Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4336. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\sc4011\Desktop\aIonic liquids\N(CH3)4\tight convergence\n_ ch3_4_opt_631g_d_p_tight.chk %Nproc=4 Will use up to 4 processors via shared memory. %mem=5Gb Default route: MaxDisk=10GB ----------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.01639 1.29508 0. H -2.65972 1.79948 0.87365 H -2.65972 1.79948 -0.87365 H -4.08639 1.2951 0. C -3.01642 -0.88281 1.25741 H -2.65976 -1.89162 1.25741 H -2.65974 -0.37841 2.13106 H -4.08642 -0.88279 1.25741 C -3.01642 -0.88281 -1.2574 H -2.65977 -0.3784 -2.13106 H -2.65975 -1.89161 -1.25741 H -4.08642 -0.88281 -1.25739 C -0.96308 -0.15687 0. H -0.60641 0.34583 -0.87463 H -0.6064 0.34923 0.87267 H -0.60642 -1.16568 0.00196 N -2.50308 -0.15685 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,17) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,17) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,17) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! R16 R(13,17) 1.54 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,17) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,17) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,17) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,17) 109.4712 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.4713 estimate D2E/DX2 ! ! A20 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A21 A(14,13,17) 109.4712 estimate D2E/DX2 ! ! A22 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! A23 A(15,13,17) 109.4712 estimate D2E/DX2 ! ! A24 A(16,13,17) 109.4712 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4712 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4712 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.4712 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4712 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.4712 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 59.9999 estimate D2E/DX2 ! ! D2 D(2,1,17,9) 179.9998 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -60.0001 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 179.9999 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -60.0001 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 59.9999 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -60.0001 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 59.9999 estimate D2E/DX2 ! ! D9 D(4,1,17,13) 179.9999 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 180.0 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 60.0 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.0001 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -60.0 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 180.0 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 59.9999 estimate D2E/DX2 ! ! D16 D(8,5,17,1) 60.0 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -60.0 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9999 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9987 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9987 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0012 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9988 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0012 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9988 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0012 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9988 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9988 estimate D2E/DX2 ! ! D28 D(14,13,17,1) -60.1112 estimate D2E/DX2 ! ! D29 D(14,13,17,5) 179.8888 estimate D2E/DX2 ! ! D30 D(14,13,17,9) 59.8887 estimate D2E/DX2 ! ! D31 D(15,13,17,1) 59.8888 estimate D2E/DX2 ! ! D32 D(15,13,17,5) -60.1112 estimate D2E/DX2 ! ! D33 D(15,13,17,9) 179.8888 estimate D2E/DX2 ! ! D34 D(16,13,17,1) 179.8888 estimate D2E/DX2 ! ! D35 D(16,13,17,5) 59.8888 estimate D2E/DX2 ! ! D36 D(16,13,17,9) -60.1112 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 -3.016393 1.295082 0.000000 2 1 0 -2.659721 1.799480 0.873652 3 1 0 -2.659721 1.799480 -0.873652 4 1 0 -4.086393 1.295095 0.000000 5 6 0 -3.016417 -0.882806 1.257406 6 1 0 -2.659763 -1.891616 1.257406 7 1 0 -2.659741 -0.378407 2.131056 8 1 0 -4.086417 -0.882793 1.257410 9 6 0 -3.016423 -0.882808 -1.257403 10 1 0 -2.659770 -0.378397 -2.131055 11 1 0 -2.659751 -1.891611 -1.257414 12 1 0 -4.086423 -0.882814 -1.257389 13 6 0 -0.963078 -0.156868 -0.000003 14 1 0 -0.606407 0.345832 -0.874634 15 1 0 -0.606403 0.349226 0.872666 16 1 0 -0.606423 -1.165676 0.001955 17 7 0 -2.503078 -0.156850 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514810 2.732976 3.444314 2.732979 0.000000 6 H 3.444314 3.710992 4.262112 3.710994 1.070000 7 H 2.732978 2.514808 3.710992 3.062245 1.070000 8 H 2.732978 3.062241 3.710993 2.514811 1.070000 9 C 2.514809 3.444314 2.732978 2.732976 2.514809 10 H 2.732967 3.710985 2.514799 3.062226 3.444314 11 H 3.444314 4.262112 3.710988 3.710997 2.732987 12 H 2.732988 3.710999 3.062260 2.514819 2.732968 13 C 2.514809 2.732978 2.732976 3.444314 2.514809 14 H 2.733878 3.063607 2.515788 3.711656 3.444313 15 H 2.732076 2.513832 3.060878 3.710329 2.733879 16 H 3.444313 3.710531 3.711451 4.262112 2.732077 17 N 1.540000 2.148263 2.148263 2.148263 1.540000 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732977 3.444314 2.732978 0.000000 10 H 3.710997 4.262112 3.710988 1.070000 0.000000 11 H 2.514819 3.711000 3.062259 1.070000 1.747303 12 H 3.062227 3.710985 2.514799 1.070000 1.747303 13 C 2.732978 2.732977 3.444314 2.514810 2.732988 14 H 3.710531 3.711452 4.262111 2.732077 2.513842 15 H 3.063606 2.515789 3.711656 3.444314 3.710538 16 H 2.513832 3.060879 3.710330 2.733880 3.063622 17 N 2.148263 2.148263 2.148263 1.540000 2.148263 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.732968 3.444315 0.000000 14 H 3.060865 3.710335 1.070000 0.000000 15 H 3.711446 4.262112 1.070000 1.747303 0.000000 16 H 2.515780 3.711652 1.070000 1.747303 1.747303 17 N 2.148263 2.148263 1.540000 2.148263 2.148263 16 17 16 H 0.000000 17 N 2.148263 0.000000 Symmetry turned off by external request. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4684125 4.4684121 4.4684107 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 210.8242937097 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.41D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.175550383 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64892 -10.40919 -10.40918 -10.40918 -10.40916 Alpha occ. eigenvalues -- -1.17609 -0.92246 -0.92245 -0.92245 -0.81420 Alpha occ. eigenvalues -- -0.69461 -0.69461 -0.69461 -0.62284 -0.62284 Alpha occ. eigenvalues -- -0.58494 -0.58494 -0.58494 -0.57750 -0.57750 Alpha occ. eigenvalues -- -0.57750 Alpha virt. eigenvalues -- -0.13305 -0.07642 -0.06503 -0.06503 -0.06503 Alpha virt. eigenvalues -- -0.02728 -0.02728 -0.02727 -0.00422 -0.00422 Alpha virt. eigenvalues -- -0.00224 -0.00224 -0.00224 0.04390 0.04390 Alpha virt. eigenvalues -- 0.04390 0.28362 0.28362 0.28362 0.29124 Alpha virt. eigenvalues -- 0.29125 0.35879 0.45574 0.45574 0.45574 Alpha virt. eigenvalues -- 0.55073 0.55073 0.55073 0.63064 0.63065 Alpha virt. eigenvalues -- 0.63065 0.67941 0.67941 0.67941 0.68891 Alpha virt. eigenvalues -- 0.73889 0.74434 0.74435 0.74435 0.75233 Alpha virt. eigenvalues -- 0.75233 0.79521 0.79521 0.79521 1.04327 Alpha virt. eigenvalues -- 1.04327 1.25414 1.25415 1.25416 1.28720 Alpha virt. eigenvalues -- 1.28720 1.28720 1.56844 1.58955 1.58956 Alpha virt. eigenvalues -- 1.58956 1.63148 1.63148 1.66322 1.66324 Alpha virt. eigenvalues -- 1.66324 1.84098 1.84098 1.84098 1.84821 Alpha virt. eigenvalues -- 1.89539 1.89540 1.89540 1.89768 1.94452 Alpha virt. eigenvalues -- 1.94452 1.95061 1.95061 1.95062 2.12428 Alpha virt. eigenvalues -- 2.12429 2.12429 2.22158 2.22158 2.22158 Alpha virt. eigenvalues -- 2.40681 2.40682 2.44533 2.44533 2.44533 Alpha virt. eigenvalues -- 2.50330 2.51642 2.51642 2.51642 2.70666 Alpha virt. eigenvalues -- 2.70666 2.70667 2.72968 2.72968 2.77139 Alpha virt. eigenvalues -- 2.77139 2.77139 3.01245 3.08818 3.08818 Alpha virt. eigenvalues -- 3.08818 3.25135 3.25135 3.25135 3.26952 Alpha virt. eigenvalues -- 3.26952 3.26952 3.35691 3.35691 3.92049 Alpha virt. eigenvalues -- 4.28930 4.32959 4.32960 4.32960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904700 0.392621 0.392623 0.392625 -0.041122 0.003392 2 H 0.392621 0.496399 -0.024309 -0.024311 -0.002404 0.000004 3 H 0.392623 -0.024309 0.496399 -0.024313 0.003393 -0.000165 4 H 0.392625 -0.024311 -0.024313 0.496410 -0.002404 0.000004 5 C -0.041122 -0.002404 0.003393 -0.002404 4.904601 0.392624 6 H 0.003392 0.000004 -0.000165 0.000004 0.392624 0.496435 7 H -0.002403 0.002703 0.000004 -0.000330 0.392625 -0.024314 8 H -0.002403 -0.000331 0.000004 0.002703 0.392625 -0.024312 9 C -0.041122 0.003393 -0.002405 -0.002402 -0.041133 -0.002402 10 H -0.002403 0.000004 0.002703 -0.000331 0.003392 0.000004 11 H 0.003393 -0.000165 0.000004 0.000004 -0.002403 0.002703 12 H -0.002405 0.000004 -0.000330 0.002703 -0.002403 -0.000330 13 C -0.041114 -0.002412 -0.002397 0.003392 -0.041130 -0.002412 14 H -0.002400 -0.000329 0.002697 0.000003 0.003392 0.000004 15 H -0.002406 0.002708 -0.000332 0.000004 -0.002400 -0.000329 16 H 0.003392 0.000004 0.000004 -0.000165 -0.002406 0.002709 17 N 0.240203 -0.026907 -0.026912 -0.026906 0.240186 -0.026902 7 8 9 10 11 12 1 C -0.002403 -0.002403 -0.041122 -0.002403 0.003393 -0.002405 2 H 0.002703 -0.000331 0.003393 0.000004 -0.000165 0.000004 3 H 0.000004 0.000004 -0.002405 0.002703 0.000004 -0.000330 4 H -0.000330 0.002703 -0.002402 -0.000331 0.000004 0.002703 5 C 0.392625 0.392625 -0.041133 0.003392 -0.002403 -0.002403 6 H -0.024314 -0.024312 -0.002402 0.000004 0.002703 -0.000330 7 H 0.496440 -0.024317 0.003393 -0.000165 0.000004 0.000004 8 H -0.024317 0.496431 -0.002405 0.000004 -0.000330 0.002703 9 C 0.003393 -0.002405 4.904601 0.392623 0.392626 0.392625 10 H -0.000165 0.000004 0.392623 0.496441 -0.024314 -0.024315 11 H 0.000004 -0.000330 0.392626 -0.024314 0.496434 -0.024315 12 H 0.000004 0.002703 0.392625 -0.024315 -0.024315 0.496431 13 C -0.002396 0.003393 -0.041130 -0.002411 -0.002397 0.003393 14 H 0.000004 -0.000165 -0.002406 0.002708 -0.000332 0.000004 15 H 0.002698 0.000003 0.003392 0.000004 0.000004 -0.000165 16 H -0.000332 0.000004 -0.002400 -0.000329 0.002698 0.000003 17 N -0.026908 -0.026907 0.240186 -0.026903 -0.026906 -0.026907 13 14 15 16 17 1 C -0.041114 -0.002400 -0.002406 0.003392 0.240203 2 H -0.002412 -0.000329 0.002708 0.000004 -0.026907 3 H -0.002397 0.002697 -0.000332 0.000004 -0.026912 4 H 0.003392 0.000003 0.000004 -0.000165 -0.026906 5 C -0.041130 0.003392 -0.002400 -0.002406 0.240186 6 H -0.002412 0.000004 -0.000329 0.002709 -0.026902 7 H -0.002396 0.000004 0.002698 -0.000332 -0.026908 8 H 0.003393 -0.000165 0.000003 0.000004 -0.026907 9 C -0.041130 -0.002406 0.003392 -0.002400 0.240186 10 H -0.002411 0.002708 0.000004 -0.000329 -0.026903 11 H -0.002397 -0.000332 0.000004 0.002698 -0.026906 12 H 0.003393 0.000004 -0.000165 0.000003 -0.026907 13 C 4.904612 0.392628 0.392628 0.392621 0.240156 14 H 0.392628 0.496428 -0.024313 -0.024315 -0.026909 15 H 0.392628 -0.024313 0.496427 -0.024315 -0.026909 16 H 0.392621 -0.024315 -0.024315 0.496447 -0.026908 17 N 0.240156 -0.026909 -0.026909 -0.026908 6.781517 Mulliken charges: 1 1 C -0.195171 2 H 0.183329 3 H 0.183334 4 H 0.183312 5 C -0.195034 6 H 0.183288 7 H 0.183293 8 H 0.183301 9 C -0.195034 10 H 0.183288 11 H 0.183293 12 H 0.183301 13 C -0.195022 14 H 0.183300 15 H 0.183301 16 H 0.183287 17 N -0.419364 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354803 5 C 0.354847 9 C 0.354847 13 C 0.354865 17 N -0.419364 Electronic spatial extent (au): = 1401.1342 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0228 Y= -0.7534 Z= 0.0000 Tot= 12.0464 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6711 YY= -25.3047 ZZ= -25.4230 XY= 1.8858 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.0233 YY= -9.9525 ZZ= -10.0708 XY= 1.8858 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 117.7955 YYY= 13.5119 ZZZ= -0.0043 XYY= 62.2313 XXY= -0.7327 XXZ= 0.0000 XZZ= 62.5278 YZZ= 2.4205 YYZ= 0.0043 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -959.2989 YYYY= -178.0218 ZZZZ= -173.2899 XXXY= -18.4758 XXXZ= -0.0001 YYYX= -38.0222 YYYZ= -0.0020 ZZZX= 0.0018 ZZZY= 0.0006 XXYY= -214.7236 XXZZ= -214.8410 YYZZ= -57.8968 XXYZ= 0.0000 YYXZ= -0.0018 ZZXY= -1.1623 N-N= 2.108242937097D+02 E-N=-9.072956625270D+02 KE= 2.121356270054D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007587210 -0.021495944 -0.000004561 2 1 0.006342162 0.004153672 0.012721799 3 1 0.006344335 0.004155676 -0.012722386 4 1 -0.014440346 -0.003231701 -0.000001655 5 6 0.007595304 0.010785040 -0.018613728 6 1 0.006350145 -0.013087270 -0.002797616 7 1 0.006340563 0.008956813 0.009911563 8 1 -0.014431562 0.001583447 -0.002784876 9 6 0.007595327 0.010777050 0.018618129 10 1 0.006338184 0.008957260 -0.009909749 11 1 0.006352421 -0.013088514 0.002796225 12 1 -0.014431543 0.001580370 0.002786733 13 6 -0.022709840 -0.000027752 -0.000001458 14 1 0.001725058 0.007351096 -0.012735162 15 1 0.001726408 0.007385012 0.012716143 16 1 0.001707557 -0.014699634 0.000020901 17 7 0.000008616 -0.000054621 -0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.022709840 RMS 0.009604591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017550817 RMS 0.006969892 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04734 Eigenvalues --- 0.04734 0.04734 0.05715 0.05715 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.21193884D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03881341 RMS(Int)= 0.00033663 Iteration 2 RMS(Cart)= 0.00044951 RMS(Int)= 0.00010749 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R2 2.02201 0.01446 0.00000 0.03762 0.03762 2.05963 R3 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R4 2.91018 -0.01742 0.00000 -0.05860 -0.05860 2.85157 R5 2.02201 0.01445 0.00000 0.03760 0.03760 2.05960 R6 2.02201 0.01443 0.00000 0.03753 0.03753 2.05954 R7 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R8 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R9 2.02201 0.01443 0.00000 0.03753 0.03753 2.05953 R10 2.02201 0.01446 0.00000 0.03760 0.03760 2.05961 R11 2.02201 0.01443 0.00000 0.03755 0.03755 2.05955 R12 2.91018 -0.01750 0.00000 -0.05886 -0.05886 2.85132 R13 2.02201 0.01444 0.00000 0.03755 0.03755 2.05956 R14 2.02201 0.01444 0.00000 0.03756 0.03756 2.05956 R15 2.02201 0.01443 0.00000 0.03754 0.03754 2.05955 R16 2.91018 -0.01755 0.00000 -0.05903 -0.05903 2.85115 A1 1.91063 0.00323 0.00000 0.01868 0.01848 1.92911 A2 1.91063 0.00326 0.00000 0.01896 0.01876 1.92939 A3 1.91063 -0.00324 0.00000 -0.01881 -0.01900 1.89163 A4 1.91063 0.00326 0.00000 0.01895 0.01875 1.92938 A5 1.91063 -0.00323 0.00000 -0.01881 -0.01900 1.89163 A6 1.91063 -0.00327 0.00000 -0.01896 -0.01915 1.89148 A7 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A8 1.91063 0.00325 0.00000 0.01889 0.01869 1.92932 A9 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A10 1.91063 0.00326 0.00000 0.01903 0.01883 1.92946 A11 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A12 1.91063 -0.00323 0.00000 -0.01870 -0.01889 1.89174 A13 1.91063 0.00327 0.00000 0.01892 0.01872 1.92935 A14 1.91063 0.00326 0.00000 0.01903 0.01883 1.92947 A15 1.91063 -0.00328 0.00000 -0.01906 -0.01925 1.89138 A16 1.91063 0.00325 0.00000 0.01888 0.01868 1.92931 A17 1.91063 -0.00328 0.00000 -0.01907 -0.01927 1.89136 A18 1.91063 -0.00323 0.00000 -0.01870 -0.01889 1.89174 A19 1.91063 0.00330 0.00000 0.01915 0.01894 1.92958 A20 1.91063 0.00332 0.00000 0.01933 0.01912 1.92975 A21 1.91063 -0.00331 0.00000 -0.01921 -0.01941 1.89122 A22 1.91063 0.00332 0.00000 0.01932 0.01911 1.92974 A23 1.91063 -0.00330 0.00000 -0.01920 -0.01940 1.89123 A24 1.91063 -0.00334 0.00000 -0.01938 -0.01958 1.89105 A25 1.91063 0.00001 0.00000 0.00020 0.00020 1.91084 A26 1.91063 0.00001 0.00000 0.00020 0.00020 1.91084 A27 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91055 A28 1.91063 0.00000 0.00000 0.00008 0.00008 1.91071 A29 1.91063 -0.00001 0.00000 -0.00021 -0.00021 1.91043 A30 1.91063 -0.00001 0.00000 -0.00020 -0.00020 1.91043 D1 1.04719 -0.00001 0.00000 -0.00014 -0.00015 1.04705 D2 3.14159 0.00002 0.00000 0.00020 0.00020 -3.14139 D3 -1.04720 0.00001 0.00000 0.00003 0.00003 -1.04717 D4 3.14159 -0.00002 0.00000 -0.00031 -0.00031 3.14128 D5 -1.04720 0.00000 0.00000 0.00004 0.00004 -1.04716 D6 1.04720 -0.00001 0.00000 -0.00014 -0.00013 1.04706 D7 -1.04720 -0.00001 0.00000 -0.00023 -0.00023 -1.04743 D8 1.04719 0.00001 0.00000 0.00012 0.00012 1.04731 D9 3.14159 0.00000 0.00000 -0.00006 -0.00006 3.14154 D10 3.14159 0.00002 0.00000 0.00048 0.00048 -3.14112 D11 1.04720 -0.00001 0.00000 0.00005 0.00005 1.04725 D12 -1.04720 0.00001 0.00000 0.00038 0.00038 -1.04682 D13 -1.04720 0.00001 0.00000 0.00030 0.00030 -1.04690 D14 3.14159 -0.00002 0.00000 -0.00012 -0.00012 3.14147 D15 1.04720 0.00000 0.00000 0.00020 0.00021 1.04740 D16 1.04720 0.00002 0.00000 0.00048 0.00048 1.04768 D17 -1.04720 -0.00001 0.00000 0.00006 0.00006 -1.04714 D18 3.14159 0.00001 0.00000 0.00038 0.00038 -3.14121 D19 1.04718 -0.00001 0.00000 -0.00040 -0.00040 1.04677 D20 3.14157 0.00002 0.00000 0.00002 0.00002 3.14159 D21 -1.04722 0.00000 0.00000 -0.00030 -0.00031 -1.04753 D22 3.14157 -0.00002 0.00000 -0.00058 -0.00058 3.14100 D23 -1.04722 0.00001 0.00000 -0.00015 -0.00015 -1.04737 D24 1.04718 -0.00001 0.00000 -0.00048 -0.00048 1.04670 D25 -1.04722 -0.00002 0.00000 -0.00059 -0.00059 -1.04780 D26 1.04718 0.00001 0.00000 -0.00016 -0.00016 1.04701 D27 3.14157 -0.00001 0.00000 -0.00049 -0.00049 3.14108 D28 -1.04914 0.00001 0.00000 0.00042 0.00042 -1.04872 D29 3.13965 0.00000 0.00000 0.00034 0.00034 3.13999 D30 1.04526 0.00001 0.00000 0.00049 0.00049 1.04575 D31 1.04526 0.00000 0.00000 0.00035 0.00035 1.04560 D32 -1.04914 0.00000 0.00000 0.00027 0.00027 -1.04887 D33 3.13965 0.00001 0.00000 0.00042 0.00042 3.14008 D34 3.13965 0.00001 0.00000 0.00038 0.00038 3.14003 D35 1.04526 0.00000 0.00000 0.00030 0.00030 1.04556 D36 -1.04914 0.00001 0.00000 0.00045 0.00045 -1.04869 Item Value Threshold Converged? Maximum Force 0.017551 0.000015 NO RMS Force 0.006970 0.000010 NO Maximum Displacement 0.094028 0.000060 NO RMS Displacement 0.039182 0.000040 NO Predicted change in Energy=-6.298682D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005910 1.265982 -0.000044 2 1 0 -2.632781 1.762376 0.895649 3 1 0 -2.632692 1.762356 -0.895715 4 1 0 -4.095586 1.245338 -0.000101 5 6 0 -3.005960 -0.868132 1.232033 6 1 0 -2.632541 -1.891901 1.213929 7 1 0 -2.632850 -0.340399 2.109578 8 1 0 -4.095638 -0.858149 1.214200 9 6 0 -3.005968 -0.868211 -1.231986 10 1 0 -2.632966 -0.340463 -2.109565 11 1 0 -2.632445 -1.891946 -1.213883 12 1 0 -4.095645 -0.858341 -1.214081 13 6 0 -0.994449 -0.157006 -0.000004 14 1 0 -0.651105 0.358753 -0.896625 15 1 0 -0.651094 0.361604 0.894969 16 1 0 -0.651482 -1.191502 0.001648 17 7 0 -2.503211 -0.156810 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089907 0.000000 3 H 1.089910 1.791364 0.000000 4 H 1.089872 1.791506 1.791505 0.000000 5 C 2.464236 2.678057 3.403837 2.678095 0.000000 6 H 3.403728 3.668112 4.219502 3.668330 1.089896 7 H 2.677712 2.428021 3.667883 3.017434 1.089862 8 H 2.678400 3.018041 3.668650 2.428823 1.089869 9 C 2.464236 3.403834 2.678115 2.678040 2.464019 10 H 2.677654 3.667866 2.428020 3.017260 3.403503 11 H 3.403731 4.219501 3.668127 3.668323 2.677725 12 H 2.678462 3.668663 3.018218 2.428829 2.677868 13 C 2.463913 2.677751 2.677702 3.403472 2.463695 14 H 2.678064 3.018185 2.428331 3.668002 3.403201 15 H 2.676585 2.426777 3.015856 3.666969 2.677921 16 H 3.403316 3.667448 3.668205 4.219010 2.676188 17 N 1.508988 2.121851 2.121855 2.121716 1.508855 6 7 8 9 10 6 H 0.000000 7 H 1.791464 0.000000 8 H 1.791451 1.791511 0.000000 9 C 2.677665 3.403506 2.677929 0.000000 10 H 3.667775 4.219142 3.668081 1.089859 0.000000 11 H 2.427813 3.667790 3.017491 1.089899 1.791464 12 H 3.017309 3.668070 2.428281 1.089869 1.791513 13 C 2.677095 2.677373 3.403419 2.463697 2.677432 14 H 3.666875 3.667885 4.219151 2.676432 2.426500 15 H 3.017641 2.428053 3.668050 3.403206 3.667143 16 H 2.425857 3.015553 3.666553 2.677680 3.017907 17 N 2.121531 2.121517 2.121788 1.508855 2.121515 11 12 13 14 15 11 H 0.000000 12 H 1.791450 0.000000 13 C 2.677041 3.403420 0.000000 14 H 3.015296 3.667009 1.089873 0.000000 15 H 3.667628 4.219157 1.089874 1.791595 0.000000 16 H 2.427417 3.667594 1.089867 1.791698 1.791692 17 N 2.121534 2.121788 1.508761 2.121329 2.121335 16 17 16 H 0.000000 17 N 2.121200 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6310822 4.6304912 4.6295752 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.3528648259 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 5.97D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sc4011\Desktop\aIonic liquids\N(CH3)4\tight convergence\n_ch3_4_opt_631g_d_p_tight.chk" B after Tr= -0.000023 -0.000092 -0.000005 Rot= 1.000000 0.000007 0.000000 0.000012 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181110042 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817730 -0.002407679 -0.000005858 2 1 -0.000643102 0.001240913 -0.000346185 3 1 -0.000640530 0.001241095 0.000346917 4 1 -0.000093604 0.001398726 -0.000001259 5 6 0.000846933 0.001225764 -0.002065586 6 1 -0.000634779 -0.000348846 0.001222067 7 1 -0.000642231 -0.000907151 0.000922200 8 1 -0.000109374 -0.000711389 0.001253201 9 6 0.000846960 0.001215423 0.002071613 10 1 -0.000644155 -0.000906141 -0.000922173 11 1 -0.000632262 -0.000348369 -0.001222592 12 1 -0.000109384 -0.000713493 -0.001251971 13 6 -0.002477326 -0.000000326 -0.000000731 14 1 0.001394476 -0.000184598 0.000338192 15 1 0.001394801 -0.000200355 -0.000329279 16 1 0.001379355 0.000378793 -0.000008873 17 7 -0.000053510 0.000027634 0.000000318 ------------------------------------------------------------------- Cartesian Forces: Max 0.002477326 RMS 0.000993162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001691307 RMS 0.000891433 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.56D-03 DEPred=-6.30D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9588D-01 Trust test= 8.83D-01 RLast= 1.99D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04730 Eigenvalues --- 0.04734 0.04736 0.05917 0.05917 0.05917 Eigenvalues --- 0.05918 0.05920 0.05920 0.05921 0.05922 Eigenvalues --- 0.14384 0.14384 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17403 0.28519 Eigenvalues --- 0.28519 0.28519 0.30303 0.36400 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.38673332D-04 EMin= 2.29999682D-03 Quartic linear search produced a step of -0.07811. Iteration 1 RMS(Cart)= 0.00802258 RMS(Int)= 0.00002880 Iteration 2 RMS(Cart)= 0.00002550 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05963 0.00006 -0.00294 0.00401 0.00108 2.06070 R2 2.05963 0.00006 -0.00294 0.00402 0.00108 2.06071 R3 2.05956 0.00007 -0.00293 0.00402 0.00108 2.06064 R4 2.85157 0.00158 0.00458 -0.00098 0.00360 2.85517 R5 2.05960 0.00009 -0.00294 0.00408 0.00114 2.06075 R6 2.05954 0.00008 -0.00293 0.00406 0.00113 2.06067 R7 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R8 2.85132 0.00162 0.00460 -0.00087 0.00372 2.85505 R9 2.05953 0.00008 -0.00293 0.00406 0.00113 2.06066 R10 2.05961 0.00009 -0.00294 0.00408 0.00114 2.06075 R11 2.05955 0.00008 -0.00293 0.00406 0.00113 2.06068 R12 2.85132 0.00162 0.00460 -0.00088 0.00372 2.85504 R13 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06066 R14 2.05956 0.00007 -0.00293 0.00404 0.00110 2.06067 R15 2.05955 0.00008 -0.00293 0.00404 0.00111 2.06066 R16 2.85115 0.00169 0.00461 -0.00065 0.00396 2.85510 A1 1.92911 -0.00148 -0.00144 -0.00657 -0.00804 1.92107 A2 1.92939 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A3 1.89163 0.00155 0.00148 0.00688 0.00834 1.89997 A4 1.92938 -0.00146 -0.00146 -0.00642 -0.00791 1.92148 A5 1.89163 0.00155 0.00148 0.00687 0.00833 1.89996 A6 1.89148 0.00149 0.00150 0.00650 0.00798 1.89946 A7 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A8 1.92932 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A9 1.89136 0.00151 0.00150 0.00663 0.00811 1.89947 A10 1.92946 -0.00149 -0.00147 -0.00656 -0.00806 1.92140 A11 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A12 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A13 1.92935 -0.00147 -0.00146 -0.00647 -0.00795 1.92140 A14 1.92947 -0.00149 -0.00147 -0.00656 -0.00806 1.92141 A15 1.89138 0.00155 0.00150 0.00687 0.00835 1.89973 A16 1.92931 -0.00147 -0.00146 -0.00651 -0.00799 1.92133 A17 1.89136 0.00151 0.00150 0.00662 0.00810 1.89947 A18 1.89174 0.00155 0.00148 0.00689 0.00834 1.90008 A19 1.92958 -0.00149 -0.00148 -0.00651 -0.00802 1.92156 A20 1.92975 -0.00148 -0.00149 -0.00651 -0.00802 1.92173 A21 1.89122 0.00156 0.00152 0.00688 0.00838 1.89960 A22 1.92974 -0.00148 -0.00149 -0.00651 -0.00803 1.92171 A23 1.89123 0.00156 0.00152 0.00689 0.00838 1.89961 A24 1.89105 0.00152 0.00153 0.00663 0.00814 1.89919 A25 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A26 1.91084 -0.00001 -0.00002 -0.00009 -0.00011 1.91073 A27 1.91055 0.00003 0.00001 0.00032 0.00032 1.91088 A28 1.91071 0.00002 -0.00001 0.00000 0.00000 1.91071 A29 1.91043 -0.00001 0.00002 -0.00007 -0.00005 1.91038 A30 1.91043 -0.00001 0.00002 -0.00008 -0.00006 1.91037 D1 1.04705 0.00000 0.00001 -0.00028 -0.00027 1.04678 D2 -3.14139 0.00000 -0.00002 -0.00039 -0.00040 3.14139 D3 -1.04717 0.00000 0.00000 -0.00034 -0.00034 -1.04751 D4 3.14128 0.00000 0.00002 -0.00026 -0.00024 3.14104 D5 -1.04716 0.00000 0.00000 -0.00037 -0.00037 -1.04754 D6 1.04706 0.00000 0.00001 -0.00032 -0.00031 1.04675 D7 -1.04743 0.00000 0.00002 -0.00028 -0.00026 -1.04769 D8 1.04731 0.00000 -0.00001 -0.00038 -0.00039 1.04692 D9 3.14154 0.00000 0.00000 -0.00034 -0.00033 3.14120 D10 -3.14112 -0.00002 -0.00004 -0.00165 -0.00169 3.14038 D11 1.04725 0.00000 0.00000 -0.00149 -0.00149 1.04576 D12 -1.04682 0.00001 -0.00003 -0.00136 -0.00139 -1.04821 D13 -1.04690 -0.00002 -0.00002 -0.00166 -0.00168 -1.04858 D14 3.14147 0.00000 0.00001 -0.00149 -0.00148 3.13999 D15 1.04740 0.00001 -0.00002 -0.00136 -0.00138 1.04602 D16 1.04768 -0.00002 -0.00004 -0.00162 -0.00166 1.04602 D17 -1.04714 0.00000 0.00000 -0.00145 -0.00146 -1.04860 D18 -3.14121 0.00001 -0.00003 -0.00132 -0.00135 3.14062 D19 1.04677 0.00002 0.00003 0.00104 0.00107 1.04785 D20 3.14159 0.00000 0.00000 0.00088 0.00088 -3.14072 D21 -1.04753 -0.00001 0.00002 0.00075 0.00078 -1.04675 D22 3.14100 0.00002 0.00004 0.00104 0.00108 -3.14111 D23 -1.04737 0.00000 0.00001 0.00087 0.00088 -1.04649 D24 1.04670 -0.00001 0.00004 0.00075 0.00078 1.04748 D25 -1.04780 0.00002 0.00005 0.00100 0.00104 -1.04676 D26 1.04701 0.00000 0.00001 0.00083 0.00084 1.04786 D27 3.14108 -0.00001 0.00004 0.00071 0.00075 -3.14136 D28 -1.04872 0.00000 -0.00003 0.00214 0.00210 -1.04662 D29 3.13999 0.00001 -0.00003 0.00209 0.00207 -3.14113 D30 1.04575 0.00000 -0.00004 0.00217 0.00213 1.04788 D31 1.04560 0.00001 -0.00003 0.00223 0.00221 1.04781 D32 -1.04887 0.00001 -0.00002 0.00219 0.00217 -1.04670 D33 3.14008 0.00001 -0.00003 0.00227 0.00224 -3.14087 D34 3.14003 0.00001 -0.00003 0.00218 0.00216 -3.14100 D35 1.04556 0.00001 -0.00002 0.00214 0.00212 1.04767 D36 -1.04869 0.00000 -0.00004 0.00222 0.00219 -1.04650 Item Value Threshold Converged? Maximum Force 0.001691 0.000015 NO RMS Force 0.000891 0.000010 NO Maximum Displacement 0.020778 0.000060 NO RMS Displacement 0.008029 0.000040 NO Predicted change in Energy=-1.604055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006942 1.267747 -0.000307 2 1 0 -2.638303 1.772224 0.893419 3 1 0 -2.637665 1.772055 -0.893870 4 1 0 -4.097319 1.255447 -0.000698 5 6 0 -3.006503 -0.868754 1.233775 6 1 0 -2.638158 -1.895103 1.222741 7 1 0 -2.636235 -0.347421 2.117073 8 1 0 -4.096910 -0.862118 1.224561 9 6 0 -3.006510 -0.869290 -1.233459 10 1 0 -2.636863 -0.347911 -2.116986 11 1 0 -2.637543 -1.895418 -1.222349 12 1 0 -4.096917 -0.863312 -1.223860 13 6 0 -0.992309 -0.156897 -0.000009 14 1 0 -0.640122 0.359393 -0.893600 15 1 0 -0.640098 0.358720 0.893962 16 1 0 -0.640759 -1.189130 -0.000394 17 7 0 -2.503165 -0.156682 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090476 0.000000 3 H 1.090480 1.787289 0.000000 4 H 1.090446 1.787521 1.787520 0.000000 5 C 2.467305 2.688155 3.411273 2.688128 0.000000 6 H 3.411080 3.682084 4.234158 3.681293 1.090501 7 H 2.688771 2.447494 3.682113 3.031321 1.090459 8 H 2.687871 3.029347 3.681849 2.446495 1.090466 9 C 2.467304 3.411273 2.688507 2.687763 2.467234 10 H 2.688427 3.682053 2.447503 3.030241 3.411086 11 H 3.411079 4.234156 3.682154 3.681213 2.687512 12 H 2.688222 3.681912 3.030424 2.446480 2.688680 13 C 2.467460 2.688684 2.688316 3.411129 2.466970 14 H 2.687921 3.030224 2.446588 3.681358 3.410839 15 H 2.688493 2.447614 3.030533 3.681971 2.687385 16 H 3.411021 3.682214 3.681650 4.233646 2.687481 17 N 1.510890 2.130055 2.130052 2.129656 1.510825 6 7 8 9 10 6 H 0.000000 7 H 1.787499 0.000000 8 H 1.787461 1.787473 0.000000 9 C 2.687172 3.411086 2.689030 0.000000 10 H 3.680703 4.234058 3.682672 1.090456 0.000000 11 H 2.445090 3.680766 3.030648 1.090504 1.787499 12 H 3.029591 3.682603 2.448420 1.090466 1.787476 13 C 2.687991 2.687160 3.411078 2.466963 2.687496 14 H 3.681548 3.680788 4.234155 2.687928 2.446207 15 H 3.029861 2.445240 3.680935 3.410840 3.681331 16 H 2.446233 3.028871 3.681362 2.686917 3.028538 17 N 2.129653 2.129807 2.130072 1.510824 2.129807 11 12 13 14 15 11 H 0.000000 12 H 1.787461 0.000000 13 C 2.687632 3.411074 0.000000 14 H 3.030172 3.681509 1.090456 0.000000 15 H 3.680992 4.234162 1.090457 1.787561 0.000000 16 H 2.445233 3.680768 1.090455 1.787663 1.787656 17 N 2.129649 2.130072 1.510856 2.129738 2.129747 16 17 16 H 0.000000 17 N 2.129438 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6109545 4.6104296 4.6097082 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 212.9435513866 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.03D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sc4011\Desktop\aIonic liquids\N(CH3)4\tight convergence\n_ch3_4_opt_631g_d_p_tight.chk" B after Tr= 0.000000 0.000342 -0.000026 Rot= 1.000000 0.000039 0.000000 -0.000029 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181267496 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225099 -0.000651821 0.000000771 2 1 -0.000093585 -0.000049230 -0.000190004 3 1 -0.000098008 -0.000051299 0.000191283 4 1 0.000211358 0.000062156 0.000002288 5 6 0.000238097 0.000312109 -0.000552101 6 1 -0.000091999 0.000189854 0.000052922 7 1 -0.000101633 -0.000135671 -0.000145280 8 1 0.000213999 -0.000034846 0.000045508 9 6 0.000238099 0.000312874 0.000551955 10 1 -0.000098344 -0.000135946 0.000142633 11 1 -0.000095930 0.000191681 -0.000052313 12 1 0.000214062 -0.000031466 -0.000047828 13 6 -0.000662921 -0.000013578 0.000001643 14 1 -0.000028715 -0.000106061 0.000188456 15 1 -0.000030569 -0.000098267 -0.000193280 16 1 -0.000020677 0.000220614 0.000003249 17 7 -0.000018334 0.000018897 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662921 RMS 0.000217645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742881 RMS 0.000184071 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-04 DEPred=-1.60D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2471D-01 Trust test= 9.82D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04732 Eigenvalues --- 0.04733 0.04737 0.05829 0.05829 0.05829 Eigenvalues --- 0.05831 0.05832 0.05832 0.05833 0.05835 Eigenvalues --- 0.14383 0.14386 0.15098 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.28518 Eigenvalues --- 0.28519 0.28519 0.34474 0.37207 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.02103597D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98986 0.01014 Iteration 1 RMS(Cart)= 0.00103771 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 -0.00021 -0.00001 -0.00048 -0.00049 2.06021 R2 2.06071 -0.00021 -0.00001 -0.00049 -0.00050 2.06020 R3 2.06064 -0.00021 -0.00001 -0.00050 -0.00051 2.06014 R4 2.85517 -0.00073 -0.00004 -0.00242 -0.00246 2.85271 R5 2.06075 -0.00021 -0.00001 -0.00049 -0.00050 2.06025 R6 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R7 2.06068 -0.00021 -0.00001 -0.00049 -0.00050 2.06018 R8 2.85505 -0.00073 -0.00004 -0.00241 -0.00245 2.85260 R9 2.06066 -0.00021 -0.00001 -0.00049 -0.00051 2.06016 R10 2.06075 -0.00021 -0.00001 -0.00050 -0.00051 2.06025 R11 2.06068 -0.00021 -0.00001 -0.00049 -0.00050 2.06018 R12 2.85504 -0.00073 -0.00004 -0.00241 -0.00244 2.85260 R13 2.06066 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R14 2.06067 -0.00022 -0.00001 -0.00050 -0.00051 2.06015 R15 2.06066 -0.00021 -0.00001 -0.00049 -0.00050 2.06016 R16 2.85510 -0.00074 -0.00004 -0.00244 -0.00248 2.85263 A1 1.92107 -0.00006 0.00008 -0.00078 -0.00070 1.92037 A2 1.92148 -0.00006 0.00008 -0.00071 -0.00063 1.92086 A3 1.89997 0.00005 -0.00008 0.00070 0.00062 1.90059 A4 1.92148 -0.00006 0.00008 -0.00070 -0.00062 1.92086 A5 1.89996 0.00006 -0.00008 0.00071 0.00063 1.90059 A6 1.89946 0.00007 -0.00008 0.00082 0.00074 1.90020 A7 1.92140 -0.00006 0.00008 -0.00070 -0.00062 1.92078 A8 1.92133 -0.00006 0.00008 -0.00072 -0.00064 1.92070 A9 1.89947 0.00006 -0.00008 0.00075 0.00067 1.90014 A10 1.92140 -0.00005 0.00008 -0.00071 -0.00063 1.92078 A11 1.89973 0.00005 -0.00008 0.00071 0.00063 1.90035 A12 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A13 1.92140 -0.00006 0.00008 -0.00071 -0.00063 1.92077 A14 1.92141 -0.00005 0.00008 -0.00072 -0.00064 1.92077 A15 1.89973 0.00005 -0.00008 0.00071 0.00062 1.90035 A16 1.92133 -0.00006 0.00008 -0.00071 -0.00063 1.92069 A17 1.89947 0.00006 -0.00008 0.00076 0.00068 1.90015 A18 1.90008 0.00006 -0.00008 0.00072 0.00064 1.90072 A19 1.92156 -0.00005 0.00008 -0.00070 -0.00061 1.92095 A20 1.92173 -0.00005 0.00008 -0.00064 -0.00056 1.92117 A21 1.89960 0.00004 -0.00008 0.00065 0.00056 1.90016 A22 1.92171 -0.00005 0.00008 -0.00063 -0.00055 1.92117 A23 1.89961 0.00004 -0.00008 0.00063 0.00055 1.90015 A24 1.89919 0.00006 -0.00008 0.00074 0.00065 1.89984 A25 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A26 1.91073 0.00001 0.00000 0.00008 0.00008 1.91081 A27 1.91088 -0.00001 0.00000 -0.00007 -0.00007 1.91081 A28 1.91071 0.00000 0.00000 0.00003 0.00003 1.91074 A29 1.91038 0.00000 0.00000 -0.00007 -0.00007 1.91031 A30 1.91037 0.00000 0.00000 -0.00006 -0.00006 1.91031 D1 1.04678 0.00000 0.00000 0.00049 0.00049 1.04727 D2 3.14139 0.00001 0.00000 0.00063 0.00063 -3.14117 D3 -1.04751 0.00000 0.00000 0.00057 0.00057 -1.04694 D4 3.14104 0.00000 0.00000 0.00038 0.00038 3.14143 D5 -1.04754 0.00000 0.00000 0.00052 0.00053 -1.04701 D6 1.04675 0.00000 0.00000 0.00046 0.00046 1.04721 D7 -1.04769 0.00000 0.00000 0.00044 0.00044 -1.04724 D8 1.04692 0.00000 0.00000 0.00058 0.00058 1.04751 D9 3.14120 0.00000 0.00000 0.00052 0.00052 -3.14146 D10 3.14038 0.00001 0.00002 0.00128 0.00130 -3.14151 D11 1.04576 0.00000 0.00002 0.00111 0.00112 1.04688 D12 -1.04821 0.00000 0.00001 0.00120 0.00122 -1.04699 D13 -1.04858 0.00001 0.00002 0.00129 0.00131 -1.04727 D14 3.13999 0.00000 0.00002 0.00112 0.00114 3.14112 D15 1.04602 0.00000 0.00001 0.00121 0.00123 1.04725 D16 1.04602 0.00001 0.00002 0.00128 0.00129 1.04731 D17 -1.04860 0.00000 0.00001 0.00111 0.00112 -1.04748 D18 3.14062 0.00000 0.00001 0.00120 0.00121 -3.14135 D19 1.04785 -0.00001 -0.00001 -0.00042 -0.00043 1.04741 D20 -3.14072 0.00000 -0.00001 -0.00026 -0.00027 -3.14098 D21 -1.04675 0.00000 -0.00001 -0.00036 -0.00036 -1.04711 D22 -3.14111 -0.00001 -0.00001 -0.00041 -0.00042 -3.14153 D23 -1.04649 0.00000 -0.00001 -0.00024 -0.00025 -1.04674 D24 1.04748 0.00000 -0.00001 -0.00034 -0.00035 1.04713 D25 -1.04676 0.00000 -0.00001 -0.00040 -0.00041 -1.04717 D26 1.04786 0.00000 -0.00001 -0.00023 -0.00024 1.04762 D27 -3.14136 0.00000 -0.00001 -0.00033 -0.00034 3.14149 D28 -1.04662 0.00000 -0.00002 -0.00100 -0.00103 -1.04765 D29 -3.14113 0.00000 -0.00002 -0.00101 -0.00104 3.14102 D30 1.04788 0.00000 -0.00002 -0.00098 -0.00100 1.04688 D31 1.04781 -0.00001 -0.00002 -0.00109 -0.00112 1.04669 D32 -1.04670 -0.00001 -0.00002 -0.00110 -0.00113 -1.04783 D33 -3.14087 0.00000 -0.00002 -0.00107 -0.00109 3.14122 D34 -3.14100 0.00000 -0.00002 -0.00105 -0.00107 3.14111 D35 1.04767 0.00000 -0.00002 -0.00106 -0.00108 1.04660 D36 -1.04650 0.00000 -0.00002 -0.00102 -0.00104 -1.04754 Item Value Threshold Converged? Maximum Force 0.000743 0.000015 NO RMS Force 0.000184 0.000010 NO Maximum Displacement 0.002606 0.000060 NO RMS Displacement 0.001038 0.000040 NO Predicted change in Energy=-4.710027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006345 1.266601 -0.000147 2 1 0 -2.637557 1.771528 0.892944 3 1 0 -2.637779 1.771269 -0.893474 4 1 0 -4.096463 1.255288 -0.000010 5 6 0 -3.006120 -0.868275 1.232647 6 1 0 -2.637242 -1.894164 1.222724 7 1 0 -2.637223 -0.346928 2.116174 8 1 0 -4.096267 -0.863006 1.223465 9 6 0 -3.006118 -0.868537 -1.232503 10 1 0 -2.637100 -0.347461 -2.116140 11 1 0 -2.637359 -1.894464 -1.222291 12 1 0 -4.096265 -0.863141 -1.223399 13 6 0 -0.993688 -0.157041 0.000001 14 1 0 -0.640953 0.358179 -0.893661 15 1 0 -0.640962 0.359210 0.893072 16 1 0 -0.641647 -1.188824 0.000599 17 7 0 -2.503233 -0.156685 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090215 0.000000 3 H 1.090213 1.786419 0.000000 4 H 1.090177 1.786695 1.786693 0.000000 5 C 2.465254 2.686968 3.409291 2.686599 0.000000 6 H 3.409118 3.680496 4.232457 3.680143 1.090237 7 H 2.686734 2.446251 3.680318 3.028979 1.090187 8 H 2.687077 3.029496 3.680764 2.446234 1.090199 9 C 2.465261 3.409297 2.686855 2.686731 2.465150 10 H 2.686813 3.680313 2.446207 3.029283 3.409076 11 H 3.409123 4.232461 3.680452 3.680204 2.686219 12 H 2.687019 3.680791 3.029216 2.446308 2.687119 13 C 2.465267 2.686825 2.686953 3.409089 2.464783 14 H 2.686759 3.029182 2.446250 3.680213 3.408723 15 H 2.686305 2.445615 3.028686 3.679815 2.686262 16 H 3.408945 3.680166 3.680498 4.231955 2.685410 17 N 1.509591 2.129178 2.129179 2.128862 1.509530 6 7 8 9 10 6 H 0.000000 7 H 1.786671 0.000000 8 H 1.786629 1.786638 0.000000 9 C 2.686283 3.409075 2.687049 0.000000 10 H 3.679715 4.232314 3.680750 1.090188 0.000000 11 H 2.445015 3.679704 3.028869 1.090236 1.786669 12 H 3.029072 3.680765 2.446864 1.090199 1.786639 13 C 2.685873 2.686159 3.408995 2.464785 2.686097 14 H 3.679307 3.679861 4.232341 2.685824 2.444787 15 H 3.028448 2.445335 3.679960 3.408723 3.679580 16 H 2.444073 3.027667 3.679125 2.685861 3.028252 17 N 2.128814 2.128930 2.129207 1.509531 2.128934 11 12 13 14 15 11 H 0.000000 12 H 1.786627 0.000000 13 C 2.685944 3.408999 0.000000 14 H 3.027877 3.679610 1.090186 0.000000 15 H 3.679594 4.232341 1.090187 1.786734 0.000000 16 H 2.444639 3.679488 1.090188 1.786874 1.786874 17 N 2.128816 2.129210 1.509545 2.128802 2.128798 16 17 16 H 0.000000 17 N 2.128571 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175776 4.6170460 4.6161194 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0788593122 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sc4011\Desktop\aIonic liquids\N(CH3)4\tight convergence\n_ch3_4_opt_631g_d_p_tight.chk" B after Tr= -0.000008 -0.000195 0.000023 Rot= 1.000000 -0.000024 0.000001 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272625 A.U. after 6 cycles NFock= 6 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020424 -0.000072427 -0.000001265 2 1 -0.000012742 -0.000004169 -0.000016598 3 1 -0.000010488 -0.000003096 0.000016044 4 1 0.000014906 0.000005247 -0.000000997 5 6 0.000021310 0.000031012 -0.000054791 6 1 -0.000008396 0.000017289 0.000003888 7 1 -0.000007029 -0.000013568 -0.000011289 8 1 0.000019763 -0.000004351 0.000006606 9 6 0.000021304 0.000030125 0.000055663 10 1 -0.000008393 -0.000013606 0.000012774 11 1 -0.000006783 0.000016267 -0.000003859 12 1 0.000019561 -0.000005306 -0.000005674 13 6 -0.000054873 0.000002577 -0.000000333 14 1 -0.000000457 -0.000003421 0.000019299 15 1 0.000000371 -0.000008477 -0.000016519 16 1 0.000000484 0.000025435 -0.000002588 17 7 -0.000008962 0.000000469 -0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072427 RMS 0.000021001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074222 RMS 0.000016869 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.13D-06 DEPred=-4.71D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.99D-03 DXNew= 8.4853D-01 2.3959D-02 Trust test= 1.09D+00 RLast= 7.99D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00232 0.04732 Eigenvalues --- 0.04733 0.04738 0.05822 0.05822 0.05823 Eigenvalues --- 0.05824 0.05825 0.05825 0.05827 0.05828 Eigenvalues --- 0.14373 0.14386 0.14574 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.28510 Eigenvalues --- 0.28519 0.28519 0.33012 0.36912 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.60457205D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09704 -0.09582 -0.00123 Iteration 1 RMS(Cart)= 0.00039755 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06021 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R2 2.06020 -0.00002 -0.00005 0.00000 -0.00005 2.06016 R3 2.06014 -0.00002 -0.00005 0.00000 -0.00005 2.06009 R4 2.85271 -0.00007 -0.00023 -0.00005 -0.00029 2.85242 R5 2.06025 -0.00002 -0.00005 -0.00001 -0.00005 2.06020 R6 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06011 R7 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R8 2.85260 -0.00007 -0.00023 -0.00003 -0.00027 2.85233 R9 2.06016 -0.00002 -0.00005 -0.00001 -0.00005 2.06010 R10 2.06025 -0.00002 -0.00005 0.00000 -0.00005 2.06020 R11 2.06018 -0.00002 -0.00005 0.00000 -0.00005 2.06013 R12 2.85260 -0.00007 -0.00023 -0.00004 -0.00027 2.85233 R13 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R14 2.06015 -0.00002 -0.00005 0.00000 -0.00005 2.06010 R15 2.06016 -0.00002 -0.00005 -0.00001 -0.00006 2.06010 R16 2.85263 -0.00005 -0.00024 0.00002 -0.00021 2.85241 A1 1.92037 -0.00001 -0.00008 0.00000 -0.00008 1.92029 A2 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92078 A3 1.90059 0.00001 0.00007 0.00000 0.00007 1.90066 A4 1.92086 -0.00001 -0.00007 0.00000 -0.00007 1.92078 A5 1.90059 0.00001 0.00007 -0.00001 0.00007 1.90066 A6 1.90020 0.00001 0.00008 0.00001 0.00009 1.90029 A7 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A8 1.92070 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A9 1.90014 0.00001 0.00007 -0.00001 0.00007 1.90021 A10 1.92078 -0.00001 -0.00007 0.00000 -0.00007 1.92070 A11 1.90035 0.00001 0.00007 0.00000 0.00007 1.90042 A12 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A13 1.92077 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A14 1.92077 -0.00001 -0.00007 0.00000 -0.00007 1.92071 A15 1.90035 0.00001 0.00007 0.00000 0.00007 1.90043 A16 1.92069 -0.00001 -0.00007 0.00000 -0.00007 1.92062 A17 1.90015 0.00000 0.00008 -0.00002 0.00006 1.90021 A18 1.90072 0.00001 0.00007 0.00001 0.00008 1.90080 A19 1.92095 -0.00001 -0.00007 -0.00002 -0.00009 1.92085 A20 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92110 A21 1.90016 0.00001 0.00006 0.00001 0.00008 1.90024 A22 1.92117 -0.00001 -0.00006 -0.00001 -0.00007 1.92109 A23 1.90015 0.00001 0.00006 0.00002 0.00009 1.90024 A24 1.89984 0.00001 0.00007 0.00000 0.00008 1.89992 A25 1.91081 0.00000 0.00001 -0.00001 0.00000 1.91080 A26 1.91081 0.00000 0.00001 -0.00002 -0.00001 1.91080 A27 1.91081 0.00000 -0.00001 -0.00001 -0.00002 1.91079 A28 1.91074 0.00000 0.00000 -0.00002 -0.00001 1.91073 A29 1.91031 0.00000 -0.00001 0.00003 0.00003 1.91034 A30 1.91031 0.00000 -0.00001 0.00003 0.00002 1.91033 D1 1.04727 0.00000 0.00005 -0.00032 -0.00027 1.04700 D2 -3.14117 0.00000 0.00006 -0.00036 -0.00030 -3.14146 D3 -1.04694 0.00000 0.00005 -0.00035 -0.00029 -1.04724 D4 3.14143 0.00000 0.00004 -0.00032 -0.00028 3.14114 D5 -1.04701 0.00000 0.00005 -0.00036 -0.00031 -1.04732 D6 1.04721 0.00000 0.00004 -0.00035 -0.00030 1.04691 D7 -1.04724 0.00000 0.00004 -0.00032 -0.00028 -1.04752 D8 1.04751 0.00000 0.00006 -0.00036 -0.00031 1.04720 D9 -3.14146 0.00000 0.00005 -0.00035 -0.00030 3.14143 D10 -3.14151 0.00000 0.00012 -0.00070 -0.00057 3.14110 D11 1.04688 0.00000 0.00011 -0.00065 -0.00055 1.04633 D12 -1.04699 0.00000 0.00012 -0.00070 -0.00058 -1.04757 D13 -1.04727 0.00000 0.00012 -0.00070 -0.00058 -1.04784 D14 3.14112 0.00000 0.00011 -0.00066 -0.00055 3.14057 D15 1.04725 0.00000 0.00012 -0.00070 -0.00058 1.04667 D16 1.04731 0.00000 0.00012 -0.00070 -0.00057 1.04674 D17 -1.04748 0.00000 0.00011 -0.00065 -0.00055 -1.04802 D18 -3.14135 0.00000 0.00012 -0.00070 -0.00058 3.14126 D19 1.04741 0.00000 -0.00004 0.00027 0.00022 1.04764 D20 -3.14098 0.00000 -0.00002 0.00023 0.00020 -3.14078 D21 -1.04711 0.00000 -0.00003 0.00027 0.00024 -1.04687 D22 -3.14153 0.00000 -0.00004 0.00026 0.00022 -3.14131 D23 -1.04674 0.00000 -0.00002 0.00022 0.00020 -1.04654 D24 1.04713 0.00000 -0.00003 0.00027 0.00024 1.04737 D25 -1.04717 0.00000 -0.00004 0.00026 0.00022 -1.04695 D26 1.04762 0.00000 -0.00002 0.00022 0.00020 1.04782 D27 3.14149 0.00000 -0.00003 0.00026 0.00023 -3.14146 D28 -1.04765 0.00000 -0.00010 0.00097 0.00087 -1.04677 D29 3.14102 0.00000 -0.00010 0.00097 0.00087 -3.14129 D30 1.04688 0.00000 -0.00009 0.00095 0.00086 1.04774 D31 1.04669 0.00000 -0.00011 0.00096 0.00086 1.04755 D32 -1.04783 0.00000 -0.00011 0.00096 0.00086 -1.04697 D33 3.14122 0.00000 -0.00010 0.00095 0.00085 -3.14112 D34 3.14111 0.00000 -0.00010 0.00097 0.00087 -3.14120 D35 1.04660 0.00000 -0.00010 0.00097 0.00087 1.04746 D36 -1.04754 0.00000 -0.00010 0.00095 0.00085 -1.04669 Item Value Threshold Converged? Maximum Force 0.000074 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001557 0.000060 NO RMS Displacement 0.000398 0.000040 NO Predicted change in Energy=-5.793918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006362 1.266423 -0.000260 2 1 0 -2.637878 1.771409 0.892892 3 1 0 -2.637617 1.771173 -0.893438 4 1 0 -4.096457 1.255160 -0.000418 5 6 0 -3.006050 -0.868140 1.232589 6 1 0 -2.637651 -1.894169 1.222521 7 1 0 -2.636744 -0.347110 2.116101 8 1 0 -4.096171 -0.862455 1.223770 9 6 0 -3.006066 -0.868594 -1.232318 10 1 0 -2.636945 -0.347769 -2.116026 11 1 0 -2.637491 -1.894558 -1.221978 12 1 0 -4.096188 -0.863092 -1.223378 13 6 0 -0.993799 -0.156953 -0.000012 14 1 0 -0.641036 0.358969 -0.893227 15 1 0 -0.641017 0.358603 0.893407 16 1 0 -0.641621 -1.188656 -0.000224 17 7 0 -2.503231 -0.156694 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090188 0.000000 3 H 1.090189 1.786330 0.000000 4 H 1.090153 1.786608 1.786608 0.000000 5 C 2.465010 2.686664 3.409062 2.686577 0.000000 6 H 3.408883 3.680370 4.232259 3.679941 1.090209 7 H 2.686836 2.446296 3.680278 3.029469 1.090161 8 H 2.686643 3.028752 3.680481 2.446002 1.090172 9 C 2.465008 3.409060 2.686812 2.686421 2.464907 10 H 2.686737 3.680286 2.446352 3.029085 3.408849 11 H 3.408881 4.232256 3.680424 3.679880 2.685940 12 H 2.686740 3.680470 3.029132 2.445940 2.687043 13 C 2.465037 2.686792 2.686636 3.408892 2.464599 14 H 2.686192 3.028627 2.445537 3.679700 3.408545 15 H 2.686566 2.446115 3.028957 3.680055 2.685763 16 H 3.408726 3.680311 3.680002 4.231799 2.685718 17 N 1.509438 2.129076 2.129075 2.128779 1.509389 6 7 8 9 10 6 H 0.000000 7 H 1.786583 0.000000 8 H 1.786538 1.786551 0.000000 9 C 2.685846 3.408849 2.687142 0.000000 10 H 3.679300 4.232127 3.680826 1.090160 0.000000 11 H 2.444499 3.679317 3.028972 1.090210 1.786583 12 H 3.028675 3.680806 2.447148 1.090172 1.786552 13 C 2.686030 2.685770 3.408825 2.464595 2.685863 14 H 3.679604 3.679327 4.232199 2.686123 2.445070 15 H 3.028175 2.444573 3.679432 3.408544 3.679590 16 H 2.444788 3.027796 3.679468 2.685348 3.027380 17 N 2.128719 2.128841 2.129123 1.509388 2.128840 11 12 13 14 15 11 H 0.000000 12 H 1.786539 0.000000 13 C 2.685926 3.408823 0.000000 14 H 3.028579 3.679742 1.090160 0.000000 15 H 3.679334 4.232201 1.090160 1.786633 0.000000 16 H 2.444275 3.679148 1.090156 1.786784 1.786781 17 N 2.128716 2.129123 1.509433 2.128740 2.128744 16 17 16 H 0.000000 17 N 2.128506 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6181992 4.6176935 4.6168951 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0928935601 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sc4011\Desktop\aIonic liquids\N(CH3)4\tight convergence\n_ch3_4_opt_631g_d_p_tight.chk" B after Tr= -0.000007 0.000091 -0.000025 Rot= 1.000000 0.000017 -0.000002 -0.000010 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272672 A.U. after 6 cycles NFock= 6 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000436 0.000000933 0.000001024 2 1 -0.000001943 0.000001775 0.000000835 3 1 -0.000004129 0.000000664 -0.000000555 4 1 -0.000002469 -0.000002068 0.000001139 5 6 0.000002449 -0.000002879 0.000001965 6 1 0.000004216 -0.000001113 0.000000927 7 1 -0.000001058 0.000000477 0.000000104 8 1 0.000000145 -0.000003587 -0.000001326 9 6 0.000002533 -0.000002126 -0.000002589 10 1 0.000000182 0.000000381 -0.000001369 11 1 0.000002650 -0.000000337 -0.000000923 12 1 0.000000320 -0.000002505 0.000000362 13 6 0.000003687 0.000000541 0.000000657 14 1 -0.000001675 0.000001182 -0.000002037 15 1 -0.000002495 0.000005558 -0.000000447 16 1 0.000001037 0.000001424 0.000002044 17 7 -0.000003013 0.000001679 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005558 RMS 0.000002013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004222 RMS 0.000001201 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.63D-08 DEPred=-5.79D-08 R= 8.00D-01 Trust test= 8.00D-01 RLast= 3.35D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00293 0.04733 Eigenvalues --- 0.04734 0.04747 0.05821 0.05822 0.05822 Eigenvalues --- 0.05823 0.05824 0.05825 0.05826 0.05827 Eigenvalues --- 0.13813 0.14386 0.14391 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16065 0.28515 Eigenvalues --- 0.28519 0.28553 0.31882 0.36745 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37233 0.37245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-7.71931856D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.60399 0.43441 -0.03795 -0.00045 Iteration 1 RMS(Cart)= 0.00018030 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R2 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R3 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R4 2.85242 0.00000 0.00002 -0.00001 0.00001 2.85244 R5 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 R8 2.85233 0.00000 0.00001 0.00000 0.00001 2.85234 R9 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R11 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 R12 2.85233 0.00000 0.00001 0.00000 0.00001 2.85234 R13 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R16 2.85241 0.00000 -0.00001 0.00001 0.00000 2.85242 A1 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A2 1.92078 0.00000 0.00000 0.00000 0.00000 1.92078 A3 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A4 1.92078 0.00000 0.00000 0.00000 0.00000 1.92078 A5 1.90066 0.00000 0.00000 0.00000 0.00000 1.90066 A6 1.90029 0.00000 0.00000 0.00000 0.00000 1.90029 A7 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A8 1.92062 0.00000 0.00000 0.00000 0.00000 1.92062 A9 1.90021 0.00000 0.00000 0.00000 0.00000 1.90021 A10 1.92070 0.00000 0.00000 0.00000 0.00000 1.92071 A11 1.90042 0.00000 0.00000 0.00000 0.00000 1.90043 A12 1.90080 0.00000 0.00000 0.00000 -0.00001 1.90079 A13 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A14 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A15 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A16 1.92062 0.00000 0.00000 0.00000 0.00000 1.92062 A17 1.90021 0.00000 0.00001 0.00000 0.00000 1.90021 A18 1.90080 0.00000 0.00000 0.00000 0.00000 1.90080 A19 1.92085 0.00000 0.00001 0.00000 0.00001 1.92086 A20 1.92110 0.00000 0.00000 0.00000 0.00001 1.92110 A21 1.90024 0.00000 0.00000 0.00000 -0.00001 1.90023 A22 1.92109 0.00000 0.00000 0.00000 0.00001 1.92110 A23 1.90024 0.00000 -0.00001 0.00000 -0.00001 1.90023 A24 1.89992 0.00000 0.00000 0.00000 0.00000 1.89992 A25 1.91080 0.00000 0.00000 0.00000 0.00000 1.91081 A26 1.91080 0.00000 0.00001 0.00000 0.00001 1.91081 A27 1.91079 0.00000 0.00000 -0.00001 0.00000 1.91079 A28 1.91073 0.00000 0.00001 0.00000 0.00000 1.91073 A29 1.91034 0.00000 -0.00001 0.00000 -0.00001 1.91033 A30 1.91033 0.00000 -0.00001 0.00001 -0.00001 1.91033 D1 1.04700 0.00000 0.00013 0.00004 0.00017 1.04716 D2 -3.14146 0.00000 0.00014 0.00003 0.00018 -3.14129 D3 -1.04724 0.00000 0.00014 0.00004 0.00017 -1.04706 D4 3.14114 0.00000 0.00013 0.00004 0.00017 3.14131 D5 -1.04732 0.00000 0.00014 0.00004 0.00018 -1.04714 D6 1.04691 0.00000 0.00014 0.00004 0.00018 1.04708 D7 -1.04752 0.00000 0.00013 0.00004 0.00017 -1.04736 D8 1.04720 0.00000 0.00014 0.00004 0.00018 1.04738 D9 3.14143 0.00000 0.00014 0.00004 0.00018 -3.14158 D10 3.14110 0.00000 0.00028 -0.00001 0.00026 3.14136 D11 1.04633 0.00000 0.00026 -0.00001 0.00025 1.04658 D12 -1.04757 0.00000 0.00028 -0.00002 0.00026 -1.04731 D13 -1.04784 0.00000 0.00028 -0.00001 0.00027 -1.04758 D14 3.14057 0.00000 0.00026 -0.00001 0.00025 3.14083 D15 1.04667 0.00000 0.00028 -0.00002 0.00026 1.04693 D16 1.04674 0.00000 0.00028 -0.00001 0.00027 1.04701 D17 -1.04802 0.00000 0.00026 -0.00001 0.00025 -1.04777 D18 3.14126 0.00000 0.00028 -0.00001 0.00026 3.14152 D19 1.04764 0.00000 -0.00011 0.00004 -0.00006 1.04757 D20 -3.14078 0.00000 -0.00009 0.00004 -0.00005 -3.14083 D21 -1.04687 0.00000 -0.00011 0.00004 -0.00006 -1.04694 D22 -3.14131 0.00000 -0.00010 0.00004 -0.00006 -3.14137 D23 -1.04654 0.00000 -0.00009 0.00004 -0.00005 -1.04659 D24 1.04737 0.00000 -0.00011 0.00005 -0.00006 1.04731 D25 -1.04695 0.00000 -0.00010 0.00004 -0.00006 -1.04701 D26 1.04782 0.00000 -0.00009 0.00004 -0.00005 1.04777 D27 -3.14146 0.00000 -0.00010 0.00004 -0.00006 -3.14152 D28 -1.04677 0.00000 -0.00038 -0.00002 -0.00040 -1.04717 D29 -3.14129 0.00000 -0.00038 -0.00001 -0.00040 3.14149 D30 1.04774 0.00000 -0.00038 -0.00002 -0.00039 1.04735 D31 1.04755 0.00000 -0.00038 -0.00002 -0.00040 1.04715 D32 -1.04697 0.00000 -0.00038 -0.00002 -0.00040 -1.04737 D33 -3.14112 0.00000 -0.00038 -0.00002 -0.00040 -3.14151 D34 -3.14120 0.00000 -0.00038 -0.00002 -0.00040 3.14158 D35 1.04746 0.00000 -0.00038 -0.00002 -0.00040 1.04706 D36 -1.04669 0.00000 -0.00038 -0.00002 -0.00039 -1.04708 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000721 0.000060 NO RMS Displacement 0.000180 0.000040 NO Predicted change in Energy=-5.454280D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006333 1.266443 -0.000205 2 1 0 -2.637697 1.771439 0.892880 3 1 0 -2.637721 1.771172 -0.893451 4 1 0 -4.096429 1.255204 -0.000190 5 6 0 -3.006066 -0.868182 1.232563 6 1 0 -2.637468 -1.894142 1.222587 7 1 0 -2.636971 -0.347039 2.116097 8 1 0 -4.096189 -0.862706 1.223605 9 6 0 -3.006071 -0.868542 -1.232355 10 1 0 -2.636985 -0.347655 -2.116042 11 1 0 -2.637467 -1.894497 -1.222083 12 1 0 -4.096194 -0.863071 -1.223391 13 6 0 -0.993800 -0.156984 -0.000004 14 1 0 -0.641026 0.358611 -0.893403 15 1 0 -0.641022 0.358888 0.893235 16 1 0 -0.641648 -1.188698 0.000157 17 7 0 -2.503235 -0.156692 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786331 0.000000 4 H 1.090153 1.786608 1.786608 0.000000 5 C 2.465024 2.686760 3.409077 2.686510 0.000000 6 H 3.408897 3.680378 4.232274 3.679963 1.090210 7 H 2.686724 2.446264 3.680244 3.029170 1.090162 8 H 2.686778 3.029076 3.680540 2.446062 1.090173 9 C 2.465026 3.409079 2.686751 2.686523 2.464918 10 H 2.686726 3.680241 2.446254 3.029186 3.408861 11 H 3.408898 4.232275 3.680371 3.679974 2.685978 12 H 2.686784 3.680551 3.029067 2.446081 2.687027 13 C 2.465043 2.686718 2.686729 3.408898 2.464598 14 H 2.686381 3.028793 2.445837 3.679880 3.408544 15 H 2.686371 2.445815 3.028795 3.679867 2.685941 16 H 3.408732 3.680159 3.680173 4.231804 2.685522 17 N 1.509444 2.129085 2.129085 2.128784 1.509394 6 7 8 9 10 6 H 0.000000 7 H 1.786585 0.000000 8 H 1.786541 1.786553 0.000000 9 C 2.685975 3.408860 2.687029 0.000000 10 H 3.679411 4.232139 3.680733 1.090162 0.000000 11 H 2.444670 3.679412 3.028836 1.090210 1.786584 12 H 3.028827 3.680733 2.446995 1.090173 1.786554 13 C 2.685905 2.685892 3.408824 2.464597 2.685895 14 H 3.679414 3.679515 4.232197 2.685932 2.444894 15 H 3.028268 2.444900 3.679622 3.408544 3.679513 16 H 2.444439 3.027690 3.679259 2.685532 3.027709 17 N 2.128724 2.128846 2.129124 1.509394 2.128847 11 12 13 14 15 11 H 0.000000 12 H 1.786540 0.000000 13 C 2.685902 3.408825 0.000000 14 H 3.028251 3.679618 1.090161 0.000000 15 H 3.679416 4.232198 1.090161 1.786639 0.000000 16 H 2.444446 3.679265 1.090158 1.786789 1.786788 17 N 2.128725 2.129125 1.509435 2.128738 2.128738 16 17 16 H 0.000000 17 N 2.128506 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6181880 4.6176733 4.6168501 Standard basis: 6-31G(d,p) (6D, 7F) 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0923689589 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sc4011\Desktop\aIonic liquids\N(CH3)4\tight convergence\n_ch3_4_opt_631g_d_p_tight.chk" B after Tr= 0.000003 -0.000039 0.000015 Rot= 1.000000 -0.000008 0.000001 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=43473329. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181272676 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001446 -0.000001626 -0.000000090 2 1 -0.000003135 0.000000056 0.000000097 3 1 -0.000003043 0.000000087 -0.000000078 4 1 -0.000002365 -0.000002202 -0.000000040 5 6 0.000001541 -0.000000979 0.000000159 6 1 0.000002719 -0.000000239 0.000000138 7 1 0.000000222 -0.000000181 0.000000097 8 1 0.000001031 -0.000002513 -0.000000038 9 6 0.000001529 -0.000001007 -0.000000083 10 1 0.000000211 -0.000000231 -0.000000062 11 1 0.000002704 -0.000000277 -0.000000086 12 1 0.000000996 -0.000002490 0.000000055 13 6 0.000001802 0.000001902 0.000000005 14 1 -0.000001205 0.000003070 -0.000000047 15 1 -0.000001207 0.000002923 0.000000078 16 1 0.000001285 0.000002822 -0.000000099 17 7 -0.000001639 0.000000885 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003135 RMS 0.000001479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000674 RMS 0.000000179 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.60D-09 DEPred=-5.45D-09 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.53D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.00230 0.00387 0.04730 Eigenvalues --- 0.04735 0.04740 0.05821 0.05822 0.05822 Eigenvalues --- 0.05823 0.05824 0.05825 0.05826 0.05827 Eigenvalues --- 0.14324 0.14386 0.14473 0.15978 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16021 0.28481 Eigenvalues --- 0.28519 0.28531 0.32330 0.36726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37234 0.37250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.69327289D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.78814 0.12936 0.09025 -0.00764 -0.00010 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R2 2.06016 0.00000 0.00000 0.00000 0.00000 2.06016 R3 2.06009 0.00000 0.00000 0.00000 0.00000 2.06009 R4 2.85244 0.00000 0.00000 0.00000 0.00000 2.85244 R5 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R6 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R7 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 R8 2.85234 0.00000 0.00000 0.00000 0.00000 2.85234 R9 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R10 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R11 2.06013 0.00000 0.00000 0.00000 0.00000 2.06013 R12 2.85234 0.00000 0.00000 0.00000 0.00000 2.85234 R13 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R14 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R15 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R16 2.85242 0.00000 0.00000 0.00000 0.00000 2.85242 A1 1.92029 0.00000 0.00000 0.00000 0.00000 1.92029 A2 1.92078 0.00000 0.00000 0.00000 0.00000 1.92078 A3 1.90066 0.00000 0.00000 0.00000 0.00000 1.90067 A4 1.92078 0.00000 0.00000 0.00000 0.00000 1.92078 A5 1.90066 0.00000 0.00000 0.00000 0.00000 1.90067 A6 1.90029 0.00000 0.00000 0.00000 0.00000 1.90029 A7 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A8 1.92062 0.00000 0.00000 0.00000 0.00000 1.92062 A9 1.90021 0.00000 0.00000 0.00000 0.00000 1.90021 A10 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A11 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A12 1.90079 0.00000 0.00000 0.00000 0.00000 1.90079 A13 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A14 1.92071 0.00000 0.00000 0.00000 0.00000 1.92071 A15 1.90043 0.00000 0.00000 0.00000 0.00000 1.90043 A16 1.92062 0.00000 0.00000 0.00000 0.00000 1.92062 A17 1.90021 0.00000 0.00000 0.00000 0.00000 1.90021 A18 1.90080 0.00000 0.00000 0.00000 0.00000 1.90080 A19 1.92086 0.00000 0.00000 0.00000 0.00000 1.92086 A20 1.92110 0.00000 0.00000 0.00000 0.00000 1.92111 A21 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A22 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A23 1.90023 0.00000 0.00000 0.00000 0.00000 1.90023 A24 1.89992 0.00000 0.00000 0.00000 0.00000 1.89992 A25 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A26 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A27 1.91079 0.00000 0.00000 0.00000 0.00000 1.91079 A28 1.91073 0.00000 0.00000 0.00000 0.00000 1.91073 A29 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A30 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 D1 1.04716 0.00000 -0.00001 0.00000 -0.00001 1.04715 D2 -3.14129 0.00000 -0.00001 0.00000 -0.00001 -3.14130 D3 -1.04706 0.00000 -0.00001 0.00000 -0.00001 -1.04707 D4 3.14131 0.00000 -0.00001 0.00000 -0.00001 3.14130 D5 -1.04714 0.00000 -0.00001 0.00000 -0.00001 -1.04715 D6 1.04708 0.00000 -0.00001 0.00000 -0.00001 1.04708 D7 -1.04736 0.00000 -0.00001 0.00000 -0.00001 -1.04737 D8 1.04738 0.00000 -0.00001 0.00000 -0.00001 1.04737 D9 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D10 3.14136 0.00000 0.00000 0.00002 0.00002 3.14138 D11 1.04658 0.00000 0.00000 0.00001 0.00001 1.04660 D12 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 D13 -1.04758 0.00000 0.00000 0.00002 0.00002 -1.04756 D14 3.14083 0.00000 0.00000 0.00001 0.00002 3.14084 D15 1.04693 0.00000 0.00000 0.00002 0.00002 1.04695 D16 1.04701 0.00000 0.00000 0.00002 0.00002 1.04703 D17 -1.04777 0.00000 0.00000 0.00001 0.00001 -1.04776 D18 3.14152 0.00000 0.00000 0.00002 0.00002 3.14153 D19 1.04757 0.00000 -0.00001 0.00000 -0.00001 1.04756 D20 -3.14083 0.00000 -0.00001 0.00000 -0.00001 -3.14084 D21 -1.04694 0.00000 -0.00001 0.00000 -0.00001 -1.04695 D22 -3.14137 0.00000 -0.00001 0.00000 -0.00001 -3.14138 D23 -1.04659 0.00000 -0.00001 0.00000 -0.00001 -1.04660 D24 1.04731 0.00000 -0.00001 0.00000 -0.00001 1.04730 D25 -1.04701 0.00000 -0.00001 0.00000 -0.00001 -1.04702 D26 1.04777 0.00000 -0.00001 0.00000 -0.00001 1.04776 D27 -3.14152 0.00000 -0.00001 0.00000 -0.00001 -3.14153 D28 -1.04717 0.00000 0.00000 0.00001 0.00002 -1.04715 D29 3.14149 0.00000 0.00000 0.00001 0.00002 3.14151 D30 1.04735 0.00000 0.00000 0.00001 0.00002 1.04737 D31 1.04715 0.00000 0.00001 0.00001 0.00002 1.04717 D32 -1.04737 0.00000 0.00001 0.00001 0.00001 -1.04735 D33 -3.14151 0.00000 0.00001 0.00001 0.00002 -3.14150 D34 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D35 1.04706 0.00000 0.00001 0.00001 0.00002 1.04708 D36 -1.04708 0.00000 0.00001 0.00001 0.00002 -1.04707 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000033 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.094334D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5094 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0902 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0902 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0902 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5094 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0902 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0902 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0902 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5094 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0245 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0527 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.9001 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0527 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.9 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8785 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0485 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0436 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8741 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0483 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8864 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.9075 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0484 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0484 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8865 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0435 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.874 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.9076 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0572 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0712 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.8752 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.071 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8752 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.8572 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4812 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4814 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4803 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.477 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4537 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4537 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9981 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -179.9825 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -59.9922 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 179.9838 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -59.9968 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9935 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0091 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 60.0103 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -179.9993 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 179.9869 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) 59.9648 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -60.0066 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -60.0218 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 179.9561 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 59.9847 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) 59.9891 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) -60.033 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 179.9956 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 60.0216 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) -179.9564 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -59.985 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -179.9872 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -59.9652 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.0062 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -59.9894 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 60.0326 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.996 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) -59.9985 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) 179.9944 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 60.0088 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 59.9973 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) -60.0098 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -179.9954 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -180.0007 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 59.9922 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) -59.9934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006333 1.266443 -0.000205 2 1 0 -2.637697 1.771439 0.892880 3 1 0 -2.637721 1.771172 -0.893451 4 1 0 -4.096429 1.255204 -0.000190 5 6 0 -3.006066 -0.868182 1.232563 6 1 0 -2.637468 -1.894142 1.222587 7 1 0 -2.636971 -0.347039 2.116097 8 1 0 -4.096189 -0.862706 1.223605 9 6 0 -3.006071 -0.868542 -1.232355 10 1 0 -2.636985 -0.347655 -2.116042 11 1 0 -2.637467 -1.894497 -1.222083 12 1 0 -4.096194 -0.863071 -1.223391 13 6 0 -0.993800 -0.156984 -0.000004 14 1 0 -0.641026 0.358611 -0.893403 15 1 0 -0.641022 0.358888 0.893235 16 1 0 -0.641648 -1.188698 0.000157 17 7 0 -2.503235 -0.156692 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090190 0.000000 3 H 1.090190 1.786331 0.000000 4 H 1.090153 1.786608 1.786608 0.000000 5 C 2.465024 2.686760 3.409077 2.686510 0.000000 6 H 3.408897 3.680378 4.232274 3.679963 1.090210 7 H 2.686724 2.446264 3.680244 3.029170 1.090162 8 H 2.686778 3.029076 3.680540 2.446062 1.090173 9 C 2.465026 3.409079 2.686751 2.686523 2.464918 10 H 2.686726 3.680241 2.446254 3.029186 3.408861 11 H 3.408898 4.232275 3.680371 3.679974 2.685978 12 H 2.686784 3.680551 3.029067 2.446081 2.687027 13 C 2.465043 2.686718 2.686729 3.408898 2.464598 14 H 2.686381 3.028793 2.445837 3.679880 3.408544 15 H 2.686371 2.445815 3.028795 3.679867 2.685941 16 H 3.408732 3.680159 3.680173 4.231804 2.685522 17 N 1.509444 2.129085 2.129085 2.128784 1.509394 6 7 8 9 10 6 H 0.000000 7 H 1.786585 0.000000 8 H 1.786541 1.786553 0.000000 9 C 2.685975 3.408860 2.687029 0.000000 10 H 3.679411 4.232139 3.680733 1.090162 0.000000 11 H 2.444670 3.679412 3.028836 1.090210 1.786584 12 H 3.028827 3.680733 2.446995 1.090173 1.786554 13 C 2.685905 2.685892 3.408824 2.464597 2.685895 14 H 3.679414 3.679515 4.232197 2.685932 2.444894 15 H 3.028268 2.444900 3.679622 3.408544 3.679513 16 H 2.444439 3.027690 3.679259 2.685532 3.027709 17 N 2.128724 2.128846 2.129124 1.509394 2.128847 11 12 13 14 15 11 H 0.000000 12 H 1.786540 0.000000 13 C 2.685902 3.408825 0.000000 14 H 3.028251 3.679618 1.090161 0.000000 15 H 3.679416 4.232198 1.090161 1.786639 0.000000 16 H 2.444446 3.679265 1.090158 1.786789 1.786788 17 N 2.128725 2.129125 1.509435 2.128738 2.128738 16 17 16 H 0.000000 17 N 2.128506 0.000000 Symmetry turned off by external request. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6181880 4.6176733 4.6168501 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.64878 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92558 -0.92557 -0.92554 -0.80745 Alpha occ. eigenvalues -- -0.69900 -0.69896 -0.69892 -0.62249 -0.62247 Alpha occ. eigenvalues -- -0.58037 -0.58035 -0.58034 -0.57937 -0.57934 Alpha occ. eigenvalues -- -0.57931 Alpha virt. eigenvalues -- -0.13303 -0.06862 -0.06667 -0.06663 -0.06660 Alpha virt. eigenvalues -- -0.02632 -0.02630 -0.02628 -0.01164 -0.01159 Alpha virt. eigenvalues -- -0.00428 -0.00427 -0.00426 0.03884 0.03888 Alpha virt. eigenvalues -- 0.03889 0.29163 0.29166 0.29169 0.29677 Alpha virt. eigenvalues -- 0.29680 0.37132 0.44836 0.44840 0.44844 Alpha virt. eigenvalues -- 0.54823 0.54827 0.54832 0.62472 0.62474 Alpha virt. eigenvalues -- 0.62486 0.67847 0.67854 0.67857 0.67966 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73117 0.73117 0.73824 Alpha virt. eigenvalues -- 0.73827 0.77912 0.77914 0.77921 1.03587 Alpha virt. eigenvalues -- 1.03589 1.27478 1.27496 1.27523 1.30287 Alpha virt. eigenvalues -- 1.30288 1.30289 1.58825 1.61880 1.61883 Alpha virt. eigenvalues -- 1.61885 1.63903 1.63913 1.69269 1.69284 Alpha virt. eigenvalues -- 1.69297 1.82213 1.82224 1.82228 1.83657 Alpha virt. eigenvalues -- 1.86843 1.86854 1.86863 1.90601 1.91308 Alpha virt. eigenvalues -- 1.91310 1.91323 1.92352 1.92363 2.10489 Alpha virt. eigenvalues -- 2.10499 2.10503 2.21814 2.21831 2.21832 Alpha virt. eigenvalues -- 2.40726 2.40728 2.44135 2.44139 2.44145 Alpha virt. eigenvalues -- 2.47226 2.47812 2.47841 2.47845 2.66398 Alpha virt. eigenvalues -- 2.66404 2.66411 2.71261 2.71272 2.75267 Alpha virt. eigenvalues -- 2.75267 2.75286 2.95983 3.03755 3.03756 Alpha virt. eigenvalues -- 3.03772 3.20518 3.20518 3.20523 3.23319 Alpha virt. eigenvalues -- 3.23329 3.23331 3.32441 3.32449 3.96327 Alpha virt. eigenvalues -- 4.31131 4.33167 4.33175 4.33179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928758 0.390112 0.390112 0.390123 -0.045895 0.003863 2 H 0.390112 0.499867 -0.023054 -0.023025 -0.002989 0.000011 3 H 0.390112 -0.023054 0.499867 -0.023025 0.003860 -0.000192 4 H 0.390123 -0.023025 -0.023025 0.499870 -0.002987 0.000010 5 C -0.045895 -0.002989 0.003860 -0.002987 4.928721 0.390116 6 H 0.003863 0.000011 -0.000192 0.000010 0.390116 0.499962 7 H -0.002986 0.003152 0.000010 -0.000389 0.390124 -0.023035 8 H -0.002987 -0.000389 0.000011 0.003155 0.390117 -0.023036 9 C -0.045895 0.003860 -0.002989 -0.002987 -0.045927 -0.002996 10 H -0.002986 0.000010 0.003152 -0.000389 0.003862 0.000011 11 H 0.003863 -0.000192 0.000011 0.000010 -0.002996 0.003163 12 H -0.002987 0.000011 -0.000389 0.003155 -0.002982 -0.000389 13 C -0.045885 -0.002990 -0.002989 0.003862 -0.045951 -0.002999 14 H -0.002987 -0.000389 0.003155 0.000010 0.003865 0.000011 15 H -0.002987 0.003155 -0.000389 0.000010 -0.002993 -0.000390 16 H 0.003864 0.000011 0.000011 -0.000193 -0.002995 0.003164 17 N 0.240703 -0.028831 -0.028831 -0.028855 0.240703 -0.028855 7 8 9 10 11 12 1 C -0.002986 -0.002987 -0.045895 -0.002986 0.003863 -0.002987 2 H 0.003152 -0.000389 0.003860 0.000010 -0.000192 0.000011 3 H 0.000010 0.000011 -0.002989 0.003152 0.000011 -0.000389 4 H -0.000389 0.003155 -0.002987 -0.000389 0.000010 0.003155 5 C 0.390124 0.390117 -0.045927 0.003862 -0.002996 -0.002982 6 H -0.023035 -0.023036 -0.002996 0.000011 0.003163 -0.000389 7 H 0.499909 -0.023035 0.003862 -0.000192 0.000011 0.000010 8 H -0.023035 0.499856 -0.002982 0.000010 -0.000389 0.003148 9 C 0.003862 -0.002982 4.928721 0.390124 0.390116 0.390117 10 H -0.000192 0.000010 0.390124 0.499909 -0.023035 -0.023035 11 H 0.000011 -0.000389 0.390116 -0.023035 0.499962 -0.023036 12 H 0.000010 0.003148 0.390117 -0.023035 -0.023036 0.499856 13 C -0.002995 0.003863 -0.045951 -0.002995 -0.002999 0.003863 14 H 0.000011 -0.000192 -0.002993 0.003160 -0.000390 0.000010 15 H 0.003160 0.000010 0.003865 0.000011 0.000011 -0.000192 16 H -0.000390 0.000011 -0.002995 -0.000390 0.003164 0.000011 17 N -0.028848 -0.028829 0.240703 -0.028848 -0.028855 -0.028829 13 14 15 16 17 1 C -0.045885 -0.002987 -0.002987 0.003864 0.240703 2 H -0.002990 -0.000389 0.003155 0.000011 -0.028831 3 H -0.002989 0.003155 -0.000389 0.000011 -0.028831 4 H 0.003862 0.000010 0.000010 -0.000193 -0.028855 5 C -0.045951 0.003865 -0.002993 -0.002995 0.240703 6 H -0.002999 0.000011 -0.000390 0.003164 -0.028855 7 H -0.002995 0.000011 0.003160 -0.000390 -0.028848 8 H 0.003863 -0.000192 0.000010 0.000011 -0.028829 9 C -0.045951 -0.002993 0.003865 -0.002995 0.240703 10 H -0.002995 0.003160 0.000011 -0.000390 -0.028848 11 H -0.002999 -0.000390 0.000011 0.003164 -0.028855 12 H 0.003863 0.000010 -0.000192 0.000011 -0.028829 13 C 4.928694 0.390128 0.390128 0.390131 0.240634 14 H 0.390128 0.499898 -0.023033 -0.023021 -0.028861 15 H 0.390128 -0.023033 0.499899 -0.023021 -0.028861 16 H 0.390131 -0.023021 -0.023021 0.499939 -0.028878 17 N 0.240634 -0.028861 -0.028861 -0.028878 6.780302 Mulliken charges: 1 1 C -0.195803 2 H 0.181671 3 H 0.181671 4 H 0.181644 5 C -0.195653 6 H 0.181582 7 H 0.181621 8 H 0.181659 9 C -0.195654 10 H 0.181621 11 H 0.181582 12 H 0.181659 13 C -0.195547 14 H 0.181616 15 H 0.181616 16 H 0.181579 17 N -0.396865 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349183 5 C 0.349208 9 C 0.349208 13 C 0.349265 17 N -0.396865 Electronic spatial extent (au): = 1390.5224 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.0231 Y= -0.7529 Z= 0.0000 Tot= 12.0467 Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2544 YY= -25.7178 ZZ= -25.8386 XY= 1.8849 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.0218 YY= -9.9505 ZZ= -10.0713 XY= 1.8849 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 119.8406 YYY= 12.9473 ZZZ= 0.0003 XYY= 63.8058 XXY= -0.6660 XXZ= 0.0000 XZZ= 64.1084 YZZ= 3.2481 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -962.4549 YYYY= -175.8527 ZZZZ= -171.5293 XXXY= -18.7771 XXXZ= -0.0002 YYYX= -36.6377 YYYZ= 0.0001 ZZZX= -0.0027 ZZZY= -0.0002 XXYY= -219.2885 XXZZ= -219.3986 YYZZ= -57.5688 XXYZ= 0.0001 YYXZ= 0.0029 ZZXY= -3.5217 N-N= 2.130923689589D+02 E-N=-9.116453230833D+02 KE= 2.120121043877D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|SC40 11|16-Oct-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity nosym m||Title Card Required||1,1|C,-3.0063333744,1.2664428202,-0.0002054629 |H,-2.6376972891,1.7714386685,0.8928797304|H,-2.6377207525,1.771172344 2,-0.8934507906|H,-4.0964288847,1.2552040642,-0.0001896329|C,-3.006066 4501,-0.8681817214,1.232563495|H,-2.637467579,-1.8941415428,1.22258686 46|H,-2.63697116,-0.3470389225,2.116096989|H,-4.0961892825,-0.86270647 52,1.2236046294|C,-3.0060713652,-0.8685418133,-1.2323545397|H,-2.63698 45664,-0.3476549635,-2.1160424164|H,-2.6374669068,-1.8944969162,-1.222 0827483|H,-4.0961942097,-0.8630712061,-1.2233906324|C,-0.9937997569,-0 .1569839002,-0.0000035371|H,-0.6410259409,0.3586109288,-0.8934033834|H ,-0.641022395,0.3588879205,0.8932351839|H,-0.641648059,-1.1886976523,0 .0001569881|N,-2.5032346177,-0.156692363,-0.0000004666||Version=EM64W- G09RevD.01|HF=-214.1812727|RMSD=2.753e-009|RMSF=1.479e-006|Dipole=-0.0 000957,0.0001351,-0.0000001|Quadrupole=14.8856928,-7.3979432,-7.487749 6,1.4013707,0.0000021,0.0000052|PG=C01 [X(C4H12N1)]||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 11:14:32 2013.