 -0.00003 -0.00001 1.04718 D21 -1.04720 0.00000 0.00001 -0.00001 0.00000 -1.04720 D22 -1.04720 0.00000 0.00001 -0.00001 0.00000 -1.04720 D23 3.14159 0.00000 0.00002 -0.00003 -0.00001 3.14158 D24 1.04720 0.00000 0.00002 -0.00001 0.00000 1.04720 D25 1.04720 0.00000 0.00001 0.00000 0.00001 1.04721 D26 -1.04720 0.00000 0.00002 -0.00002 -0.00001 -1.04721 D27 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D28 -1.04706 0.00000 -0.00002 0.00001 -0.00002 -1.04708 D29 1.04734 0.00000 -0.00002 0.00002 -0.00001 1.04733 D30 -3.14146 0.00000 -0.00002 0.00001 -0.00001 -3.14147 D31 1.04732 0.00000 -0.00002 -0.00001 -0.00002 1.04730 D32 -3.14146 0.00000 -0.00002 0.00000 -0.00001 -3.14148 D33 -1.04707 0.00000 -0.00002 0.00000 -0.00002 -1.04709 D34 -3.14145 0.00000 -0.00002 0.00001 -0.00001 -3.14146 D35 -1.04705 0.00000 -0.00002 0.00002 0.00000 -1.04705 D36 1.04734 0.00000 -0.00002 0.00001 -0.00001 1.04733 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000042 0.000060 YES RMS Displacement 0.000013 0.000040 YES Predicted change in Energy=-3.228870D-10 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) 1.51 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0904 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0904 -DE/DX = 0.0 ! ! R8 R(5,17) 1.51 -DE/DX = 0.0 ! ! 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) 1.51 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0322 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0324 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.9043 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.032 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.904 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.9044 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0319 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0323 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.9048 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0319 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.9043 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.9041 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.032 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0318 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.9042 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0319 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.905 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.9044 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0319 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0321 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.9037 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.0328 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.9047 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.9041 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4714 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4713 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4712 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4711 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4712 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4711 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -59.9924 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9924 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 60.0076 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 60.0075 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9926 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -179.9925 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -179.9928 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0072 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -59.9928 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.0017 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -179.9982 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -59.9984 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -179.9983 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -59.9982 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 60.0016 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -59.9987 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 60.0015 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -179.9988 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -180.0003 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.9995 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0003 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -60.0001 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.9997 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9999 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.0001 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.0001 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.9999 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9923 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 60.0079 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) -179.9923 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 60.0073 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -179.9925 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9927 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -179.9917 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) -59.9915 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0082 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010272 -0.823858 -1.265378 2 1 0 0.733328 -1.616429 -1.176946 3 1 0 -1.002659 -1.255832 -1.397634 4 1 0 0.231306 -0.177553 -2.109686 5 6 0 -0.333114 -0.883356 1.178419 6 1 0 0.413039 -1.675380 1.248305 7 1 0 -0.323182 -0.279680 2.086389 8 1 0 -1.323008 -1.315007 1.027697 9 6 0 -1.026226 1.102265 -0.108744 10 1 0 -1.011014 1.690877 0.808988 11 1 0 -0.777084 1.734010 -0.961830 12 1 0 -2.010878 0.655585 -0.249698 13 6 0 1.369576 0.604895 0.195647 14 1 0 2.102823 -0.198425 0.272813 15 1 0 1.600524 1.240504 -0.659685 16 1 0 1.366672 1.197161 1.111147 17 7 0 -0.000009 -0.000015 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.090379 1.786724 0.000000 4 H 1.090379 1.786727 1.786722 0.000000 5 C 2.465748 2.687460 2.687579 3.410039 0.000000 6 H 2.687542 2.447019 3.030052 3.681388 1.090381 7 H 3.410042 3.681367 3.681438 4.233785 1.090382 8 H 2.687507 3.029821 2.447112 3.681422 1.090380 9 C 2.465748 3.410041 2.687455 2.687581 2.465742 10 H 3.410039 4.233784 3.681351 3.681446 2.687508 11 H 2.687533 3.681448 3.029846 2.447141 3.410041 12 H 2.687524 3.681372 2.446994 3.030028 2.687517 13 C 2.465747 2.687583 3.410037 2.687461 2.465743 14 H 2.687446 2.447049 3.681375 3.029738 2.687572 15 H 2.687586 3.030125 3.681416 2.447069 3.410039 16 H 3.410039 3.681410 4.233779 3.681394 2.687443 17 N 1.509956 2.129729 2.129724 2.129728 1.509952 6 7 8 9 10 6 H 0.000000 7 H 1.786725 0.000000 8 H 1.786728 1.786724 0.000000 9 C 3.410041 2.687499 2.687523 0.000000 10 H 3.681387 2.447031 3.029936 1.090379 0.000000 11 H 4.233796 3.681388 3.681407 1.090381 1.786723 12 H 3.681411 3.029908 2.447067 1.090381 1.786721 13 C 2.687510 2.687529 3.410035 2.465745 2.687518 14 H 2.447110 3.030043 3.681429 3.410033 3.681429 15 H 3.681430 3.681376 4.233785 2.687463 3.029845 16 H 3.029806 2.446992 3.681349 2.687582 2.447130 17 N 2.129732 2.129726 2.129722 1.509955 2.129725 11 12 13 14 15 11 H 0.000000 12 H 1.786724 0.000000 13 C 2.687527 3.410040 0.000000 14 H 3.681373 4.233779 1.090380 0.000000 15 H 2.447010 3.681364 1.090380 1.786722 0.000000 16 H 3.030038 3.681447 1.090379 1.786724 1.786732 17 N 2.129737 2.129729 1.509955 2.129719 2.129732 16 17 16 H 0.000000 17 N 2.129725 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 -1.370419 0.489877 0.402425 2 1 0 -1.933609 -0.343145 0.824111 3 1 0 -1.259007 1.279757 1.145797 4 1 0 -1.880504 0.876859 -0.480176 5 6 0 0.718203 -0.539335 1.213778 6 1 0 0.139160 -1.364611 1.629181 7 1 0 1.705801 -0.890194 0.912977 8 1 0 0.813757 0.258250 1.951109 9 6 0 0.791621 1.144519 -0.585979 10 1 0 1.778651 0.780871 -0.873135 11 1 0 0.265211 1.526666 -1.461071 12 1 0 0.886643 1.929350 0.164983 13 6 0 -0.139408 -1.095062 -1.030227 14 1 0 -0.712094 -1.916040 -0.597845 15 1 0 -0.658658 -0.695922 -1.902004 16 1 0 0.854673 -1.441836 -1.313913 17 7 0 -0.000001 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141333 4.6141250 4.6141178 ********************************************************************** 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 -- -14.65041 -10.41537 -10.41537 -10.41537 -10.41536 Alpha occ. eigenvalues -- -1.19765 -0.92693 -0.92692 -0.92692 -0.80906 Alpha occ. eigenvalues -- -0.70044 -0.70044 -0.70044 -0.62386 -0.62386 Alpha occ. eigenvalues -- -0.58172 -0.58172 -0.58172 -0.58080 -0.58080 Alpha occ. eigenvalues -- -0.58080 Alpha virt. eigenvalues -- -0.15689 -0.12653 -0.11213 -0.11213 -0.11213 Alpha virt. eigenvalues -- -0.10193 -0.10193 -0.10193 -0.06994 -0.06994 Alpha virt. eigenvalues -- -0.03657 -0.03657 -0.03657 -0.02705 -0.02705 Alpha virt. eigenvalues -- -0.02705 -0.00320 -0.00320 0.01310 0.01877 Alpha virt. eigenvalues -- 0.01877 0.01877 0.03470 0.03470 0.03470 Alpha virt. eigenvalues -- 0.10461 0.10461 0.10461 0.11594 0.12166 Alpha virt. eigenvalues -- 0.12166 0.12166 0.19640 0.19640 0.19640 Alpha virt. eigenvalues -- 0.35745 0.41817 0.41818 0.45836 0.45836 Alpha virt. eigenvalues -- 0.45836 0.48273 0.54233 0.54233 0.54234 Alpha virt. eigenvalues -- 0.62365 0.62365 0.62366 0.73236 0.73236 Alpha virt. eigenvalues -- 0.73236 0.78401 0.78401 0.79318 0.79318 Alpha virt. eigenvalues -- 0.79318 0.85108 0.85108 0.85108 0.90765 Alpha virt. eigenvalues -- 0.94964 0.94964 0.94964 1.04715 1.04715 Alpha virt. eigenvalues -- 1.06705 1.29180 1.29180 1.29181 1.30375 Alpha virt. eigenvalues -- 1.30375 1.30375 1.65642 1.65642 1.67748 Alpha virt. eigenvalues -- 1.67749 1.67749 1.69408 1.79251 1.79252 Alpha virt. eigenvalues -- 1.79252 1.82279 1.82279 1.82279 1.83521 Alpha virt. eigenvalues -- 1.87446 1.87446 1.87446 1.93508 1.93508 Alpha virt. eigenvalues -- 1.93508 1.95119 1.95119 1.99329 2.17685 Alpha virt. eigenvalues -- 2.17686 2.17686 2.21967 2.21967 2.21967 Alpha virt. eigenvalues -- 2.41598 2.41599 2.47415 2.47415 2.47416 Alpha virt. eigenvalues -- 2.53623 2.53726 2.53726 2.53727 2.67041 Alpha virt. eigenvalues -- 2.67041 2.67041 2.71059 2.71059 2.78117 Alpha virt. eigenvalues -- 2.78117 2.78117 3.08351 3.09743 3.09743 Alpha virt. eigenvalues -- 3.09743 3.21579 3.21579 3.21579 3.25617 Alpha virt. eigenvalues -- 3.25617 3.25617 3.32307 3.32307 3.99712 Alpha virt. eigenvalues -- 4.39654 4.39654 4.39654 4.42843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293711 0.401834 0.401832 0.401832 -0.132877 -0.017314 2 H 0.401834 0.473058 -0.021284 -0.021284 -0.017309 0.001303 3 H 0.401832 -0.021284 0.473058 -0.021284 -0.017313 -0.000333 4 H 0.401832 -0.021284 -0.021284 0.473057 0.017716 0.000093 5 C -0.132877 -0.017309 -0.017313 0.017716 5.293691 0.401834 6 H -0.017314 0.001303 -0.000333 0.000093 0.401834 0.473060 7 H 0.017716 0.000093 0.000093 -0.000160 0.401836 -0.021285 8 H -0.017310 -0.000333 0.001303 0.000093 0.401828 -0.021284 9 C -0.132876 0.017717 -0.017312 -0.017312 -0.132865 0.017715 10 H 0.017716 -0.000160 0.000093 0.000093 -0.017313 0.000093 11 H -0.017309 0.000093 -0.000333 0.001302 0.017715 -0.000160 12 H -0.017314 0.000093 0.001303 -0.000333 -0.017310 0.000093 13 C -0.132878 -0.017316 0.017717 -0.017309 -0.132879 -0.017310 14 H -0.017308 0.001303 0.000093 -0.000334 -0.017315 0.001303 15 H -0.017315 -0.000333 0.000093 0.001303 0.017716 0.000093 16 H 0.017716 0.000093 -0.000160 0.000093 -0.017310 -0.000333 17 N 0.181611 -0.026598 -0.026596 -0.026597 0.181613 -0.026597 7 8 9 10 11 12 1 C 0.017716 -0.017310 -0.132876 0.017716 -0.017309 -0.017314 2 H 0.000093 -0.000333 0.017717 -0.000160 0.000093 0.000093 3 H 0.000093 0.001303 -0.017312 0.000093 -0.000333 0.001303 4 H -0.000160 0.000093 -0.017312 0.000093 0.001302 -0.000333 5 C 0.401836 0.401828 -0.132865 -0.017313 0.017715 -0.017310 6 H -0.021285 -0.021284 0.017715 0.000093 -0.000160 0.000093 7 H 0.473063 -0.021284 -0.017311 0.001303 0.000093 -0.000333 8 H -0.021284 0.473059 -0.017312 -0.000333 0.000093 0.001302 9 C -0.017311 -0.017312 5.293714 0.401830 0.401832 0.401835 10 H 0.001303 -0.000333 0.401830 0.473057 -0.021284 -0.021284 11 H 0.000093 0.000093 0.401832 -0.021284 0.473056 -0.021284 12 H -0.000333 0.001302 0.401835 -0.021284 -0.021284 0.473061 13 C -0.017314 0.017717 -0.132881 -0.017309 -0.017314 0.017715 14 H -0.000333 0.000093 0.017716 0.000093 0.000093 -0.000160 15 H 0.000093 -0.000160 -0.017310 -0.000333 0.001303 0.000093 16 H 0.001303 0.000093 -0.017313 0.001302 -0.000333 0.000093 17 N -0.026600 -0.026595 0.181605 -0.026596 -0.026595 -0.026601 13 14 15 16 17 1 C -0.132878 -0.017308 -0.017315 0.017716 0.181611 2 H -0.017316 0.001303 -0.000333 0.000093 -0.026598 3 H 0.017717 0.000093 0.000093 -0.000160 -0.026596 4 H -0.017309 -0.000334 0.001303 0.000093 -0.026597 5 C -0.132879 -0.017315 0.017716 -0.017310 0.181613 6 H -0.017310 0.001303 0.000093 -0.000333 -0.026597 7 H -0.017314 -0.000333 0.000093 0.001303 -0.026600 8 H 0.017717 0.000093 -0.000160 0.000093 -0.026595 9 C -0.132881 0.017716 -0.017310 -0.017313 0.181605 10 H -0.017309 0.000093 -0.000333 0.001302 -0.026596 11 H -0.017314 0.000093 0.001303 -0.000333 -0.026595 12 H 0.017715 -0.000160 0.000093 0.000093 -0.026601 13 C 5.293726 0.401831 0.401836 0.401832 0.181612 14 H 0.401831 0.473057 -0.021284 -0.021284 -0.026596 15 H 0.401836 -0.021284 0.473058 -0.021283 -0.026600 16 H 0.401832 -0.021284 -0.021283 0.473057 -0.026597 17 N 0.181612 -0.026596 -0.026600 -0.026597 7.175225 Mulliken atomic charges: 1 1 C -0.231467 2 H 0.209031 3 H 0.209031 4 H 0.209032 5 C -0.231456 6 H 0.209030 7 H 0.209028 8 H 0.209031 9 C -0.231472 10 H 0.209033 11 H 0.209031 12 H 0.209030 13 C -0.231474 14 H 0.209032 15 H 0.209031 16 H 0.209031 17 N -0.582501 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.395626 5 C 0.395632 9 C 0.395622 13 C 0.395620 17 N -0.582501 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 447.8558 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0404 YY= -26.0404 ZZ= -26.0405 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7632 YYY= 0.0658 ZZZ= 0.2490 XYY= 0.3348 XXY= 0.5969 XXZ= 0.4441 XZZ= 0.4282 YZZ= -0.6626 YYZ= -0.6932 XYZ= -0.6376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.0602 YYYY= -179.8913 ZZZZ= -179.2659 XXXY= -3.8304 XXXZ= -3.7617 YYYX= 4.7177 YYYZ= 1.4262 ZZZX= 5.1145 ZZZY= 0.1480 XXYY= -58.4734 XXZZ= -59.0981 YYZZ= -55.2665 XXYZ= -1.5746 YYXZ= -1.3527 ZZXY= -0.8874 N-N= 2.130190620821D+02 E-N=-9.114661002874D+02 KE= 2.120280601837D+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=tight freq b3lyp/6-31+g(d,p) geom=connectivity int egral=grid=ultrafine\\[N(CH3)4]+ FREQ\\1,1\C,-0.0102715193,-0.82385803 38,-1.2653780286\H,0.7333277701,-1.6164288966,-1.1769455941\H,-1.00265 86555,-1.2558322672,-1.3976343501\H,0.2313062987,-0.1775529411,-2.1096 86249\C,-0.3331143551,-0.8833560262,1.1784194559\H,0.4130392279,-1.675 3801535,1.2483049486\H,-0.3231823155,-0.2796802179,2.086389491\H,-1.32 30077175,-1.3150071544,1.0276966473\C,-1.0262257696,1.1022648202,-0.10 87437903\H,-1.0110137629,1.6908765128,0.8089879475\H,-0.7770836409,1.7 340101626,-0.9618300631\H,-2.0108783076,0.6555848241,-0.2496977352\C,1 .3695764416,0.6048951616,0.1956468264\H,2.1028226568,-0.1984249879,0.2 728129099\H,1.6005236699,1.2405043212,-0.6596849467\H,1.3666722969,1.1 971611848,1.1111466767\N,-0.0000093178,-0.0000153088,-0.0000141462\\Ve rsion=EM64L-G09RevC.01\State=1-A\HF=-214.1830155\RMSD=5.868e-09\RMSF=2 .952e-06\Dipole=0.0000048,0.0000003,-0.0000048\Quadrupole=-0.000019,-0 .0000127,0.0000317,-0.0000242,0.,-0.0000122\PG=C01 [X(C4H12N1)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 1 hours 2 minutes 38.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:44:33 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31+G(d,p) Fre q ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=111,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --------------- [N(CH3)4]+ FREQ --------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0102715193,-0.8238580338,-1.2653780286 H,0,0.7333277701,-1.6164288966,-1.1769455941 H,0,-1.0026586555,-1.2558322672,-1.3976343501 H,0,0.2313062987,-0.1775529411,-2.109686249 C,0,-0.3331143551,-0.8833560262,1.1784194559 H,0,0.4130392279,-1.6753801535,1.2483049486 H,0,-0.3231823155,-0.2796802179,2.086389491 H,0,-1.3230077175,-1.3150071544,1.0276966473 C,0,-1.0262257696,1.1022648202,-0.1087437903 H,0,-1.0110137629,1.6908765128,0.8089879475 H,0,-0.7770836409,1.7340101626,-0.9618300631 H,0,-2.0108783076,0.6555848241,-0.2496977352 C,0,1.3695764416,0.6048951616,0.1956468264 H,0,2.1028226568,-0.1984249879,0.2728129099 H,0,1.6005236699,1.2405043212,-0.6596849467 H,0,1.3666722969,1.1971611848,1.1111466767 N,0,-0.0000093178,-0.0000153088,-0.0000141462 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0904 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0904 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.51 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0904 calculate D2E/DX2 analytically ! ! R8 R(5,17) 1.51 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0904 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.51 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.0904 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.51 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.0322 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.0324 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 108.9043 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.032 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 108.904 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 108.9044 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 110.0319 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 110.0323 calculate D2E/DX2 analytically ! ! A9 A(6,5,17) 108.9048 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.0319 calculate D2E/DX2 analytically ! ! A11 A(7,5,17) 108.9043 calculate D2E/DX2 analytically ! ! A12 A(8,5,17) 108.9041 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 110.032 calculate D2E/DX2 analytically ! ! A14 A(10,9,12) 110.0318 calculate D2E/DX2 analytically ! ! A15 A(10,9,17) 108.9042 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 110.0319 calculate D2E/DX2 analytically ! ! A17 A(11,9,17) 108.905 calculate D2E/DX2 analytically ! ! A18 A(12,9,17) 108.9044 calculate D2E/DX2 analytically ! ! A19 A(14,13,15) 110.0319 calculate D2E/DX2 analytically ! ! A20 A(14,13,16) 110.0321 calculate D2E/DX2 analytically ! ! A21 A(14,13,17) 108.9037 calculate D2E/DX2 analytically ! ! A22 A(15,13,16) 110.0328 calculate D2E/DX2 analytically ! ! A23 A(15,13,17) 108.9047 calculate D2E/DX2 analytically ! ! A24 A(16,13,17) 108.9041 calculate D2E/DX2 analytically ! ! A25 A(1,17,5) 109.4714 calculate D2E/DX2 analytically ! ! A26 A(1,17,9) 109.4713 calculate D2E/DX2 analytically ! ! A27 A(1,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A28 A(5,17,9) 109.4711 calculate D2E/DX2 analytically ! ! A29 A(5,17,13) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(9,17,13) 109.4711 calculate D2E/DX2 analytically ! ! D1 D(2,1,17,5) -59.9924 calculate D2E/DX2 analytically ! ! D2 D(2,1,17,9) -179.9924 calculate D2E/DX2 analytically ! ! D3 D(2,1,17,13) 60.0076 calculate D2E/DX2 analytically ! ! D4 D(3,1,17,5) 60.0075 calculate D2E/DX2 analytically ! ! D5 D(3,1,17,9) -59.9926 calculate D2E/DX2 analytically ! ! D6 D(3,1,17,13) -179.9925 calculate D2E/DX2 analytically ! ! D7 D(4,1,17,5) -179.9928 calculate D2E/DX2 analytically ! ! D8 D(4,1,17,9) 60.0072 calculate D2E/DX2 analytically ! ! D9 D(4,1,17,13) -59.9928 calculate D2E/DX2 analytically ! ! D10 D(6,5,17,1) 60.0017 calculate D2E/DX2 analytically ! ! D11 D(6,5,17,9) -179.9982 calculate D2E/DX2 analytically ! ! D12 D(6,5,17,13) -59.9984 calculate D2E/DX2 analytically ! ! D13 D(7,5,17,1) -179.9983 calculate D2E/DX2 analytically ! ! D14 D(7,5,17,9) -59.9982 calculate D2E/DX2 analytically ! ! D15 D(7,5,17,13) 60.0016 calculate D2E/DX2 analytically ! ! D16 D(8,5,17,1) -59.9987 calculate D2E/DX2 analytically ! ! D17 D(8,5,17,9) 60.0015 calculate D2E/DX2 analytically ! ! D18 D(8,5,17,13) -179.9988 calculate D2E/DX2 analytically ! ! D19 D(10,9,17,1) 179.9997 calculate D2E/DX2 analytically ! ! D20 D(10,9,17,5) 59.9995 calculate D2E/DX2 analytically ! ! D21 D(10,9,17,13) -60.0003 calculate D2E/DX2 analytically ! ! D22 D(11,9,17,1) -60.0001 calculate D2E/DX2 analytically ! ! D23 D(11,9,17,5) 179.9997 calculate D2E/DX2 analytically ! ! D24 D(11,9,17,13) 59.9999 calculate D2E/DX2 analytically ! ! D25 D(12,9,17,1) 60.0001 calculate D2E/DX2 analytically ! ! D26 D(12,9,17,5) -60.0001 calculate D2E/DX2 analytically ! ! D27 D(12,9,17,13) -179.9999 calculate D2E/DX2 analytically ! ! D28 D(14,13,17,1) -59.9923 calculate D2E/DX2 analytically ! ! D29 D(14,13,17,5) 60.0079 calculate D2E/DX2 analytically ! ! D30 D(14,13,17,9) -179.9923 calculate D2E/DX2 analytically ! ! D31 D(15,13,17,1) 60.0073 calculate D2E/DX2 analytically ! ! D32 D(15,13,17,5) -179.9925 calculate D2E/DX2 analytically ! ! D33 D(15,13,17,9) -59.9927 calculate D2E/DX2 analytically ! ! D34 D(16,13,17,1) -179.9917 calculate D2E/DX2 analytically ! ! D35 D(16,13,17,5) -59.9915 calculate D2E/DX2 analytically ! ! D36 D(16,13,17,9) 60.0082 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010272 -0.823858 -1.265378 2 1 0 0.733328 -1.616429 -1.176946 3 1 0 -1.002659 -1.255832 -1.397634 4 1 0 0.231306 -0.177553 -2.109686 5 6 0 -0.333114 -0.883356 1.178419 6 1 0 0.413039 -1.675380 1.248305 7 1 0 -0.323182 -0.279680 2.086389 8 1 0 -1.323008 -1.315007 1.027697 9 6 0 -1.026226 1.102265 -0.108744 10 1 0 -1.011014 1.690877 0.808988 11 1 0 -0.777084 1.734010 -0.961830 12 1 0 -2.010878 0.655585 -0.249698 13 6 0 1.369576 0.604895 0.195647 14 1 0 2.102823 -0.198425 0.272813 15 1 0 1.600524 1.240504 -0.659685 16 1 0 1.366672 1.197161 1.111147 17 7 0 -0.000009 -0.000015 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090380 0.000000 3 H 1.090379 1.786724 0.000000 4 H 1.090379 1.786727 1.786722 0.000000 5 C 2.465748 2.687460 2.687579 3.410039 0.000000 6 H 2.687542 2.447019 3.030052 3.681388 1.090381 7 H 3.410042 3.681367 3.681438 4.233785 1.090382 8 H 2.687507 3.029821 2.447112 3.681422 1.090380 9 C 2.465748 3.410041 2.687455 2.687581 2.465742 10 H 3.410039 4.233784 3.681351 3.681446 2.687508 11 H 2.687533 3.681448 3.029846 2.447141 3.410041 12 H 2.687524 3.681372 2.446994 3.030028 2.687517 13 C 2.465747 2.687583 3.410037 2.687461 2.465743 14 H 2.687446 2.447049 3.681375 3.029738 2.687572 15 H 2.687586 3.030125 3.681416 2.447069 3.410039 16 H 3.410039 3.681410 4.233779 3.681394 2.687443 17 N 1.509956 2.129729 2.129724 2.129728 1.509952 6 7 8 9 10 6 H 0.000000 7 H 1.786725 0.000000 8 H 1.786728 1.786724 0.000000 9 C 3.410041 2.687499 2.687523 0.000000 10 H 3.681387 2.447031 3.029936 1.090379 0.000000 11 H 4.233796 3.681388 3.681407 1.090381 1.786723 12 H 3.681411 3.029908 2.447067 1.090381 1.786721 13 C 2.687510 2.687529 3.410035 2.465745 2.687518 14 H 2.447110 3.030043 3.681429 3.410033 3.681429 15 H 3.681430 3.681376 4.233785 2.687463 3.029845 16 H 3.029806 2.446992 3.681349 2.687582 2.447130 17 N 2.129732 2.129726 2.129722 1.509955 2.129725 11 12 13 14 15 11 H 0.000000 12 H 1.786724 0.000000 13 C 2.687527 3.410040 0.000000 14 H 3.681373 4.233779 1.090380 0.000000 15 H 2.447010 3.681364 1.090380 1.786722 0.000000 16 H 3.030038 3.681447 1.090379 1.786724 1.786732 17 N 2.129737 2.129729 1.509955 2.129719 2.129732 16 17 16 H 0.000000 17 N 2.129725 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 -1.370419 0.489877 0.402425 2 1 0 -1.933609 -0.343145 0.824111 3 1 0 -1.259007 1.279757 1.145797 4 1 0 -1.880504 0.876859 -0.480176 5 6 0 0.718203 -0.539335 1.213778 6 1 0 0.139160 -1.364611 1.629181 7 1 0 1.705801 -0.890194 0.912977 8 1 0 0.813757 0.258250 1.951109 9 6 0 0.791621 1.144519 -0.585979 10 1 0 1.778651 0.780871 -0.873135 11 1 0 0.265211 1.526666 -1.461071 12 1 0 0.886643 1.929350 0.164983 13 6 0 -0.139408 -1.095062 -1.030227 14 1 0 -0.712094 -1.916040 -0.597845 15 1 0 -0.658658 -0.695922 -1.902004 16 1 0 0.854673 -1.441836 -1.313913 17 7 0 -0.000001 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6141333 4.6141250 4.6141178 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 213.0190620821 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 checkpoint file: chk.chk 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=75478196. SCF Done: E(RB3LYP) = -214.183015504 A.U. after 1 cycles Convg = 0.1433D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 155 NBasis= 155 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 155 NOA= 21 NOB= 21 NVA= 134 NVB= 134 **** Warning!!: The largest alpha MO coefficient is 0.21026599D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=73916730. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 5.21D-15 1.85D-09 XBig12= 2.79D+01 1.54D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.21D-15 1.85D-09 XBig12= 9.07D-01 2.05D-01. 51 vectors produced by pass 2 Test12= 5.21D-15 1.85D-09 XBig12= 3.12D-03 8.09D-03. 51 vectors produced by pass 3 Test12= 5.21D-15 1.85D-09 XBig12= 2.53D-06 3.23D-04. 51 vectors produced by pass 4 Test12= 5.21D-15 1.85D-09 XBig12= 1.98D-09 6.97D-06. 14 vectors produced by pass 5 Test12= 5.21D-15 1.85D-09 XBig12= 7.93D-13 1.23D-07. 3 vectors produced by pass 6 Test12= 5.21D-15 1.85D-09 XBig12= 3.04D-16 3.05D-09. Inverted reduced A of dimension 272 with in-core refinement. Isotropic polarizability for W= 0.000000 50.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -14.65041 -10.41537 -10.41537 -10.41537 -10.41536 Alpha occ. eigenvalues -- -1.19765 -0.92693 -0.92692 -0.92692 -0.80906 Alpha occ. eigenvalues -- -0.70044 -0.70044 -0.70044 -0.62386 -0.62386 Alpha occ. eigenvalues -- -0.58172 -0.58172 -0.58172 -0.58080 -0.58080 Alpha occ. eigenvalues -- -0.58080 Alpha virt. eigenvalues -- -0.15689 -0.12653 -0.11213 -0.11213 -0.11213 Alpha virt. eigenvalues -- -0.10193 -0.10193 -0.10193 -0.06994 -0.06994 Alpha virt. eigenvalues -- -0.03657 -0.03657 -0.03657 -0.02705 -0.02705 Alpha virt. eigenvalues -- -0.02705 -0.00320 -0.00320 0.01310 0.01877 Alpha virt. eigenvalues -- 0.01877 0.01877 0.03470 0.03470 0.03470 Alpha virt. eigenvalues -- 0.10461 0.10461 0.10461 0.11594 0.12166 Alpha virt. eigenvalues -- 0.12166 0.12166 0.19640 0.19640 0.19640 Alpha virt. eigenvalues -- 0.35745 0.41817 0.41818 0.45836 0.45836 Alpha virt. eigenvalues -- 0.45836 0.48273 0.54233 0.54233 0.54234 Alpha virt. eigenvalues -- 0.62365 0.62365 0.62366 0.73236 0.73236 Alpha virt. eigenvalues -- 0.73236 0.78401 0.78401 0.79318 0.79318 Alpha virt. eigenvalues -- 0.79318 0.85108 0.85108 0.85108 0.90765 Alpha virt. eigenvalues -- 0.94964 0.94964 0.94964 1.04715 1.04715 Alpha virt. eigenvalues -- 1.06705 1.29180 1.29180 1.29181 1.30375 Alpha virt. eigenvalues -- 1.30375 1.30375 1.65642 1.65642 1.67748 Alpha virt. eigenvalues -- 1.67749 1.67749 1.69408 1.79251 1.79252 Alpha virt. eigenvalues -- 1.79252 1.82279 1.82279 1.82279 1.83521 Alpha virt. eigenvalues -- 1.87446 1.87446 1.87446 1.93508 1.93508 Alpha virt. eigenvalues -- 1.93508 1.95119 1.95119 1.99329 2.17685 Alpha virt. eigenvalues -- 2.17686 2.17686 2.21967 2.21967 2.21967 Alpha virt. eigenvalues -- 2.41598 2.41599 2.47415 2.47415 2.47416 Alpha virt. eigenvalues -- 2.53623 2.53726 2.53726 2.53727 2.67041 Alpha virt. eigenvalues -- 2.67041 2.67041 2.71059 2.71059 2.78117 Alpha virt. eigenvalues -- 2.78117 2.78117 3.08351 3.09743 3.09743 Alpha virt. eigenvalues -- 3.09743 3.21579 3.21579 3.21579 3.25617 Alpha virt. eigenvalues -- 3.25617 3.25617 3.32307 3.32307 3.99712 Alpha virt. eigenvalues -- 4.39654 4.39654 4.39654 4.42843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293711 0.401834 0.401832 0.401832 -0.132877 -0.017314 2 H 0.401834 0.473058 -0.021284 -0.021284 -0.017309 0.001303 3 H 0.401832 -0.021284 0.473058 -0.021284 -0.017313 -0.000333 4 H 0.401832 -0.021284 -0.021284 0.473057 0.017716 0.000093 5 C -0.132877 -0.017309 -0.017313 0.017716 5.293691 0.401834 6 H -0.017314 0.001303 -0.000333 0.000093 0.401834 0.473060 7 H 0.017716 0.000093 0.000093 -0.000160 0.401836 -0.021285 8 H -0.017310 -0.000333 0.001303 0.000093 0.401828 -0.021284 9 C -0.132876 0.017717 -0.017312 -0.017312 -0.132865 0.017715 10 H 0.017716 -0.000160 0.000093 0.000093 -0.017313 0.000093 11 H -0.017309 0.000093 -0.000333 0.001302 0.017715 -0.000160 12 H -0.017314 0.000093 0.001303 -0.000333 -0.017310 0.000093 13 C -0.132878 -0.017316 0.017717 -0.017309 -0.132879 -0.017310 14 H -0.017308 0.001303 0.000093 -0.000334 -0.017315 0.001303 15 H -0.017315 -0.000333 0.000093 0.001303 0.017716 0.000093 16 H 0.017716 0.000093 -0.000160 0.000093 -0.017310 -0.000333 17 N 0.181611 -0.026598 -0.026596 -0.026597 0.181613 -0.026597 7 8 9 10 11 12 1 C 0.017716 -0.017310 -0.132876 0.017716 -0.017309 -0.017314 2 H 0.000093 -0.000333 0.017717 -0.000160 0.000093 0.000093 3 H 0.000093 0.001303 -0.017312 0.000093 -0.000333 0.001303 4 H -0.000160 0.000093 -0.017312 0.000093 0.001302 -0.000333 5 C 0.401836 0.401828 -0.132865 -0.017313 0.017715 -0.017310 6 H -0.021285 -0.021284 0.017715 0.000093 -0.000160 0.000093 7 H 0.473062 -0.021284 -0.017311 0.001303 0.000093 -0.000333 8 H -0.021284 0.473059 -0.017312 -0.000333 0.000093 0.001302 9 C -0.017311 -0.017312 5.293714 0.401830 0.401832 0.401835 10 H 0.001303 -0.000333 0.401830 0.473057 -0.021284 -0.021284 11 H 0.000093 0.000093 0.401832 -0.021284 0.473056 -0.021284 12 H -0.000333 0.001302 0.401835 -0.021284 -0.021284 0.473061 13 C -0.017314 0.017717 -0.132881 -0.017309 -0.017314 0.017715 14 H -0.000333 0.000093 0.017716 0.000093 0.000093 -0.000160 15 H 0.000093 -0.000160 -0.017310 -0.000333 0.001303 0.000093 16 H 0.001303 0.000093 -0.017313 0.001302 -0.000333 0.000093 17 N -0.026600 -0.026595 0.181605 -0.026596 -0.026595 -0.026601 13 14 15 16 17 1 C -0.132878 -0.017308 -0.017315 0.017716 0.181611 2 H -0.017316 0.001303 -0.000333 0.000093 -0.026598 3 H 0.017717 0.000093 0.000093 -0.000160 -0.026596 4 H -0.017309 -0.000334 0.001303 0.000093 -0.026597 5 C -0.132879 -0.017315 0.017716 -0.017310 0.181613 6 H -0.017310 0.001303 0.000093 -0.000333 -0.026597 7 H -0.017314 -0.000333 0.000093 0.001303 -0.026600 8 H 0.017717 0.000093 -0.000160 0.000093 -0.026595 9 C -0.132881 0.017716 -0.017310 -0.017313 0.181605 10 H -0.017309 0.000093 -0.000333 0.001302 -0.026596 11 H -0.017314 0.000093 0.001303 -0.000333 -0.026595 12 H 0.017715 -0.000160 0.000093 0.000093 -0.026601 13 C 5.293726 0.401831 0.401836 0.401832 0.181612 14 H 0.401831 0.473057 -0.021284 -0.021284 -0.026596 15 H 0.401836 -0.021284 0.473058 -0.021283 -0.026600 16 H 0.401832 -0.021284 -0.021283 0.473057 -0.026597 17 N 0.181612 -0.026596 -0.026600 -0.026597 7.175225 Mulliken atomic charges: 1 1 C -0.231467 2 H 0.209031 3 H 0.209031 4 H 0.209032 5 C -0.231456 6 H 0.209030 7 H 0.209028 8 H 0.209031 9 C -0.231472 10 H 0.209033 11 H 0.209031 12 H 0.209030 13 C -0.231474 14 H 0.209032 15 H 0.209031 16 H 0.209031 17 N -0.582501 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.395626 5 C 0.395632 9 C 0.395622 13 C 0.395620 17 N -0.582501 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 C 0.194532 2 H 0.049227 3 H 0.049227 4 H 0.049236 5 C 0.194519 6 H 0.049229 7 H 0.049227 8 H 0.049222 9 C 0.194508 10 H 0.049230 11 H 0.049232 12 H 0.049226 13 C 0.194541 14 H 0.049233 15 H 0.049225 16 H 0.049228 17 N -0.368842 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.342222 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 C 0.342197 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.342196 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.342227 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 N -0.368842 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 447.8558 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0404 YY= -26.0404 ZZ= -26.0405 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7632 YYY= 0.0658 ZZZ= 0.2490 XYY= 0.3348 XXY= 0.5969 XXZ= 0.4441 XZZ= 0.4282 YZZ= -0.6626 YYZ= -0.6932 XYZ= -0.6376 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.0602 YYYY= -179.8912 ZZZZ= -179.2659 XXXY= -3.8304 XXXZ= -3.7617 YYYX= 4.7177 YYYZ= 1.4262 ZZZX= 5.1145 ZZZY= 0.1480 XXYY= -58.4734 XXZZ= -59.0981 YYZZ= -55.2665 XXYZ= -1.5746 YYXZ= -1.3527 ZZXY= -0.8874 N-N= 2.130190620821D+02 E-N=-9.114661018925D+02 KE= 2.120280606081D+02 Exact polarizability: 50.530 0.000 50.530 0.000 0.000 50.530 Approx polarizability: 67.339 0.000 67.339 0.000 0.000 67.339 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0007 0.0008 3.2366 9.3060 10.1887 Low frequencies --- 180.3693 289.1791 289.9410 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 180.3688 289.1790 289.9408 Red. masses -- 1.0078 1.0331 1.0331 Frc consts -- 0.0193 0.0509 0.0512 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 -0.02 2 1 -0.10 -0.07 -0.26 -0.05 0.00 -0.13 -0.11 -0.05 -0.27 3 1 -0.01 -0.20 0.21 0.03 -0.08 0.12 -0.02 -0.17 0.17 4 1 0.11 0.26 0.05 0.07 0.17 0.04 0.11 0.25 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 6 1 -0.15 0.19 0.17 0.25 -0.32 -0.29 0.02 -0.03 -0.03 7 1 -0.11 -0.26 -0.05 0.19 0.44 0.08 0.02 0.09 0.05 8 1 0.26 0.08 -0.12 -0.42 -0.13 0.19 -0.10 0.01 0.04 9 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 -0.01 -0.01 10 1 0.10 0.06 0.26 0.09 0.02 0.21 -0.15 -0.12 -0.40 11 1 0.14 -0.18 -0.17 0.13 -0.18 -0.16 -0.21 0.27 0.24 12 1 -0.24 0.12 -0.09 -0.18 0.09 -0.11 0.38 -0.19 0.13 13 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 -0.02 0.02 14 1 0.24 -0.12 0.09 0.05 -0.03 0.05 0.22 -0.12 0.11 15 1 -0.25 -0.08 0.12 -0.11 -0.03 0.05 -0.20 -0.10 0.10 16 1 0.01 0.20 -0.21 -0.03 0.04 -0.07 0.02 0.15 -0.15 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 290.1709 361.4313 361.7861 Red. masses -- 1.0331 2.3471 2.3484 Frc consts -- 0.0512 0.1806 0.1811 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.05 -0.01 0.17 0.06 0.16 -0.01 2 1 0.12 0.11 0.34 0.11 -0.02 0.22 -0.08 0.28 0.03 3 1 0.02 0.28 -0.30 0.18 -0.05 0.20 0.19 0.18 -0.05 4 1 -0.13 -0.34 -0.09 -0.09 0.05 0.27 0.12 0.21 -0.03 5 6 -0.02 -0.02 0.00 -0.15 0.00 0.09 -0.03 -0.16 -0.05 6 1 -0.02 -0.04 -0.04 -0.27 0.04 0.02 -0.10 -0.18 -0.18 7 1 -0.01 0.01 0.02 -0.12 -0.07 0.26 -0.06 -0.21 -0.11 8 1 -0.06 -0.04 0.03 -0.23 0.01 0.08 0.04 -0.28 0.06 9 6 0.02 0.00 0.02 -0.02 -0.07 -0.16 -0.15 0.09 -0.02 10 1 0.02 -0.01 0.03 -0.06 -0.13 -0.20 -0.11 0.26 -0.09 11 1 0.04 0.01 0.01 -0.09 -0.19 -0.17 -0.27 0.03 0.03 12 1 0.02 -0.01 0.03 0.06 0.04 -0.28 -0.23 0.09 -0.01 13 6 0.00 0.01 -0.01 0.13 0.07 -0.10 0.12 -0.09 0.08 14 1 0.36 -0.17 0.12 0.15 -0.02 -0.25 0.17 -0.10 0.15 15 1 -0.37 -0.09 0.16 0.18 0.14 -0.10 0.15 -0.25 0.00 16 1 0.01 0.30 -0.32 0.18 0.19 -0.05 0.17 -0.04 0.20 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 457.8295 457.8949 458.1857 Red. masses -- 2.3689 2.3689 2.3699 Frc consts -- 0.2925 0.2926 0.2931 IR Inten -- 0.2282 0.2272 0.2303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.13 0.00 0.10 0.03 0.09 0.13 0.01 -0.11 2 1 -0.26 0.27 0.03 0.08 0.10 0.19 -0.02 0.11 -0.12 3 1 0.04 0.17 -0.06 0.36 -0.01 0.10 0.12 0.06 -0.16 4 1 0.04 0.18 -0.06 -0.04 0.15 0.22 0.28 0.00 -0.19 5 6 0.12 0.05 -0.01 -0.07 0.13 -0.04 0.04 -0.01 0.17 6 1 0.33 0.00 0.17 -0.05 0.17 0.08 0.01 0.03 0.21 7 1 0.11 0.17 -0.19 -0.02 0.16 0.12 0.08 -0.01 0.31 8 1 0.18 0.12 -0.10 -0.20 0.27 -0.18 -0.06 0.09 0.08 9 6 -0.07 -0.17 0.07 0.00 0.04 0.12 -0.14 0.02 0.00 10 1 -0.09 -0.24 0.09 0.06 0.16 0.19 -0.09 0.25 -0.12 11 1 -0.01 -0.15 0.04 0.09 0.22 0.15 -0.32 -0.09 0.06 12 1 -0.01 -0.15 0.04 -0.14 -0.13 0.32 -0.24 0.04 -0.02 13 6 0.09 0.03 -0.09 -0.01 -0.16 -0.10 -0.09 0.04 -0.09 14 1 0.14 -0.13 -0.32 -0.01 -0.13 -0.03 -0.18 0.05 -0.18 15 1 0.18 0.12 -0.10 -0.02 -0.22 -0.13 -0.14 0.28 0.05 16 1 0.18 0.22 -0.01 0.00 -0.17 -0.07 -0.17 -0.05 -0.27 17 7 -0.11 -0.08 0.06 -0.02 -0.07 -0.13 0.10 -0.10 0.05 10 11 12 A A A Frequencies -- 735.4857 938.9260 939.0357 Red. masses -- 4.0194 2.6950 2.6942 Frc consts -- 1.2810 1.3998 1.3997 IR Inten -- 0.0000 22.5287 22.5267 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.08 -0.07 -0.10 0.00 -0.02 0.18 -0.10 -0.05 2 1 0.23 -0.07 -0.07 -0.14 0.10 0.14 -0.04 0.08 0.01 3 1 0.22 -0.09 -0.07 0.33 -0.06 -0.03 0.26 -0.06 -0.11 4 1 0.22 -0.08 -0.06 -0.22 0.17 0.13 0.19 -0.01 -0.02 5 6 -0.12 0.09 -0.21 0.06 -0.08 0.06 -0.03 -0.03 0.06 6 1 -0.11 0.09 -0.20 0.07 0.00 0.24 0.25 -0.13 0.26 7 1 -0.12 0.09 -0.19 0.15 -0.01 0.26 -0.08 0.15 -0.29 8 1 -0.12 0.08 -0.20 -0.16 0.18 -0.20 0.12 0.03 -0.03 9 6 -0.14 -0.20 0.10 0.03 0.01 -0.07 0.06 0.16 -0.07 10 1 -0.14 -0.18 0.10 0.13 0.21 0.02 -0.02 -0.15 0.06 11 1 -0.12 -0.19 0.10 0.10 0.25 -0.02 0.20 0.19 -0.14 12 1 -0.13 -0.19 0.09 -0.19 -0.24 0.21 0.17 0.12 -0.05 13 6 0.02 0.19 0.18 0.02 0.18 0.16 -0.06 0.00 0.03 14 1 0.03 0.18 0.16 0.03 0.16 0.13 0.07 -0.22 -0.22 15 1 0.03 0.17 0.17 0.02 0.06 0.10 0.11 -0.02 -0.08 16 1 0.01 0.18 0.17 -0.02 0.10 0.11 0.11 0.31 0.23 17 7 0.00 0.00 0.00 -0.02 -0.15 -0.18 -0.22 -0.05 0.06 13 14 15 A A A Frequencies -- 939.3371 1077.1773 1077.2736 Red. masses -- 2.6931 1.1943 1.1943 Frc consts -- 1.4001 0.8165 0.8166 IR Inten -- 22.4923 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.07 0.00 -0.04 0.05 -0.03 -0.06 -0.03 2 1 0.36 -0.16 -0.03 -0.31 0.13 -0.01 -0.23 0.17 0.17 3 1 0.05 -0.10 0.06 -0.02 0.11 -0.11 0.39 -0.05 -0.10 4 1 -0.26 0.02 0.13 0.33 -0.03 -0.13 -0.01 0.17 0.06 5 6 0.11 -0.05 0.18 0.07 0.03 -0.03 -0.01 0.00 0.01 6 1 -0.02 -0.06 -0.02 -0.28 0.14 -0.29 0.05 -0.03 0.05 7 1 0.05 -0.09 0.06 0.08 -0.22 0.29 -0.02 0.04 -0.07 8 1 0.13 -0.12 0.26 -0.12 -0.08 0.12 0.04 0.01 -0.01 9 6 -0.12 -0.10 0.04 -0.06 0.02 -0.04 -0.03 0.04 0.05 10 1 -0.14 -0.27 0.19 -0.09 -0.25 0.23 -0.16 -0.29 0.01 11 1 0.17 0.12 -0.05 0.29 0.27 -0.15 0.04 -0.16 -0.08 12 1 0.01 -0.15 0.08 0.10 -0.13 0.10 0.26 0.24 -0.18 13 6 -0.02 0.02 -0.06 0.00 -0.01 0.01 0.07 0.02 -0.03 14 1 0.08 0.11 0.23 -0.01 -0.05 -0.08 -0.08 0.28 0.27 15 1 -0.02 -0.35 -0.24 0.03 0.07 0.03 -0.16 -0.04 0.08 16 1 0.04 0.01 0.17 0.01 0.04 -0.01 -0.10 -0.34 -0.20 17 7 -0.08 0.18 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 1077.4430 1183.0816 1183.3354 Red. masses -- 1.1943 1.3050 1.3047 Frc consts -- 0.8169 1.0762 1.0764 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.03 0.02 0.08 0.02 0.08 -0.02 2 1 0.09 0.00 0.10 -0.07 -0.03 -0.14 0.32 -0.16 -0.09 3 1 0.22 -0.10 0.02 -0.29 0.14 0.00 -0.19 -0.04 0.14 4 1 -0.23 0.12 0.13 0.26 -0.16 -0.14 -0.20 -0.08 0.04 5 6 -0.02 0.07 0.04 -0.07 -0.02 0.03 0.00 -0.07 -0.03 6 1 -0.01 -0.07 -0.23 0.22 -0.14 0.19 0.04 0.03 0.23 7 1 -0.15 -0.04 -0.28 -0.10 0.17 -0.27 0.12 0.07 0.17 8 1 0.24 -0.22 0.32 0.15 0.03 -0.05 -0.17 0.17 -0.28 9 6 -0.01 -0.01 -0.04 -0.03 -0.02 -0.08 -0.07 0.05 0.01 10 1 0.05 0.07 0.06 0.06 0.05 0.14 -0.16 -0.30 0.14 11 1 0.07 0.17 -0.01 0.14 0.29 -0.05 0.19 0.06 -0.14 12 1 -0.10 -0.16 0.13 -0.11 -0.26 0.18 0.21 0.06 -0.04 13 6 0.04 -0.05 0.05 0.07 0.02 -0.04 0.04 -0.05 0.05 14 1 -0.14 -0.07 -0.23 -0.05 0.25 0.22 -0.12 -0.05 -0.17 15 1 0.01 0.37 0.26 -0.14 -0.06 0.05 0.01 0.29 0.23 16 1 -0.05 -0.05 -0.27 -0.07 -0.28 -0.15 -0.04 -0.05 -0.23 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 1304.6946 1304.7397 1304.8923 Red. masses -- 2.0632 2.0629 2.0641 Frc consts -- 2.0692 2.0691 2.0708 IR Inten -- 1.0658 1.0591 1.0600 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.08 0.05 -0.02 -0.04 0.01 0.09 -0.05 2 1 -0.03 -0.09 -0.27 0.02 0.05 0.05 0.35 -0.13 -0.04 3 1 -0.34 0.16 0.01 0.00 -0.06 0.01 -0.11 -0.15 0.23 4 1 0.16 -0.26 -0.12 -0.10 0.04 0.07 -0.30 -0.12 0.04 5 6 0.05 0.05 0.06 0.09 -0.03 -0.05 0.02 0.09 -0.03 6 1 -0.08 -0.02 -0.25 -0.22 0.22 0.01 -0.07 0.04 -0.24 7 1 -0.08 -0.16 -0.09 0.16 -0.11 0.31 -0.07 -0.22 0.03 8 1 0.02 -0.08 0.20 -0.31 0.02 -0.06 0.00 -0.16 0.24 9 6 0.05 0.03 0.09 0.08 -0.04 -0.04 -0.01 0.07 -0.04 10 1 -0.08 -0.05 -0.27 0.18 0.26 -0.07 -0.05 -0.16 0.12 11 1 -0.14 -0.33 0.04 -0.20 0.08 0.18 0.08 0.03 -0.10 12 1 0.01 0.28 -0.17 -0.30 -0.09 0.06 0.10 -0.06 0.08 13 6 0.06 0.01 0.06 0.09 -0.02 -0.04 0.01 0.09 -0.06 14 1 -0.13 0.06 -0.10 -0.16 0.24 0.11 0.14 0.15 0.25 15 1 -0.05 0.08 0.15 -0.21 0.04 0.17 -0.14 -0.29 -0.14 16 1 -0.06 -0.09 -0.21 -0.03 -0.25 -0.18 -0.02 -0.20 0.19 17 7 -0.12 -0.08 -0.17 -0.18 0.07 0.10 -0.01 -0.20 0.10 22 23 24 A A A Frequencies -- 1453.2920 1453.4981 1453.5857 Red. masses -- 1.1439 1.1439 1.1439 Frc consts -- 1.4235 1.4239 1.4240 IR Inten -- 4.6232 4.6152 4.6528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.03 0.01 0.01 0.05 -0.01 -0.01 2 1 0.28 -0.23 -0.04 0.14 -0.13 -0.05 -0.21 0.17 0.03 3 1 0.35 -0.04 0.01 0.18 0.00 -0.01 -0.29 0.01 0.02 4 1 0.26 -0.08 -0.21 0.16 -0.06 -0.12 -0.23 0.04 0.16 5 6 0.02 -0.01 0.02 -0.03 0.03 -0.06 0.02 -0.01 0.04 6 1 -0.14 0.03 -0.12 0.28 -0.04 0.27 -0.16 0.01 -0.19 7 1 -0.03 0.03 -0.16 0.06 -0.12 0.37 -0.05 0.04 -0.24 8 1 -0.11 0.11 -0.10 0.18 -0.26 0.24 -0.11 0.15 -0.13 9 6 -0.03 -0.05 0.02 -0.01 -0.02 0.01 -0.03 -0.04 0.02 10 1 0.09 0.36 -0.11 0.02 0.13 -0.07 0.05 0.25 -0.09 11 1 0.27 0.27 -0.03 0.10 0.08 -0.01 0.22 0.18 -0.05 12 1 0.19 0.20 -0.25 0.06 0.09 -0.11 0.17 0.15 -0.19 13 6 0.01 0.02 0.02 0.00 -0.05 -0.04 -0.01 -0.04 -0.04 14 1 0.01 -0.06 -0.13 -0.05 0.17 0.29 -0.02 0.15 0.30 15 1 -0.01 -0.15 -0.06 -0.04 0.31 0.15 -0.03 0.29 0.13 16 1 -0.07 -0.12 -0.09 0.15 0.22 0.20 0.15 0.20 0.22 17 7 -0.02 -0.01 0.03 -0.03 -0.01 -0.02 0.01 -0.04 0.00 25 26 27 A A A Frequencies -- 1483.0124 1483.1100 1483.2572 Red. masses -- 1.0436 1.0436 1.0436 Frc consts -- 1.3524 1.3524 1.3527 IR Inten -- 0.0002 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 -0.01 0.02 -0.01 -0.03 -0.01 2 1 0.06 0.13 0.32 0.01 -0.10 -0.16 0.22 -0.09 0.17 3 1 -0.13 -0.21 0.22 0.04 0.16 -0.17 -0.19 0.15 -0.16 4 1 0.17 0.00 -0.12 -0.07 0.08 0.09 0.16 0.39 0.08 5 6 -0.03 -0.01 0.01 0.00 -0.03 -0.02 0.01 0.02 0.00 6 1 -0.03 -0.14 -0.26 -0.25 0.24 0.15 0.13 -0.07 0.01 7 1 0.10 0.13 0.23 0.11 0.33 -0.06 -0.08 -0.20 -0.04 8 1 0.37 0.12 -0.18 0.07 -0.16 0.13 -0.14 0.04 -0.01 9 6 0.02 0.00 0.02 0.00 0.01 0.02 -0.02 0.02 0.00 10 1 -0.13 -0.15 -0.27 -0.09 0.02 -0.29 0.03 0.19 -0.06 11 1 0.16 0.10 -0.03 0.22 -0.13 -0.18 0.08 -0.28 -0.18 12 1 -0.31 0.07 -0.02 -0.09 -0.09 0.13 0.22 -0.19 0.18 13 6 0.02 0.00 -0.01 0.00 0.02 -0.02 0.03 0.00 0.00 14 1 -0.10 0.01 -0.14 0.25 -0.19 -0.08 -0.26 0.09 -0.20 15 1 -0.22 -0.07 0.10 -0.17 0.15 0.14 -0.27 -0.18 0.09 16 1 0.06 0.00 0.15 -0.03 -0.31 0.29 0.10 0.12 0.12 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1497.7826 1497.8848 1510.4340 Red. masses -- 1.0343 1.0343 1.1758 Frc consts -- 1.3671 1.3673 1.5805 IR Inten -- 0.0003 0.0005 0.0022 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 -0.02 0.00 0.06 -0.02 -0.02 2 1 -0.06 -0.12 -0.31 0.18 -0.09 0.09 -0.22 0.19 0.04 3 1 0.13 0.18 -0.20 -0.15 0.16 -0.16 -0.29 0.01 0.00 4 1 -0.17 -0.01 0.11 0.11 0.32 0.08 -0.22 0.05 0.17 5 6 -0.02 0.00 0.01 0.01 0.02 0.01 -0.03 0.02 -0.05 6 1 0.05 -0.17 -0.25 0.23 -0.15 -0.02 0.20 -0.02 0.20 7 1 0.05 0.00 0.20 -0.13 -0.33 -0.03 0.04 -0.07 0.27 8 1 0.25 0.14 -0.18 -0.20 0.09 -0.06 0.13 -0.19 0.17 9 6 0.00 -0.01 -0.02 0.02 -0.01 0.00 -0.03 -0.05 0.02 10 1 0.10 0.01 0.32 -0.08 -0.20 -0.06 0.05 0.27 -0.09 11 1 -0.23 0.09 0.17 0.01 0.25 0.11 0.21 0.19 -0.02 12 1 0.15 0.08 -0.12 -0.28 0.16 -0.14 0.15 0.15 -0.20 13 6 0.02 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.04 0.04 14 1 -0.02 -0.07 -0.19 0.30 -0.16 0.09 0.03 -0.13 -0.25 15 1 -0.29 -0.02 0.16 0.10 0.20 0.02 0.02 -0.26 -0.11 16 1 0.05 -0.11 0.28 -0.08 -0.25 0.06 -0.13 -0.18 -0.18 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1528.0586 1528.1430 1528.2435 Red. masses -- 1.0582 1.0582 1.0582 Frc consts -- 1.4557 1.4559 1.4561 IR Inten -- 54.9180 54.9523 54.9188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.02 -0.02 2 1 0.19 -0.01 0.25 0.12 0.02 0.19 -0.12 0.20 0.21 3 1 -0.24 0.03 -0.01 -0.14 -0.02 0.03 0.00 -0.28 0.30 4 1 0.20 0.26 -0.01 0.15 0.13 -0.03 0.10 -0.25 -0.18 5 6 0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 6 1 -0.25 0.25 0.16 -0.05 -0.09 -0.22 0.11 0.00 0.15 7 1 0.09 0.33 -0.11 0.10 0.10 0.22 -0.09 -0.17 -0.13 8 1 0.06 -0.19 0.19 0.29 0.08 -0.12 -0.25 -0.02 0.06 9 6 0.01 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.01 10 1 0.07 -0.10 0.33 0.12 0.24 0.13 0.07 0.08 0.17 11 1 -0.25 0.19 0.23 -0.08 -0.25 -0.07 -0.12 -0.08 0.04 12 1 0.07 0.18 -0.21 0.33 -0.14 0.10 0.18 -0.03 0.00 13 6 0.01 0.00 0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 14 1 -0.07 0.03 -0.04 0.30 -0.10 0.22 0.16 -0.19 -0.17 15 1 -0.06 -0.04 0.02 0.27 0.23 -0.06 -0.24 0.14 0.19 16 1 0.03 0.06 0.04 -0.12 -0.20 -0.13 0.00 -0.26 0.32 17 7 0.01 -0.04 -0.03 -0.05 0.00 -0.01 0.01 0.03 -0.04 34 35 36 A A A Frequencies -- 3084.1281 3084.1734 3084.2435 Red. masses -- 1.0303 1.0303 1.0303 Frc consts -- 5.7738 5.7740 5.7742 IR Inten -- 1.5510 1.5512 1.5539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.01 0.01 0.02 -0.01 -0.01 2 1 0.01 0.01 0.00 0.18 0.28 -0.14 -0.17 -0.26 0.13 3 1 0.00 -0.02 -0.02 -0.04 -0.27 -0.25 0.04 0.24 0.23 4 1 0.01 -0.01 0.02 0.16 -0.13 0.30 -0.16 0.12 -0.28 5 6 0.01 -0.01 0.02 -0.01 0.01 -0.03 -0.01 0.01 -0.01 6 1 0.14 0.19 -0.09 -0.22 -0.30 0.15 -0.09 -0.12 0.06 7 1 -0.24 0.08 0.08 0.35 -0.12 -0.11 0.15 -0.05 -0.05 8 1 -0.02 -0.20 -0.18 0.03 0.29 0.26 0.01 0.12 0.11 9 6 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.43 -0.17 -0.12 0.12 -0.05 -0.03 -0.06 0.02 0.02 11 1 -0.24 0.16 -0.38 -0.07 0.05 -0.11 0.03 -0.02 0.05 12 1 0.04 0.34 0.33 0.01 0.10 0.09 -0.01 -0.06 -0.05 13 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 14 1 0.10 0.14 -0.08 0.08 0.12 -0.07 0.23 0.32 -0.18 15 1 0.09 -0.08 0.16 0.07 -0.06 0.12 0.21 -0.16 0.34 16 1 -0.18 0.06 0.05 -0.15 0.05 0.04 -0.39 0.13 0.11 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3092.7803 3184.6159 3184.6680 Red. masses -- 1.0325 1.1087 1.1087 Frc consts -- 5.8188 6.6249 6.6251 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.02 -0.05 0.00 0.01 0.03 0.00 2 1 0.15 0.22 -0.11 0.21 0.33 -0.16 -0.12 -0.18 0.09 3 1 -0.03 -0.21 -0.20 0.04 0.22 0.22 -0.02 -0.12 -0.12 4 1 0.13 -0.10 0.23 -0.05 0.03 -0.09 0.03 -0.02 0.05 5 6 0.01 -0.01 0.02 0.03 0.04 0.00 0.00 0.04 0.01 6 1 0.15 0.22 -0.11 -0.21 -0.29 0.15 -0.13 -0.17 0.09 7 1 -0.26 0.09 0.08 -0.12 0.05 0.04 0.10 -0.03 -0.03 8 1 -0.02 -0.21 -0.19 -0.02 -0.19 -0.18 -0.03 -0.25 -0.23 9 6 0.01 0.02 -0.01 -0.05 0.03 -0.01 0.00 -0.03 -0.05 10 1 -0.26 0.10 0.07 0.37 -0.14 -0.11 -0.23 0.09 0.06 11 1 0.14 -0.10 0.23 0.18 -0.12 0.30 0.13 -0.10 0.21 12 1 -0.02 -0.21 -0.20 -0.01 -0.03 -0.04 0.04 0.37 0.36 13 6 0.00 -0.02 -0.02 0.03 -0.01 0.01 -0.02 -0.03 0.04 14 1 0.15 0.22 -0.12 -0.01 -0.03 0.01 0.24 0.34 -0.18 15 1 0.14 -0.11 0.23 -0.12 0.10 -0.21 -0.15 0.12 -0.25 16 1 -0.27 0.09 0.07 -0.27 0.09 0.07 0.13 -0.05 -0.03 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3184.7450 3185.5860 3185.6998 Red. masses -- 1.1087 1.1100 1.1100 Frc consts -- 6.6254 6.6367 6.6370 IR Inten -- 0.0001 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 0.02 0.04 0.00 -0.01 0.01 -0.05 2 1 -0.06 -0.09 0.03 -0.18 -0.28 0.14 -0.10 -0.15 0.07 3 1 0.04 0.26 0.24 -0.04 -0.23 -0.23 0.03 0.17 0.15 4 1 0.21 -0.17 0.38 0.02 0.00 0.03 0.19 -0.15 0.34 5 6 -0.04 0.02 0.03 -0.01 -0.04 -0.01 0.04 0.00 -0.02 6 1 0.11 0.17 -0.08 0.18 0.24 -0.12 -0.13 -0.19 0.09 7 1 0.44 -0.15 -0.14 -0.05 0.01 0.01 -0.35 0.12 0.11 8 1 -0.03 -0.20 -0.18 0.03 0.27 0.25 0.02 0.11 0.09 9 6 0.02 0.00 0.02 -0.04 0.02 -0.01 0.00 0.02 0.04 10 1 -0.10 0.04 0.03 0.34 -0.13 -0.10 0.12 -0.05 -0.03 11 1 -0.10 0.07 -0.16 0.16 -0.11 0.27 -0.12 0.09 -0.19 12 1 -0.01 -0.07 -0.06 -0.01 -0.03 -0.03 -0.03 -0.27 -0.26 13 6 0.04 -0.01 0.01 0.04 -0.02 0.02 -0.03 -0.03 0.03 14 1 -0.05 -0.08 0.04 0.03 0.03 -0.01 0.23 0.32 -0.18 15 1 -0.13 0.10 -0.22 -0.17 0.14 -0.30 -0.10 0.07 -0.15 16 1 -0.34 0.11 0.10 -0.30 0.10 0.09 0.23 -0.08 -0.06 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3190.4433 3190.5094 3190.5351 Red. masses -- 1.1085 1.1085 1.1085 Frc consts -- 6.6483 6.6485 6.6486 IR Inten -- 0.8814 0.8813 0.8811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 0.00 -0.01 0.01 -0.01 0.02 -0.05 2 1 0.19 0.29 -0.15 0.06 0.09 -0.05 -0.15 -0.23 0.11 3 1 0.05 0.33 0.31 0.01 0.02 0.03 0.02 0.15 0.13 4 1 0.03 -0.04 0.06 -0.03 0.02 -0.05 0.23 -0.17 0.40 5 6 -0.01 -0.05 -0.02 -0.05 0.00 0.03 0.01 0.00 0.00 6 1 0.20 0.27 -0.14 0.17 0.24 -0.11 -0.05 -0.08 0.04 7 1 -0.10 0.02 0.03 0.43 -0.15 -0.14 -0.07 0.02 0.02 8 1 0.04 0.35 0.32 -0.02 -0.12 -0.10 0.00 0.00 0.00 9 6 0.01 -0.02 -0.04 -0.04 0.03 0.01 -0.03 0.00 -0.04 10 1 -0.18 0.07 0.05 0.38 -0.14 -0.11 0.15 -0.06 -0.05 11 1 0.08 -0.06 0.12 0.09 -0.06 0.16 0.21 -0.15 0.34 12 1 0.03 0.27 0.26 -0.02 -0.15 -0.15 0.01 0.17 0.17 13 6 -0.01 -0.01 0.02 -0.06 0.00 0.01 -0.01 0.04 -0.04 14 1 0.11 0.15 -0.08 0.17 0.25 -0.14 -0.17 -0.24 0.13 15 1 -0.06 0.04 -0.09 0.06 -0.05 0.11 0.22 -0.17 0.37 16 1 0.06 -0.02 -0.01 0.44 -0.15 -0.12 0.13 -0.04 -0.04 17 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 7 and mass 14.00307 Molecular mass: 74.09697 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.13331 391.13401 391.13462 X 0.99690 0.07312 0.02899 Y -0.06904 0.98999 -0.12308 Z -0.03770 0.12070 0.99197 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22144 0.22144 0.22144 Rotational constants (GHZ): 4.61413 4.61412 4.61412 Zero-point vibrational energy 430384.3 (Joules/Mol) 102.86432 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 259.51 416.06 417.16 417.49 520.02 (Kelvin) 520.53 658.71 658.81 659.23 1058.20 1350.90 1351.06 1351.49 1549.82 1549.95 1550.20 1702.19 1702.55 1877.16 1877.23 1877.45 2090.96 2091.26 2091.38 2133.72 2133.86 2134.07 2154.97 2155.12 2173.17 2198.53 2198.65 2198.80 4437.37 4437.43 4437.53 4449.82 4581.95 4582.02 4582.13 4583.34 4583.51 4590.33 4590.43 4590.46 Zero-point correction= 0.163925 (Hartree/Particle) Thermal correction to Energy= 0.170568 Thermal correction to Enthalpy= 0.171512 Thermal correction to Gibbs Free Energy= 0.134992 Sum of electronic and zero-point Energies= -214.019091 Sum of electronic and thermal Energies= -214.012447 Sum of electronic and thermal Enthalpies= -214.011503 Sum of electronic and thermal Free Energies= -214.048024 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 107.033 24.848 76.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.824 Rotational 0.889 2.981 25.596 Vibrational 105.256 18.886 12.444 Vibration 1 0.629 1.866 2.325 Vibration 2 0.686 1.694 1.479 Vibration 3 0.686 1.692 1.474 Vibration 4 0.686 1.692 1.473 Vibration 5 0.736 1.552 1.116 Vibration 6 0.736 1.551 1.114 Vibration 7 0.816 1.344 0.772 Vibration 8 0.816 1.343 0.772 Vibration 9 0.816 1.343 0.771 Q Log10(Q) Ln(Q) Total Bot 0.809326D-62 -62.091876 -142.971829 Total V=0 0.203284D+14 13.308104 30.643041 Vib (Bot) 0.368666D-74 -74.433367 -171.389161 Vib (Bot) 1 0.111341D+01 0.046657 0.107431 Vib (Bot) 2 0.661593D+00 -0.179409 -0.413104 Vib (Bot) 3 0.659581D+00 -0.180732 -0.416150 Vib (Bot) 4 0.658975D+00 -0.181131 -0.417069 Vib (Bot) 5 0.506641D+00 -0.295300 -0.679953 Vib (Bot) 6 0.506024D+00 -0.295829 -0.681172 Vib (Bot) 7 0.372176D+00 -0.429252 -0.988389 Vib (Bot) 8 0.372103D+00 -0.429337 -0.988586 Vib (Bot) 9 0.371777D+00 -0.429717 -0.989460 Vib (V=0) 0.926004D+01 0.966613 2.225709 Vib (V=0) 1 0.172053D+01 0.235662 0.542632 Vib (V=0) 2 0.132928D+01 0.123617 0.284638 Vib (V=0) 3 0.132768D+01 0.123092 0.283430 Vib (V=0) 4 0.132719D+01 0.122934 0.283066 Vib (V=0) 5 0.121182D+01 0.083437 0.192122 Vib (V=0) 6 0.121138D+01 0.083280 0.191759 Vib (V=0) 7 0.112331D+01 0.050499 0.116279 Vib (V=0) 8 0.112327D+01 0.050483 0.116240 Vib (V=0) 9 0.112307D+01 0.050408 0.116068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250701D+08 7.399156 17.037186 Rotational 0.875658D+05 4.942335 11.380146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001978 -0.000000184 0.000001819 2 1 0.000002777 -0.000001569 -0.000001999 3 1 -0.000000697 -0.000001076 -0.000000785 4 1 0.000001443 0.000001607 0.000002792 5 6 0.000000869 -0.000005112 0.000006201 6 1 -0.000000088 0.000006450 -0.000003660 7 1 -0.000002371 0.000002659 -0.000004433 8 1 0.000001322 -0.000001700 0.000001676 9 6 -0.000001013 0.000006535 -0.000004923 10 1 0.000000635 0.000001068 0.000001031 11 1 0.000002760 -0.000005369 0.000001822 12 1 0.000000817 -0.000002987 0.000001939 13 6 0.000002590 -0.000001413 -0.000000479 14 1 0.000001287 0.000000115 0.000003857 15 1 -0.000000443 -0.000000269 -0.000006213 16 1 -0.000001028 0.000001302 0.000002858 17 7 -0.000006883 -0.000000058 -0.000001502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006883 RMS 0.000002953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008012 RMS 0.000002456 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00157 0.00388 0.00390 0.00391 0.04759 Eigenvalues --- 0.04760 0.04760 0.04865 0.04866 0.04867 Eigenvalues --- 0.04925 0.04927 0.05256 0.05259 0.05267 Eigenvalues --- 0.12569 0.12569 0.12573 0.13271 0.13299 Eigenvalues --- 0.14360 0.16759 0.16767 0.16767 0.18150 Eigenvalues --- 0.18157 0.18157 0.19877 0.19881 0.29110 Eigenvalues --- 0.29112 0.29127 0.33022 0.34961 0.34962 Eigenvalues --- 0.34963 0.35057 0.35060 0.35162 0.35164 Eigenvalues --- 0.35165 0.35556 0.35557 0.35558 0.35658 Angle between quadratic step and forces= 71.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016548 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R2 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R3 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R4 2.85340 0.00000 0.00000 -0.00001 -0.00001 2.85340 R5 2.06052 0.00000 0.00000 -0.00002 -0.00002 2.06051 R6 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06052 R7 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R8 2.85340 0.00000 0.00000 0.00000 0.00000 2.85340 R9 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R10 2.06052 0.00000 0.00000 -0.00001 -0.00001 2.06051 R11 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R12 2.85340 0.00000 0.00000 0.00000 0.00000 2.85340 R13 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 R14 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R15 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R16 2.85340 0.00000 0.00000 0.00002 0.00002 2.85342 A1 1.92042 0.00000 0.00000 0.00001 0.00001 1.92044 A2 1.92043 0.00000 0.00000 -0.00002 -0.00002 1.92041 A3 1.90074 0.00000 0.00000 0.00003 0.00003 1.90076 A4 1.92042 0.00000 0.00000 0.00000 0.00000 1.92043 A5 1.90073 0.00000 0.00000 0.00002 0.00002 1.90075 A6 1.90074 -0.00001 0.00000 -0.00004 -0.00004 1.90070 A7 1.92042 0.00001 0.00000 0.00003 0.00003 1.92045 A8 1.92043 0.00000 0.00000 0.00001 0.00001 1.92044 A9 1.90075 -0.00001 0.00000 -0.00005 -0.00005 1.90070 A10 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A11 1.90074 0.00000 0.00000 -0.00003 -0.00003 1.90071 A12 1.90074 0.00001 0.00000 0.00003 0.00003 1.90076 A13 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A14 1.92042 0.00000 0.00000 0.00000 0.00000 1.92042 A15 1.90074 0.00000 0.00000 0.00000 0.00000 1.90074 A16 1.92042 0.00000 0.00000 0.00003 0.00003 1.92045 A17 1.90075 -0.00001 0.00000 -0.00004 -0.00004 1.90072 A18 1.90074 0.00000 0.00000 -0.00002 -0.00002 1.90072 A19 1.92042 0.00000 0.00000 0.00001 0.00001 1.92043 A20 1.92042 0.00000 0.00000 -0.00002 -0.00002 1.92040 A21 1.90073 0.00000 0.00000 0.00001 0.00001 1.90074 A22 1.92043 0.00000 0.00000 0.00003 0.00003 1.92046 A23 1.90075 0.00000 0.00000 -0.00002 -0.00002 1.90073 A24 1.90074 0.00000 0.00000 -0.00001 -0.00001 1.90073 A25 1.91064 0.00000 0.00000 0.00003 0.00003 1.91067 A26 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91063 A27 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91062 A28 1.91063 0.00000 0.00000 0.00003 0.00003 1.91066 A29 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A30 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 D1 -1.04707 0.00000 0.00000 0.00002 0.00002 -1.04704 D2 -3.14146 0.00000 0.00000 -0.00003 -0.00003 -3.14149 D3 1.04733 0.00000 0.00000 0.00000 0.00000 1.04733 D4 1.04733 0.00000 0.00000 0.00006 0.00006 1.04739 D5 -1.04707 0.00000 0.00000 0.00001 0.00001 -1.04705 D6 -3.14146 0.00000 0.00000 0.00004 0.00004 -3.14142 D7 -3.14147 0.00000 0.00000 0.00005 0.00005 -3.14141 D8 1.04732 0.00000 0.00000 0.00001 0.00001 1.04733 D9 -1.04707 0.00000 0.00000 0.00004 0.00004 -1.04704 D10 1.04723 0.00000 0.00000 0.00032 0.00032 1.04754 D11 -3.14156 0.00000 0.00000 0.00035 0.00035 -3.14122 D12 -1.04717 0.00000 0.00000 0.00033 0.00033 -1.04684 D13 -3.14156 0.00000 0.00000 0.00031 0.00031 -3.14125 D14 -1.04717 0.00000 0.00000 0.00034 0.00034 -1.04682 D15 1.04723 0.00000 0.00000 0.00033 0.00033 1.04756 D16 -1.04717 0.00000 0.00000 0.00032 0.00032 -1.04686 D17 1.04722 0.00000 0.00000 0.00034 0.00034 1.04757 D18 -3.14157 0.00000 0.00000 0.00033 0.00033 -3.14124 D19 3.14159 0.00000 0.00000 0.00020 0.00020 -3.14139 D20 1.04719 0.00000 0.00000 0.00016 0.00016 1.04734 D21 -1.04720 0.00000 0.00000 0.00017 0.00017 -1.04703 D22 -1.04720 0.00000 0.00000 0.00020 0.00020 -1.04700 D23 3.14159 0.00000 0.00000 0.00015 0.00015 -3.14145 D24 1.04720 0.00000 0.00000 0.00017 0.00017 1.04736 D25 1.04720 0.00000 0.00000 0.00021 0.00021 1.04741 D26 -1.04720 0.00000 0.00000 0.00016 0.00016 -1.04704 D27 -3.14159 0.00000 0.00000 0.00018 0.00018 -3.14141 D28 -1.04706 0.00000 0.00000 -0.00028 -0.00028 -1.04734 D29 1.04734 0.00000 0.00000 -0.00026 -0.00026 1.04707 D30 -3.14146 0.00000 0.00000 -0.00025 -0.00025 3.14148 D31 1.04732 0.00000 0.00000 -0.00027 -0.00027 1.04706 D32 -3.14146 0.00000 0.00000 -0.00026 -0.00026 3.14147 D33 -1.04707 0.00000 0.00000 -0.00024 -0.00024 -1.04731 D34 -3.14145 0.00000 0.00000 -0.00025 -0.00025 3.14149 D35 -1.04705 0.00000 0.00000 -0.00024 -0.00024 -1.04729 D36 1.04734 0.00000 0.00000 -0.00023 -0.00023 1.04712 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000580 0.000060 NO RMS Displacement 0.000165 0.000040 NO Predicted change in Energy=-4.954706D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31+G(d,p)\C4H12N1(1+)\SCAN-USER-1\1 9-Nov-2012\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31+G(d,p) Freq\\[N(CH3)4]+ FREQ\\1,1\C,-0.0102715193,-0.8238580338,-1 .2653780286\H,0.7333277701,-1.6164288966,-1.1769455941\H,-1.0026586555 ,-1.2558322672,-1.3976343501\H,0.2313062987,-0.1775529411,-2.109686249 \C,-0.3331143551,-0.8833560262,1.1784194559\H,0.4130392279,-1.67538015 35,1.2483049486\H,-0.3231823155,-0.2796802179,2.086389491\H,-1.3230077 175,-1.3150071544,1.0276966473\C,-1.0262257696,1.1022648202,-0.1087437 903\H,-1.0110137629,1.6908765128,0.8089879475\H,-0.7770836409,1.734010 1626,-0.9618300631\H,-2.0108783076,0.6555848241,-0.2496977352\C,1.3695 764416,0.6048951616,0.1956468264\H,2.1028226568,-0.1984249879,0.272812 9099\H,1.6005236699,1.2405043212,-0.6596849467\H,1.3666722969,1.197161 1848,1.1111466767\N,-0.0000093178,-0.0000153088,-0.0000141462\\Version =EM64L-G09RevC.01\State=1-A\HF=-214.1830155\RMSD=1.433e-09\RMSF=2.953e -06\ZeroPoint=0.1639247\Thermal=0.1705682\Dipole=0.0000049,0.0000002,- 0.0000048\DipoleDeriv=0.070401,0.0013764,0.0021214,0.0013791,0.1812623 ,0.1702985,0.0021242,0.1702916,0.3319315,0.0428914,0.0651673,-0.018698 5,0.0423604,0.051345,-0.016369,-0.0532327,0.0231538,0.0534447,-0.00861 47,-0.0433153,-0.0026265,-0.0134402,0.0876895,-0.028151,0.0434529,-0.0 120721,0.0686053,0.1033849,-0.0217386,0.0215001,-0.0288101,0.0075835,0 .058274,0.0099447,0.002675,0.0367411,0.0885055,0.0481175,-0.0641507,0. 0480835,0.1978212,-0.1700226,-0.0641245,-0.170032,0.2972315,0.0248952, 0.0681691,0.0143018,0.0342516,0.051032,0.0259257,0.0474679,-0.0060979, 0.0717586,0.1069787,-0.0195242,-0.0031985,-0.0124662,0.0108598,-0.0648 584,0.0083372,-0.0092387,0.029843,0.0072532,-0.0447426,-0.0162863,-0.0 179022,0.0860439,0.0251915,-0.0609827,0.0016074,0.0543692,0.2424005,-0 .1847923,0.0182409,-0.1847709,0.2688243,-0.0195643,0.0182083,-0.019535 3,0.0722985,0.0770166,0.0054131,-0.050033,0.028227,0.0687403,-0.014523 ,-0.015501,-0.0540404,0.0019334,0.0554332,-0.0119437,0.0638037,0.02196 38,0.0651268,0.0237578,0.0306465,0.0557757,0.0271359,0.019116,-0.00839 91,-0.0123043,-0.0651296,0.0198254,-0.0108086,-0.0136815,-0.003307,0.1 087366,0.3767968,0.1353388,0.0437833,0.135353,0.1301803,0.0193323,0.04 37631,0.0193062,0.0766467,0.0457789,-0.0016068,-0.008609,0.0551148,-0. 0076855,0.0043942,-0.0072261,-0.0031013,0.1096042,0.0644506,-0.0005852 ,-0.0395829,-0.0274255,0.0726102,0.0391836,0.005112,0.0627749,0.010614 1,0.0521916,0.0131144,0.0517269,-0.0167429,0.0775501,-0.0420109,0.0056 487,-0.0580998,0.0179423,-0.3688793,-0.0000488,0.0000114,-0.0000455,-0 .3688093,-0.0000497,0.0000429,-0.00006,-0.3688366\Polar=50.5301578,-0. 0001488,50.5300047,-0.0000712,-0.0000146,50.5300711\PG=C01 [X(C4H12N1) ]\NImag=0\\0.63720600,-0.00079264,0.57254762,-0.00125000,-0.09936231,0 .48460673,-0.18372998,0.14073521,-0.01779715,0.19047558,0.13570409,-0. 19365912,0.01837401,-0.14986719,0.20802035,-0.02540923,0.02707876,-0.0 5348952,0.02109366,-0.01635373,0.05907976,-0.28750497,-0.10149138,-0.0 2896877,-0.01600971,-0.00940043,-0.00122688,0.30207210,-0.09492323,-0. 09094260,-0.01135307,0.02131144,0.01202830,0.00318740,0.10748658,0.096 27456,-0.01881595,-0.00780337,-0.05238491,-0.00266769,-0.00041871,0.00 008089,0.02867324,0.01769843,0.05921790,-0.06456327,-0.03807150,0.0485 7743,0.00652477,0.01246099,-0.01795402,-0.00374540,-0.01660719,0.02285 742,0.06248281,-0.03963633,-0.15749854,0.13694138,-0.00720350,-0.01099 294,0.01638360,-0.00036227,-0.00593452,0.00850606,0.04133402,0.1637130 6,0.04604088,0.12469955,-0.20882313,0.00021461,0.00084375,0.00057179,- 0.00090681,-0.00288768,0.00578391,-0.05145826,-0.13499312,0.23147128,0 .00098303,0.00101397,0.00272398,-0.00013861,-0.00038251,0.00077199,0.0 0023967,0.00012003,-0.00179695,-0.00017389,-0.00012101,-0.00064744,0.6 2662213,0.00403242,0.01424755,-0.01026194,0.00011735,0.00031915,-0.001 78527,0.00035400,0.00014883,-0.00121611,0.00012009,-0.00255044,-0.0047 3552,-0.02807386,0.56284142,0.00764821,0.01346811,-0.03705734,-0.00038 770,0.00146335,0.00167371,0.00057095,0.00133496,0.00146399,-0.00025353 ,-0.00283529,-0.00287126,0.03744299,0.09921731,0.50484135,0.00008568,- 0.00035259,-0.00004720,0.00042000,-0.00004362,-0.00014399,-0.00019841, 0.00021075,-0.00000557,0.00007641,-0.00027625,-0.00009095,-0.18757332, 0.14369176,-0.01103273,0.19410290,0.00006629,0.00030881,-0.00156771,-0 .00010313,0.00065651,0.00017150,-0.00010021,0.00005321,0.00012873,-0.0 0020869,0.00006466,-0.00003951,0.13621182,-0.19281964,0.01059293,-0.14 963483,0.20792439,-0.00120637,0.00169250,0.00146619,0.00044990,-0.0001 4448,-0.00072287,-0.00006226,-0.00008982,-0.00019647,0.00014466,-0.000 23310,0.00014425,-0.00372225,0.00354343,-0.05042895,0.00770289,-0.0157 8349,0.05549206,-0.00056905,-0.00113963,0.00079777,0.00009772,-0.00020 378,-0.00016884,0.00024417,0.00010820,0.00023711,0.00065396,0.00023391 ,0.00044190,-0.05051858,-0.00347652,-0.00528934,0.00161384,0.01144420, 0.01893562,0.04798309,-0.00089847,-0.00291184,0.00269111,-0.00033046,0 .00005495,0.00014896,0.00020229,-0.00012670,0.00013650,-0.00002886,0.0 0119701,0.00110258,-0.00191697,-0.14464531,-0.13883077,-0.00262277,-0. 01017261,-0.01832220,0.00408114,0.15045721,0.00119255,0.00459090,-0.00 211370,0.00006206,-0.00001909,0.00013258,-0.00004726,0.00004719,0.0001 6810,0.00001223,-0.00096627,-0.00101464,-0.00273022,-0.12659357,-0.235 68766,-0.00005969,0.00167360,0.00465716,0.00142040,0.13651408,0.259159 28,0.00001645,0.00007332,-0.00095010,-0.00021913,-0.00006821,0.0000558 9,0.00049699,0.00010125,0.00048161,0.00028431,0.00022947,0.00009031,-0 .28238615,-0.09956194,-0.03791935,-0.01597778,-0.00920997,-0.00352924, 0.00249572,0.00191007,0.00009707,0.29867132,0.00039034,0.00015464,-0.0 0133423,0.00017959,0.00005428,0.00015215,0.00011625,0.00056370,0.00006 160,0.00012898,-0.00011938,-0.00002855,-0.09366937,-0.09055154,-0.0155 2907,0.02128166,0.01206022,0.00301575,-0.01558118,-0.00553897,-0.00177 118,0.10785460,0.09657883,0.00140864,0.00119811,0.00168804,0.00000945, -0.00014035,-0.00017893,-0.00016017,0.00002830,-0.00071723,-0.00019858 ,-0.00009229,0.00012031,-0.04775470,-0.02072046,-0.05788868,-0.0005989 0,-0.00146727,0.00002232,-0.02448591,-0.00870855,-0.00085155,0.0412206 3,0.01270990,0.06233363,-0.00063098,0.00634345,0.00657312,0.00033491,- 0.00143504,-0.00119142,0.00079373,-0.00192694,-0.00137675,-0.00003959, -0.00034405,-0.00082257,0.00638093,0.00022871,-0.00519529,-0.00031744, -0.00234499,0.00237446,-0.00002765,-0.00067275,0.00067389,0.00060507,- 0.00188866,0.00131684,0.53683736,0.01607693,-0.02227679,-0.00754742,-0 .00065501,-0.00074180,-0.00190999,0.00068344,0.00054767,0.00116483,-0. 00059121,0.00144381,0.00197078,0.01467067,-0.02385182,0.01056441,-0.00 118729,-0.00098561,0.00185871,-0.00002885,0.00149096,-0.00200842,0.001 00499,0.00062076,-0.00093988,0.10781317,0.52145179,0.02130555,-0.02441 888,0.00107940,-0.00001122,-0.00325969,-0.00518770,0.00067178,0.000163 97,0.00052280,0.00072452,-0.00114194,0.00045533,-0.01931906,0.02420706 ,-0.00430792,0.00124213,0.00295197,-0.00429168,-0.00085764,0.00105198, 0.00040110,-0.00060972,-0.00066750,0.00063670,-0.01066165,0.01140060,0 .63617558,-0.00341867,0.00262797,-0.00154322,0.00056930,0.00092102,0.0 0123515,0.00020878,0.00031338,0.00002218,-0.00010246,-0.00009258,-0.00 014518,0.00022547,-0.00091030,0.00102917,-0.00013682,-0.00011575,0.000 08550,0.00037465,0.00008991,-0.00027150,-0.00003276,-0.00004193,-0.000 30633,-0.05057670,-0.00842842,-0.01290916,0.05329281,0.00340694,-0.002 65436,0.00223336,0.00007233,-0.00036642,-0.00143166,0.00000519,0.00014 196,0.00019766,0.00011027,0.00011707,-0.00016617,-0.00023248,0.0006675 8,-0.00219842,-0.00008256,0.00026176,0.00030471,0.00036394,-0.00030801 ,0.00087147,-0.00005118,-0.00022787,0.00003333,-0.00340699,-0.12579569 ,-0.11993758,-0.00137437,0.13812817,-0.00036309,0.00088336,0.00047794, -0.00005034,0.00003902,0.00063331,-0.00002366,0.00017166,-0.00006583,- 0.00025919,0.00004311,0.00027043,-0.00044306,0.00089798,0.00096742,0.0 0005004,-0.00000384,0.00016061,-0.00024280,0.00027266,0.00026788,0.000 07433,-0.00003312,-0.00008168,-0.00532164,-0.12864979,-0.25454781,0.00 824707,0.13508068,0.26618491,0.00043445,-0.00059233,-0.00122006,-0.000 08223,-0.00010765,-0.00015420,-0.00009324,-0.00006251,0.00030005,0.000 22354,0.00016144,0.00027304,-0.00367593,0.00273573,0.00057740,0.000866 77,0.00096256,-0.00113510,-0.00017871,-0.00008111,0.00001961,0.0001874 1,0.00034461,0.00006442,-0.06836622,-0.04412545,0.06005354,0.00036252, 0.00031632,-0.00178973,0.07131130,-0.00079894,0.00060935,0.00203762,0. 00000266,0.00027690,-0.00030862,-0.00003374,-0.00022756,-0.00005587,0. 00057927,-0.00026141,-0.00076892,0.00389354,-0.00253469,-0.00142497,-0 .00029901,-0.00043696,0.00135681,0.00005457,0.00011204,0.00017751,0.00 005229,0.00015756,-0.00017956,-0.03664998,-0.13783467,0.12004710,0.004 01752,0.01288109,-0.01375532,0.03613714,0.15128636,0.00026314,-0.00110 712,0.00081493,-0.00011522,-0.00001864,0.00009033,-0.00007843,0.000010 53,-0.00002254,0.00026505,-0.00027290,0.00035146,-0.00055436,-0.000331 80,0.00061655,0.00009871,0.00016520,0.00040691,0.00014186,-0.00007611, 0.00035310,0.00009557,-0.00007448,-0.00005922,0.05276080,0.12711564,-0 .22461038,0.00661107,0.01580597,-0.01714578,-0.05800771,-0.13581425,0. 23492598,0.00026672,-0.00163965,-0.00098866,0.00036697,0.00013556,0.00 004789,0.00039044,0.00070600,0.00044552,-0.00013577,0.00009120,0.00011 532,0.00031337,-0.00159785,0.00094034,0.00030584,0.00013724,0.00008405 ,-0.00005465,0.00012585,-0.00010920,0.00055300,0.00054279,-0.00032425, -0.27141043,-0.10366020,-0.03169848,0.00276903,0.00012378,0.00052363,- 0.00343839,-0.00245488,-0.00123336,0.29536949,0.00095413,0.00136083,0. 00115472,-0.00008091,0.00007333,0.00014300,0.00012875,-0.00030134,-0.0 0029849,-0.00014529,-0.00015989,-0.00017385,0.00126138,0.00142651,-0.0 0080252,-0.00005280,0.00008170,-0.00015024,-0.00017577,-0.00016239,0.0 0012807,0.00005318,-0.00031877,0.00028325,-0.11616222,-0.10438599,-0.0 1666206,-0.01462419,-0.00541310,0.00024062,-0.01517707,-0.00577829,-0. 00455375,0.11025721,0.10982030,0.00113786,0.00018344,0.00023307,-0.000 15101,0.00003595,-0.00015523,0.00023049,-0.00054513,0.00022772,0.00017 886,0.00012341,-0.00005027,-0.00104918,-0.00055391,0.00013117,0.000273 06,0.00000995,-0.00010103,-0.00018505,-0.00009939,-0.00012374,-0.00014 094,0.00066947,0.00012617,-0.03202070,-0.01501735,-0.05506801,-0.02462 181,-0.01018240,-0.00125546,0.02324586,0.00949875,0.00531907,0.0354639 3,0.01608428,0.05239582,-0.00272432,-0.00758126,-0.00962498,0.00090053 ,0.00158820,0.00174819,0.00080851,0.00148235,0.00172702,0.00044346,0.0 0097994,0.00150058,-0.01258873,-0.01179162,0.00759647,0.00121962,0.001 81995,-0.00153718,0.00051996,0.00086425,-0.00144277,0.00089842,0.00070 104,-0.00017585,-0.03504371,-0.00182106,-0.00482752,0.00140243,-0.0017 0263,-0.00027372,0.00164626,-0.00174130,0.00058887,-0.00103392,0.00247 118,-0.00004534,0.45852246,-0.02032519,-0.01172098,-0.00886411,-0.0011 0524,0.00017752,0.00028938,0.00046199,-0.00160073,-0.00236063,0.000545 95,0.00091471,0.00164994,-0.02326123,-0.01271464,0.00260310,-0.0010064 4,0.00023390,-0.00059027,0.00089586,0.00095564,-0.00143181,-0.00021662 ,-0.00187253,0.00254381,0.02235271,0.01268114,0.00323863,0.00117115,0. 00027998,0.00043752,0.00130303,0.00029422,-0.00009986,0.00440866,-0.00 433629,0.00048248,-0.07896910,0.60237271,-0.02929198,-0.01573077,-0.00 737153,-0.00040675,0.00083729,0.00077906,0.00015287,-0.00291104,-0.004 80346,-0.00116244,-0.00057662,0.00049223,0.02669039,0.01267293,0.00345 841,0.00048206,-0.00039631,0.00040507,0.00121197,0.00084118,0.00037606 ,0.00135208,0.00334940,-0.00462135,-0.00423790,0.00003913,0.00055815,0 .00157393,-0.00027053,0.00016551,-0.00110672,-0.00017532,-0.00008306,0 .00000181,0.00022638,-0.00022512,-0.02552722,-0.01126327,0.63361591,0. 00058160,0.00179013,0.00135705,0.00021492,-0.00071575,-0.00047277,0.00 023407,-0.00021546,0.00012131,-0.00004762,-0.00015818,-0.00016586,0.00 068116,0.00204866,-0.00114435,-0.00001817,-0.00087554,0.00042608,-0.00 012320,-0.00011856,0.00015997,0.00030661,-0.00023112,-0.00002441,-0.00 396495,-0.00451406,-0.00060303,0.00010276,-0.00008371,0.00011381,0.000 09638,-0.00002089,-0.00013871,-0.00092920,0.00149791,-0.00017354,-0.16 737183,0.13170393,-0.01220323,0.18818744,-0.00084025,0.00100744,0.0004 4746,-0.00024647,0.00006731,-0.00016163,-0.00004119,0.00014380,0.00012 933,0.00014812,-0.00017218,-0.00007415,-0.00075056,0.00106406,-0.00061 162,-0.00029352,0.00004525,0.00008302,0.00011591,-0.00016750,0.0001058 4,0.00000201,0.00014614,-0.00012080,-0.00257691,-0.00131016,-0.0003664 2,-0.00021392,-0.00000896,0.00022941,-0.00015334,0.00001427,-0.0002870 0,-0.00061253,0.00112858,-0.00006959,0.14419454,-0.21177996,0.01509810 ,-0.14509494,0.22051214,-0.00083256,0.00103370,0.00027408,-0.00041729, -0.00060427,0.00001591,0.00025135,-0.00009557,-0.00009262,-0.00011938, 0.00015710,-0.00012353,0.00092078,-0.00048048,0.00010653,0.00039080,0. 00038517,0.00028025,0.00012436,-0.00019832,-0.00005058,-0.00014481,0.0 0005051,-0.00016802,-0.00055676,-0.00062286,-0.00031967,-0.00016950,0. 00020390,0.00019083,0.00013773,-0.00022644,0.00017477,-0.00022530,0.00 020941,0.00063687,-0.01191013,0.01345502,-0.05172285,0.01504335,-0.014 92849,0.04897172,0.00067111,0.00072815,0.00187205,-0.00002509,-0.00001 254,-0.00029718,-0.00000684,0.00023135,-0.00001958,0.00011033,-0.00021 690,-0.00061192,-0.00539266,-0.00120300,-0.00253012,0.00008817,-0.0002 7998,-0.00008069,-0.00006951,0.00017887,-0.00005961,0.00004491,-0.0012 6450,0.00156418,0.00140558,-0.00179221,0.00141660,-0.00018247,0.000161 67,0.00001338,-0.00066484,0.00038798,-0.00047217,0.00019707,0.00015710 ,-0.00022031,-0.05918813,-0.02609245,0.03579836,0.00706815,0.01133696, -0.01760208,0.06874010,0.00024951,0.00009940,0.00154194,-0.00003912,-0 .00023558,0.00007035,0.00019582,0.00016345,-0.00031018,-0.00050986,0.0 0003903,-0.00073068,-0.00211977,-0.00039506,-0.00158918,0.00003054,0.0 0029584,-0.00015482,-0.00000772,0.00006602,0.00018921,-0.00026541,0.00 005358,0.00077908,0.00127693,0.00032062,-0.00032315,-0.00006590,0.0000 5586,-0.00014738,0.00015844,0.00057360,-0.00001533,0.00000038,-0.00005 899,-0.00014685,-0.03200943,-0.14301310,0.12594410,-0.00559011,-0.0110 8273,0.01785484,0.03824011,0.15057768,-0.00074081,-0.00072623,0.001075 41,0.00007757,-0.00001533,-0.00007884,0.00006406,-0.00001050,0.0001291 2,-0.00038279,-0.00018598,0.00015927,-0.00100209,-0.00078300,0.0001923 6,-0.00008243,-0.00011912,-0.00009897,-0.00026442,0.00004421,0.0002888 8,-0.00009939,-0.00009814,0.00073772,-0.00028241,-0.00031608,0.0001219 4,0.00006703,0.00016022,-0.00021203,0.00015262,-0.00011588,0.00045455, 0.00001668,-0.00027717,0.00014731,0.04562943,0.13113230,-0.22870877,0. 00000505,-0.00116648,0.00011781,-0.04485204,-0.13834570,0.23827270,-0. 00587688,-0.00143986,0.00081804,0.00003686,-0.00030820,0.00010084,0.00 046689,-0.00116461,-0.00169140,-0.00012804,0.00018518,-0.00004214,0.00 097691,0.00060851,-0.00186094,-0.00008173,-0.00002512,0.00029581,-0.00 011536,-0.00027393,0.00051997,0.00001134,0.00022009,-0.00000328,0.0016 1356,-0.00174872,-0.00110446,-0.00068927,0.00032254,0.00019149,-0.0001 6402,0.00019604,0.00000804,0.00014208,0.00007047,0.00022195,-0.0502586 7,0.00878260,0.01342400,0.00212946,0.00983788,0.01877147,0.00061102,0. 00469888,0.00447933,0.05764433,-0.00246145,-0.00048529,0.00093344,-0.0 0001770,0.00028352,0.00017374,-0.00005275,0.00009684,-0.00084265,0.000 03315,0.00007671,-0.00019792,0.00061448,0.00013086,-0.00146766,-0.0000 1525,-0.00022938,-0.00008683,-0.00068605,0.00000029,0.00055861,0.00011 236,0.00014519,0.00035196,0.00111060,0.00029144,0.00064880,0.00016346, 0.00056320,0.00006073,-0.00010051,0.00005490,0.00013967,-0.00003532,-0 .00007988,0.00012969,0.00220177,-0.13050780,-0.12469747,-0.00071051,-0 .01029207,-0.01931043,0.00077703,0.01263412,0.01631976,0.00068297,0.13 701825,-0.00075600,0.00038381,0.00076719,0.00011747,0.00005870,-0.0000 3512,0.00002338,-0.00024402,0.00027252,0.00015453,-0.00000816,0.000336 66,0.00073685,0.00086460,0.00073972,-0.00008164,-0.00000364,-0.0000248 4,0.00028336,0.00012278,0.00041732,-0.00009027,0.00007124,0.00012901,0 .00073229,-0.00013370,-0.00005366,-0.00046078,0.00021851,0.00047300,-0 .00005737,-0.00009995,-0.00022933,-0.00002210,0.00029481,0.00022268,0. 00327942,-0.12823142,-0.25012552,0.00049089,0.00333682,0.00426248,0.00 043594,-0.01412097,-0.01714181,-0.00455888,0.13808565,0.26293426,-0.09 122693,-0.00021135,-0.00032930,0.00026319,0.01173504,0.02196490,0.0016 0323,-0.01717137,-0.02849157,-0.00186354,0.00519592,0.00621449,-0.0939 7481,-0.00732213,0.00980783,0.00552444,0.01225616,-0.01922589,-0.00232 639,-0.00050852,0.00056250,-0.00595573,-0.01908321,0.02844822,-0.11759 349,0.02830327,-0.00281219,-0.00416862,0.00205094,-0.00044654,0.001534 96,-0.00332226,-0.00023316,-0.02367164,0.02956697,-0.00214413,-0.13815 233,-0.02064963,-0.00675123,-0.02714759,-0.01481178,-0.00366203,-0.013 40687,-0.00424329,-0.00278541,-0.00631849,-0.00161630,-0.00022709,0.51 688061,-0.00020415,-0.10818610,-0.02606425,-0.00276984,-0.01601627,-0. 02584793,0.00184765,-0.01102889,-0.01471715,0.00070176,0.01012321,0.01 452947,-0.00725811,-0.11078281,0.02604536,-0.00934778,-0.01734206,0.02 370033,0.00400176,0.00969922,-0.01206614,-0.00202022,-0.01190584,0.014 44141,0.02828294,-0.12166566,0.00306711,0.01656297,-0.01832228,0.00423 270,0.01828070,-0.01918671,-0.00058578,-0.00652824,0.00710368,-0.00060 281,-0.02068682,-0.10036379,-0.00298719,0.02128819,0.01068457,0.003117 22,-0.02133764,-0.01009373,-0.00549688,-0.02064471,-0.00970092,-0.0005 9507,-0.00016847,0.51698438,-0.00033083,-0.02606358,-0.13124287,-0.000 02035,-0.00067779,-0.00320912,0.00083611,-0.00450562,-0.00958389,-0.00 112651,-0.02084899,-0.02727409,0.00973232,0.02605876,-0.12594939,0.001 90341,0.00330184,-0.00716999,0.00789963,0.02330930,-0.02637958,0.00001 634,-0.00054374,-0.00122724,-0.00276433,0.00303138,-0.09156416,0.02155 638,-0.02092306,0.00351676,-0.02135338,0.01980731,-0.00135733,-0.00303 783,0.00415356,-0.00246102,-0.00670527,-0.00299079,-0.09218874,-0.0027 9161,-0.00164380,-0.00255398,0.02564517,0.00950472,0.00454336,-0.02956 986,-0.01079909,-0.00294457,0.00011060,-0.00017040,0.51704586\\0.00000 198,0.00000018,-0.00000182,-0.00000278,0.00000157,0.00000200,0.0000007 0,0.00000108,0.00000079,-0.00000144,-0.00000161,-0.00000279,-0.0000008 7,0.00000511,-0.00000620,0.00000009,-0.00000645,0.00000366,0.00000237, -0.00000266,0.00000443,-0.00000132,0.00000170,-0.00000168,0.00000101,- 0.00000653,0.00000492,-0.00000064,-0.00000107,-0.00000103,-0.00000276, 0.00000537,-0.00000182,-0.00000082,0.00000299,-0.00000194,-0.00000259, 0.00000141,0.00000048,-0.00000129,-0.00000012,-0.00000386,0.00000044,0 .00000027,0.00000621,0.00000103,-0.00000130,-0.00000286,0.00000688,0.0 0000006,0.00000150\\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 28 minutes 59.9 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 22:48:12 2012.