Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4744. 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\jrh111\3rdyearlabProject\NMe4plus_proper\JakeHooton_NMe4_o pt_631Gdp_ultrafine_scfconver9.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- JakeHooton_NMe4_opt_631Gdp_ultrafine_scfconver9 ----------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.94056 0.76117 -0.93574 H 0.45619 1.69333 -1.22988 H 1.86891 0.96673 -0.40095 H 1.13493 0.14018 -1.81133 C -1.31083 -0.30104 -0.72872 H -1.08694 -0.90897 -1.60639 H -1.96865 -0.84268 -0.04758 H -1.76622 0.64443 -1.02657 C 0.65874 -1.31261 0.42764 H 1.59112 -1.07966 0.9438 H -0.02398 -1.84121 1.09439 H 0.8561 -1.90768 -0.46509 C -0.28845 0.85243 1.23688 H -0.75757 1.78277 0.91382 H -0.95918 0.29509 1.89225 H 0.65571 1.05768 1.74321 N -0.00007 0.00004 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0909 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,4) 1.0909 estimate D2E/DX2 ! ! R4 R(1,17) 1.5296 estimate D2E/DX2 ! ! R5 R(5,6) 1.0909 estimate D2E/DX2 ! ! R6 R(5,7) 1.0909 estimate D2E/DX2 ! ! R7 R(5,8) 1.0909 estimate D2E/DX2 ! ! R8 R(5,17) 1.5296 estimate D2E/DX2 ! ! R9 R(9,10) 1.0909 estimate D2E/DX2 ! ! R10 R(9,11) 1.0909 estimate D2E/DX2 ! ! R11 R(9,12) 1.0909 estimate D2E/DX2 ! ! R12 R(9,17) 1.5297 estimate D2E/DX2 ! ! R13 R(13,14) 1.0909 estimate D2E/DX2 ! ! R14 R(13,15) 1.0909 estimate D2E/DX2 ! ! R15 R(13,16) 1.0908 estimate D2E/DX2 ! ! R16 R(13,17) 1.5296 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.4275 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4327 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.4877 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.4323 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.4924 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.5009 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.4513 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.4265 estimate D2E/DX2 ! ! A9 A(6,5,17) 108.4882 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.4312 estimate D2E/DX2 ! ! A11 A(7,5,17) 108.4819 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.4939 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.437 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.4306 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.4891 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.4311 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.4897 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.4958 estimate D2E/DX2 ! ! A19 A(14,13,15) 110.4404 estimate D2E/DX2 ! ! A20 A(14,13,16) 110.4393 estimate D2E/DX2 ! ! A21 A(14,13,17) 108.4737 estimate D2E/DX2 ! ! A22 A(15,13,16) 110.4531 estimate D2E/DX2 ! ! A23 A(15,13,17) 108.4831 estimate D2E/DX2 ! ! A24 A(16,13,17) 108.4824 estimate D2E/DX2 ! ! A25 A(1,17,5) 109.4794 estimate D2E/DX2 ! ! A26 A(1,17,9) 109.4616 estimate D2E/DX2 ! ! A27 A(1,17,13) 109.471 estimate D2E/DX2 ! ! A28 A(5,17,9) 109.4709 estimate D2E/DX2 ! ! A29 A(5,17,13) 109.473 estimate D2E/DX2 ! ! A30 A(9,17,13) 109.4714 estimate D2E/DX2 ! ! D1 D(2,1,17,5) 60.0423 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -179.959 estimate D2E/DX2 ! ! D3 D(2,1,17,13) -59.9648 estimate D2E/DX2 ! ! D4 D(3,1,17,5) -179.966 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -59.9673 estimate D2E/DX2 ! ! D6 D(3,1,17,13) 60.0269 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -59.9607 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 60.038 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -179.9678 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 60.016 estimate D2E/DX2 ! ! D11 D(6,5,17,9) -59.977 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -179.9781 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9694 estimate D2E/DX2 ! ! D14 D(7,5,17,9) 60.0376 estimate D2E/DX2 ! ! D15 D(7,5,17,13) -59.9635 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -59.9757 estimate D2E/DX2 ! ! D17 D(8,5,17,9) -179.9687 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 60.0302 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 59.9289 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 179.9328 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -60.0651 estimate D2E/DX2 ! ! D22 D(11,9,17,1) 179.9313 estimate D2E/DX2 ! ! D23 D(11,9,17,5) -60.0647 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 59.9373 estimate D2E/DX2 ! ! D25 D(12,9,17,1) -60.0695 estimate D2E/DX2 ! ! D26 D(12,9,17,5) 59.9344 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.9365 estimate D2E/DX2 ! ! D28 D(14,13,17,1) 60.0298 estimate D2E/DX2 ! ! D29 D(14,13,17,5) -59.9812 estimate D2E/DX2 ! ! D30 D(14,13,17,9) -179.982 estimate D2E/DX2 ! ! D31 D(15,13,17,1) -179.9764 estimate D2E/DX2 ! ! D32 D(15,13,17,5) 60.0126 estimate D2E/DX2 ! ! D33 D(15,13,17,9) -59.9882 estimate D2E/DX2 ! ! D34 D(16,13,17,1) -59.9623 estimate D2E/DX2 ! ! D35 D(16,13,17,5) -179.9733 estimate D2E/DX2 ! ! D36 D(16,13,17,9) 60.0259 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940556 0.761171 -0.935735 2 1 0 0.456187 1.693333 -1.229881 3 1 0 1.868908 0.966725 -0.400945 4 1 0 1.134930 0.140178 -1.811330 5 6 0 -1.310831 -0.301038 -0.728717 6 1 0 -1.086944 -0.908966 -1.606386 7 1 0 -1.968651 -0.842682 -0.047581 8 1 0 -1.766222 0.644426 -1.026567 9 6 0 0.658736 -1.312614 0.427635 10 1 0 1.591115 -1.079655 0.943802 11 1 0 -0.023984 -1.841210 1.094388 12 1 0 0.856099 -1.907681 -0.465093 13 6 0 -0.288450 0.852429 1.236876 14 1 0 -0.757571 1.782768 0.913820 15 1 0 -0.959177 0.295090 1.892253 16 1 0 0.655712 1.057677 1.743210 17 7 0 -0.000067 0.000044 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090899 0.000000 3 H 1.090913 1.791891 0.000000 4 H 1.090908 1.791945 1.791951 0.000000 5 C 2.497977 2.711279 3.438808 2.710806 0.000000 6 H 2.711067 3.048765 3.702481 2.465650 1.090873 7 H 3.438698 3.702573 4.257426 3.702572 1.090895 8 H 2.710817 2.465896 3.702627 3.047425 1.090870 9 C 2.497756 3.438619 2.710433 2.711149 2.497925 10 H 2.710079 3.701678 2.464383 3.047433 3.438729 11 H 3.438622 4.257439 3.701832 3.702996 2.711423 12 H 2.711348 3.702990 3.048296 2.466542 2.710422 13 C 2.497804 2.710442 2.711036 3.438731 2.497860 14 H 2.710747 2.465088 3.048430 3.702176 2.710401 15 H 3.438566 3.702170 3.702420 4.257442 2.710814 16 H 2.710313 3.046824 2.465262 3.702190 3.438578 17 N 1.529599 2.141958 2.142030 2.142136 1.529631 6 7 8 9 10 6 H 0.000000 7 H 1.792114 0.000000 8 H 1.791825 1.791893 0.000000 9 C 2.710640 2.711057 3.438769 0.000000 10 H 3.701972 3.702827 4.257525 1.090884 0.000000 11 H 3.048466 2.466350 3.703003 1.090908 1.791978 12 H 2.464832 3.047581 3.702036 1.090880 1.791887 13 C 3.438640 2.710407 2.711134 2.497888 2.711384 14 H 3.702075 3.046965 2.465421 3.438559 3.702795 15 H 3.702236 2.465060 3.048420 2.710620 3.048520 16 H 4.257268 3.702105 3.702459 2.710909 2.466216 17 N 2.141974 2.141909 2.142045 1.529696 2.142052 11 12 13 14 15 11 H 0.000000 12 H 1.791911 0.000000 13 C 2.710339 3.438735 0.000000 14 H 3.701888 4.257317 1.090858 0.000000 15 H 2.464742 3.701960 1.090881 1.791972 0.000000 16 H 3.047376 3.702716 1.090845 1.791930 1.792099 17 N 2.142076 2.142134 1.529577 2.141728 2.141866 16 17 16 H 0.000000 17 N 2.141831 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939704 0.760747 -0.936935 2 1 0 0.454316 1.691928 -1.232504 3 1 0 1.867847 0.968133 -0.402489 4 1 0 1.134728 0.138616 -1.811576 5 6 0 -1.310523 -0.303584 -0.728214 6 1 0 -1.086000 -0.912621 -1.604951 7 1 0 -1.967737 -0.844890 -0.046225 8 1 0 -1.766948 0.640925 -1.027509 9 6 0 0.660171 -1.311237 0.429640 10 1 0 1.592311 -1.076471 0.945420 11 1 0 -0.021957 -1.839545 1.097227 12 1 0 0.858156 -1.907466 -0.462175 13 6 0 -0.289341 0.854022 1.235568 14 1 0 -0.759480 1.783352 0.911091 15 1 0 -0.959446 0.296967 1.891823 16 1 0 0.654611 1.061075 1.741558 17 7 0 -0.000067 0.000044 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5180829 4.5177659 4.5175553 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 211.1279915975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.26D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.180456662 A.U. after 12 cycles NFock= 12 Conv=0.68D-09 -V/T= 2.0109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64714 -10.41497 -10.41497 -10.41496 -10.41495 Alpha occ. eigenvalues -- -1.18262 -0.92034 -0.92033 -0.92031 -0.80605 Alpha occ. eigenvalues -- -0.69314 -0.69313 -0.69311 -0.62093 -0.62091 Alpha occ. eigenvalues -- -0.58113 -0.58111 -0.58110 -0.57647 -0.57646 Alpha occ. eigenvalues -- -0.57643 Alpha virt. eigenvalues -- -0.13550 -0.07486 -0.06799 -0.06797 -0.06795 Alpha virt. eigenvalues -- -0.02922 -0.02921 -0.02918 -0.00989 -0.00988 Alpha virt. eigenvalues -- -0.00735 -0.00732 -0.00731 0.03815 0.03817 Alpha virt. eigenvalues -- 0.03817 0.28963 0.28964 0.28966 0.29579 Alpha virt. eigenvalues -- 0.29581 0.36244 0.44740 0.44741 0.44742 Alpha virt. eigenvalues -- 0.54704 0.54705 0.54706 0.62454 0.62456 Alpha virt. eigenvalues -- 0.62459 0.67212 0.67752 0.67755 0.67758 Alpha virt. eigenvalues -- 0.72877 0.73253 0.73256 0.73257 0.74114 Alpha virt. eigenvalues -- 0.74114 0.77923 0.77924 0.77928 1.03889 Alpha virt. eigenvalues -- 1.03892 1.26321 1.26325 1.26334 1.29756 Alpha virt. eigenvalues -- 1.29758 1.29759 1.57476 1.60191 1.60197 Alpha virt. eigenvalues -- 1.60203 1.64045 1.64049 1.68137 1.68146 Alpha virt. eigenvalues -- 1.68147 1.82211 1.82216 1.82220 1.83542 Alpha virt. eigenvalues -- 1.86036 1.86041 1.86042 1.90353 1.90969 Alpha virt. eigenvalues -- 1.90969 1.90974 1.91366 1.91370 2.11033 Alpha virt. eigenvalues -- 2.11034 2.11035 2.21764 2.21770 2.21774 Alpha virt. eigenvalues -- 2.40126 2.40131 2.43727 2.43731 2.43735 Alpha virt. eigenvalues -- 2.45780 2.47075 2.47085 2.47091 2.66143 Alpha virt. eigenvalues -- 2.66148 2.66155 2.69951 2.69956 2.73558 Alpha virt. eigenvalues -- 2.73563 2.73567 2.95711 3.03830 3.03833 Alpha virt. eigenvalues -- 3.03844 3.20489 3.20493 3.20498 3.23065 Alpha virt. eigenvalues -- 3.23070 3.23074 3.31149 3.31152 3.93344 Alpha virt. eigenvalues -- 4.29732 4.32633 4.32639 4.32640 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.922211 0.389618 0.389621 0.389623 -0.043033 -0.002705 2 H 0.389618 0.499865 -0.023052 -0.023047 -0.002706 -0.000356 3 H 0.389621 -0.023052 0.499853 -0.023049 0.003575 0.000004 4 H 0.389623 -0.023047 -0.023049 0.499821 -0.002705 0.003041 5 C -0.043033 -0.002706 0.003575 -0.002705 4.922147 0.389627 6 H -0.002705 -0.000356 0.000004 0.003041 0.389627 0.499826 7 H 0.003576 0.000004 -0.000176 0.000004 0.389628 -0.023031 8 H -0.002705 0.003040 0.000004 -0.000357 0.389622 -0.023056 9 C -0.043059 0.003577 -0.002716 -0.002701 -0.043043 -0.002712 10 H -0.002712 0.000005 0.003047 -0.000357 0.003575 0.000005 11 H 0.003576 -0.000176 0.000005 0.000004 -0.002700 -0.000356 12 H -0.002701 0.000004 -0.000356 0.003034 -0.002710 0.003046 13 C -0.043047 -0.002708 -0.002710 0.003576 -0.043047 0.003576 14 H -0.002710 0.003045 -0.000356 0.000004 -0.002707 0.000004 15 H 0.003577 0.000005 0.000004 -0.000176 -0.002709 0.000004 16 H -0.002704 -0.000358 0.003043 0.000004 0.003578 -0.000176 17 N 0.236208 -0.028365 -0.028355 -0.028351 0.236195 -0.028357 7 8 9 10 11 12 1 C 0.003576 -0.002705 -0.043059 -0.002712 0.003576 -0.002701 2 H 0.000004 0.003040 0.003577 0.000005 -0.000176 0.000004 3 H -0.000176 0.000004 -0.002716 0.003047 0.000005 -0.000356 4 H 0.000004 -0.000357 -0.002701 -0.000357 0.000004 0.003034 5 C 0.389628 0.389622 -0.043043 0.003575 -0.002700 -0.002710 6 H -0.023031 -0.023056 -0.002712 0.000005 -0.000356 0.003046 7 H 0.499841 -0.023055 -0.002703 0.000004 0.003036 -0.000357 8 H -0.023055 0.499844 0.003576 -0.000176 0.000004 0.000005 9 C -0.002703 0.003576 4.922208 0.389623 0.389618 0.389621 10 H 0.000004 -0.000176 0.389623 0.499845 -0.023044 -0.023053 11 H 0.003036 0.000004 0.389618 -0.023044 0.499852 -0.023050 12 H -0.000357 0.000005 0.389621 -0.023053 -0.023050 0.499832 13 C -0.002706 -0.002708 -0.043044 -0.002703 -0.002710 0.003575 14 H -0.000358 0.003043 0.003578 0.000004 0.000005 -0.000176 15 H 0.003045 -0.000356 -0.002713 -0.000356 0.003047 0.000004 16 H 0.000004 0.000004 -0.002702 0.003037 -0.000357 0.000004 17 N -0.028369 -0.028352 0.236204 -0.028356 -0.028359 -0.028348 13 14 15 16 17 1 C -0.043047 -0.002710 0.003577 -0.002704 0.236208 2 H -0.002708 0.003045 0.000005 -0.000358 -0.028365 3 H -0.002710 -0.000356 0.000004 0.003043 -0.028355 4 H 0.003576 0.000004 -0.000176 0.000004 -0.028351 5 C -0.043047 -0.002707 -0.002709 0.003578 0.236195 6 H 0.003576 0.000004 0.000004 -0.000176 -0.028357 7 H -0.002706 -0.000358 0.003045 0.000004 -0.028369 8 H -0.002708 0.003043 -0.000356 0.000004 -0.028352 9 C -0.043044 0.003578 -0.002713 -0.002702 0.236204 10 H -0.002703 0.000004 -0.000356 0.003037 -0.028356 11 H -0.002710 0.000005 0.003047 -0.000357 -0.028359 12 H 0.003575 -0.000176 0.000004 0.000004 -0.028348 13 C 4.922112 0.389630 0.389633 0.389637 0.236182 14 H 0.389630 0.499868 -0.023046 -0.023050 -0.028376 15 H 0.389633 -0.023046 0.499831 -0.023034 -0.028366 16 H 0.389637 -0.023050 -0.023034 0.499828 -0.028371 17 N 0.236182 -0.028376 -0.028366 -0.028371 6.804520 Mulliken charges: 1 1 C -0.192637 2 H 0.181605 3 H 0.181612 4 H 0.181632 5 C -0.192589 6 H 0.181616 7 H 0.181611 8 H 0.181623 9 C -0.192613 10 H 0.181612 11 H 0.181607 12 H 0.181627 13 C -0.192540 14 H 0.181597 15 H 0.181606 16 H 0.181613 17 N -0.408982 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.352212 5 C 0.352260 9 C 0.352234 13 C 0.352276 17 N -0.408982 Electronic spatial extent (au): = 454.5372 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7316 YY= -25.7337 ZZ= -25.7338 XY= 0.0000 XZ= -0.0002 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0015 YY= -0.0007 ZZ= -0.0008 XY= 0.0000 XZ= -0.0002 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4372 YYY= -0.4644 ZZZ= 0.2838 XYY= 0.5142 XXY= -0.1310 XXZ= -0.6788 XZZ= -0.0756 YZZ= 0.5931 YYZ= 0.3903 XYZ= -0.6218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -178.1548 YYYY= -178.5232 ZZZZ= -180.1750 XXXY= 3.6783 XXXZ= 3.8373 YYYX= -4.8954 YYYZ= -2.3721 ZZZX= -3.0594 ZZZY= 4.0050 XXYY= -58.7052 XXZZ= -57.0338 YYZZ= -56.6512 XXYZ= -1.6372 YYXZ= -0.7790 ZZXY= 1.2161 N-N= 2.111279915975D+02 E-N=-9.077154213224D+02 KE= 2.118790483352D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006245064 -0.005013817 0.006191921 2 1 0.000479732 -0.000527686 0.000044432 3 1 -0.000508778 -0.000030035 -0.000514747 4 1 0.000006067 0.000538483 0.000475096 5 6 0.008716020 0.002012035 0.004859339 6 1 -0.000361823 0.000348363 0.000495299 7 1 0.000247188 0.000308315 -0.000603641 8 1 0.000108479 -0.000679080 0.000094805 9 6 -0.004400481 0.008714901 -0.002826428 10 1 -0.000543055 -0.000355505 -0.000274327 11 1 0.000579791 0.000166039 -0.000401077 12 1 -0.000034977 0.000214986 0.000668833 13 6 0.001901559 -0.005668417 -0.008267332 14 1 0.000264139 -0.000483824 0.000432411 15 1 0.000425808 0.000529899 -0.000235627 16 1 -0.000688290 -0.000002097 -0.000116110 17 7 0.000053685 -0.000072557 -0.000022845 ------------------------------------------------------------------- Cartesian Forces: Max 0.008716020 RMS 0.002868281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010186718 RMS 0.002261010 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 0.04732 Eigenvalues --- 0.04734 0.04735 0.05896 0.05897 0.05897 Eigenvalues --- 0.05897 0.05897 0.05898 0.05898 0.05900 Eigenvalues --- 0.14383 0.14385 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 0.29452 Eigenvalues --- 0.29458 0.29460 0.29463 0.34707 0.34708 Eigenvalues --- 0.34708 0.34709 0.34709 0.34711 0.34711 Eigenvalues --- 0.34711 0.34712 0.34712 0.34714 0.34715 RFO step: Lambda=-1.41749508D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01442554 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06150 -0.00068 0.00000 -0.00194 -0.00194 2.05956 R2 2.06153 -0.00069 0.00000 -0.00198 -0.00198 2.05954 R3 2.06152 -0.00069 0.00000 -0.00197 -0.00197 2.05955 R4 2.89052 -0.01015 0.00000 -0.03429 -0.03429 2.85624 R5 2.06145 -0.00067 0.00000 -0.00192 -0.00192 2.05953 R6 2.06149 -0.00068 0.00000 -0.00195 -0.00195 2.05954 R7 2.06145 -0.00066 0.00000 -0.00189 -0.00189 2.05956 R8 2.89058 -0.01016 0.00000 -0.03434 -0.03434 2.85625 R9 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05955 R10 2.06152 -0.00069 0.00000 -0.00197 -0.00197 2.05954 R11 2.06147 -0.00067 0.00000 -0.00192 -0.00192 2.05954 R12 2.89071 -0.01019 0.00000 -0.03442 -0.03442 2.85628 R13 2.06142 -0.00066 0.00000 -0.00188 -0.00188 2.05954 R14 2.06147 -0.00067 0.00000 -0.00193 -0.00193 2.05953 R15 2.06140 -0.00065 0.00000 -0.00186 -0.00186 2.05954 R16 2.89048 -0.01011 0.00000 -0.03416 -0.03416 2.85632 A1 1.92732 -0.00023 0.00000 -0.00135 -0.00135 1.92597 A2 1.92741 -0.00023 0.00000 -0.00142 -0.00143 1.92599 A3 1.89347 0.00026 0.00000 0.00162 0.00162 1.89509 A4 1.92741 -0.00022 0.00000 -0.00143 -0.00143 1.92598 A5 1.89355 0.00023 0.00000 0.00143 0.00143 1.89498 A6 1.89370 0.00022 0.00000 0.00131 0.00131 1.89501 A7 1.92774 -0.00026 0.00000 -0.00165 -0.00165 1.92608 A8 1.92731 -0.00022 0.00000 -0.00134 -0.00134 1.92596 A9 1.89348 0.00024 0.00000 0.00150 0.00150 1.89497 A10 1.92739 -0.00023 0.00000 -0.00139 -0.00139 1.92599 A11 1.89337 0.00027 0.00000 0.00164 0.00164 1.89501 A12 1.89358 0.00022 0.00000 0.00142 0.00142 1.89499 A13 1.92749 -0.00023 0.00000 -0.00144 -0.00144 1.92604 A14 1.92738 -0.00022 0.00000 -0.00134 -0.00134 1.92604 A15 1.89349 0.00024 0.00000 0.00147 0.00147 1.89496 A16 1.92739 -0.00022 0.00000 -0.00140 -0.00140 1.92599 A17 1.89350 0.00024 0.00000 0.00150 0.00150 1.89501 A18 1.89361 0.00022 0.00000 0.00136 0.00136 1.89497 A19 1.92755 -0.00026 0.00000 -0.00155 -0.00156 1.92599 A20 1.92753 -0.00025 0.00000 -0.00151 -0.00152 1.92601 A21 1.89322 0.00027 0.00000 0.00174 0.00174 1.89496 A22 1.92777 -0.00027 0.00000 -0.00175 -0.00175 1.92602 A23 1.89339 0.00027 0.00000 0.00161 0.00161 1.89500 A24 1.89337 0.00027 0.00000 0.00165 0.00165 1.89503 A25 1.91078 -0.00001 0.00000 -0.00012 -0.00012 1.91065 A26 1.91047 0.00001 0.00000 0.00014 0.00014 1.91060 A27 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A28 1.91063 0.00000 0.00000 -0.00004 -0.00004 1.91059 A29 1.91066 0.00000 0.00000 -0.00002 -0.00002 1.91065 A30 1.91064 0.00000 0.00000 0.00002 0.00002 1.91066 D1 1.04794 -0.00001 0.00000 -0.00088 -0.00088 1.04706 D2 -3.14088 -0.00001 0.00000 -0.00092 -0.00092 3.14139 D3 -1.04658 0.00000 0.00000 -0.00080 -0.00080 -1.04738 D4 -3.14100 0.00000 0.00000 -0.00073 -0.00073 3.14145 D5 -1.04663 0.00000 0.00000 -0.00077 -0.00077 -1.04740 D6 1.04767 0.00000 0.00000 -0.00065 -0.00065 1.04702 D7 -1.04651 0.00000 0.00000 -0.00087 -0.00087 -1.04738 D8 1.04786 -0.00001 0.00000 -0.00091 -0.00091 1.04695 D9 -3.14103 0.00000 0.00000 -0.00078 -0.00078 3.14137 D10 1.04748 0.00001 0.00000 -0.00015 -0.00015 1.04732 D11 -1.04680 0.00000 0.00000 -0.00022 -0.00022 -1.04702 D12 -3.14121 0.00000 0.00000 -0.00021 -0.00021 -3.14142 D13 -3.14106 0.00000 0.00000 -0.00032 -0.00032 -3.14138 D14 1.04785 -0.00001 0.00000 -0.00039 -0.00039 1.04747 D15 -1.04656 -0.00001 0.00000 -0.00038 -0.00038 -1.04694 D16 -1.04677 0.00000 0.00000 -0.00023 -0.00023 -1.04700 D17 -3.14105 0.00000 0.00000 -0.00029 -0.00029 -3.14134 D18 1.04772 0.00000 0.00000 -0.00029 -0.00029 1.04744 D19 1.04596 0.00001 0.00000 0.00118 0.00118 1.04714 D20 3.14042 0.00000 0.00000 0.00109 0.00109 3.14151 D21 -1.04833 0.00000 0.00000 0.00106 0.00106 -1.04728 D22 3.14039 0.00001 0.00000 0.00117 0.00117 3.14156 D23 -1.04833 0.00000 0.00000 0.00107 0.00107 -1.04725 D24 1.04610 0.00000 0.00000 0.00104 0.00104 1.04715 D25 -1.04841 0.00001 0.00000 0.00115 0.00115 -1.04726 D26 1.04605 0.00000 0.00000 0.00105 0.00105 1.04711 D27 3.14048 0.00000 0.00000 0.00102 0.00102 3.14151 D28 1.04772 -0.00001 0.00000 -0.00019 -0.00019 1.04753 D29 -1.04687 0.00000 0.00000 -0.00004 -0.00004 -1.04691 D30 -3.14128 0.00001 0.00000 0.00001 0.00001 -3.14127 D31 -3.14118 0.00000 0.00000 -0.00011 -0.00011 -3.14129 D32 1.04742 0.00001 0.00000 0.00004 0.00004 1.04745 D33 -1.04699 0.00001 0.00000 0.00008 0.00008 -1.04691 D34 -1.04654 -0.00002 0.00000 -0.00033 -0.00033 -1.04687 D35 -3.14113 -0.00001 0.00000 -0.00018 -0.00018 -3.14131 D36 1.04765 0.00000 0.00000 -0.00014 -0.00014 1.04751 Item Value Threshold Converged? Maximum Force 0.010187 0.000450 NO RMS Force 0.002261 0.000300 NO Maximum Displacement 0.029442 0.001800 NO RMS Displacement 0.014428 0.001200 NO Predicted change in Energy=-7.121658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.929308 0.752090 -0.924823 2 1 0 0.446381 1.683373 -1.220318 3 1 0 1.857148 0.958830 -0.391743 4 1 0 1.124874 0.132329 -1.799726 5 6 0 -1.295251 -0.297415 -0.719964 6 1 0 -1.073236 -0.904668 -1.597316 7 1 0 -1.953547 -0.838898 -0.040814 8 1 0 -1.751501 0.646451 -1.017912 9 6 0 0.650853 -1.297081 0.422516 10 1 0 1.582136 -1.065961 0.939333 11 1 0 -0.030597 -1.826817 1.087953 12 1 0 0.849473 -1.892231 -0.468635 13 6 0 -0.284845 0.842378 1.222251 14 1 0 -0.753566 1.772477 0.901292 15 1 0 -0.954901 0.286939 1.878225 16 1 0 0.657604 1.048183 1.729429 17 7 0 0.000012 0.000015 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089873 0.000000 3 H 1.089864 1.789347 0.000000 4 H 1.089865 1.789358 1.789342 0.000000 5 C 2.468216 2.684615 3.409325 2.684692 0.000000 6 H 2.684637 3.024784 3.676028 2.438856 1.089859 7 H 3.409335 3.675967 4.228045 3.676102 1.089863 8 H 2.684504 2.438619 3.675869 3.024746 1.089871 9 C 2.468190 3.409371 2.684641 2.684449 2.468180 10 H 2.684506 3.675986 2.438682 3.024472 3.409294 11 H 3.409318 4.228127 3.675990 3.675875 2.684583 12 H 2.684570 3.675928 3.024875 2.438543 2.684482 13 C 2.468247 2.684792 2.684524 3.409372 2.468248 14 H 2.684762 2.439066 3.024861 3.676156 2.684465 15 H 3.409353 3.676219 3.675841 4.228084 2.684753 16 H 2.684501 3.024746 2.438495 3.675876 3.409370 17 N 1.511455 2.126524 2.126438 2.126456 1.511460 6 7 8 9 10 6 H 0.000000 7 H 1.789405 0.000000 8 H 1.789335 1.789358 0.000000 9 C 2.684435 2.684679 3.409318 0.000000 10 H 3.675814 3.676044 4.228037 1.089865 0.000000 11 H 3.024587 2.438819 3.676035 1.089863 1.789384 12 H 2.438445 3.024808 3.675823 1.089864 1.789383 13 C 3.409353 2.684508 2.684734 2.468276 2.684664 14 H 3.675913 3.024367 2.438679 3.409370 3.676096 15 H 3.676046 2.438752 3.025133 2.684521 3.024635 16 H 4.228081 3.675995 3.676011 2.684833 2.438979 17 N 2.126432 2.126460 2.126455 1.511481 2.126447 11 12 13 14 15 11 H 0.000000 12 H 1.789349 0.000000 13 C 2.684637 3.409378 0.000000 14 H 3.675928 4.228063 1.089862 0.000000 15 H 2.438613 3.675908 1.089857 1.789346 0.000000 16 H 3.025018 3.676185 1.089860 1.789361 1.789359 17 N 2.126477 2.126450 1.511499 2.126462 2.126484 16 17 16 H 0.000000 17 N 2.126506 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.428524 1.338820 -0.555366 2 1 0 -0.127608 1.528092 -1.473362 3 1 0 0.210273 2.107881 0.185386 4 1 0 1.498260 1.303154 -0.760790 5 6 0 0.293770 -1.082916 -1.012671 6 1 0 1.365097 -1.089769 -1.212682 7 1 0 -0.020622 -2.040531 -0.598024 8 1 0 -0.260748 -0.864605 -1.925178 9 6 0 0.760337 -0.283129 1.275247 10 1 0 0.538339 0.505377 1.994122 11 1 0 0.440573 -1.250321 1.662663 12 1 0 1.826044 -0.299536 1.047644 13 6 0 -1.482630 0.027206 0.292811 14 1 0 -2.016082 0.231814 -0.635286 15 1 0 -1.775500 -0.943618 0.692208 16 1 0 -1.677939 0.812147 1.023233 17 7 0 -0.000015 0.000004 -0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127628 4.6126450 4.6125533 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0082598850 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NMe4plus_proper\JakeHooton_NMe4_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.802466 0.099363 0.372221 -0.455661 Ang= 73.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -214.181217572 A.U. after 10 cycles NFock= 10 Conv=0.86D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649942 -0.001329358 0.001639675 2 1 0.000560703 0.000272739 -0.000447908 3 1 0.000380867 0.000380074 -0.000569850 4 1 0.000472929 0.000488327 -0.000384689 5 6 0.002314068 0.000544677 0.001284254 6 1 -0.000732186 -0.000084461 -0.000270508 7 1 -0.000609792 -0.000093517 -0.000484444 8 1 -0.000639680 -0.000289385 -0.000344818 9 6 -0.001159910 0.002322293 -0.000751596 10 1 0.000229161 -0.000738976 0.000158813 11 1 0.000442187 -0.000622644 0.000140551 12 1 0.000327458 -0.000619919 0.000347897 13 6 0.000508547 -0.001508263 -0.002198391 14 1 -0.000090921 0.000334684 0.000700937 15 1 -0.000068197 0.000524617 0.000574862 16 1 -0.000276323 0.000424265 0.000590817 17 7 -0.000008968 -0.000005152 0.000014399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002322293 RMS 0.000845669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837197 RMS 0.000448515 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.61D-04 DEPred=-7.12D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 5.0454D-01 2.0834D-01 Trust test= 1.07D+00 RLast= 6.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05881 0.05881 0.05881 Eigenvalues --- 0.05881 0.05881 0.05881 0.05881 0.05882 Eigenvalues --- 0.14237 0.14384 0.14385 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.29454 Eigenvalues --- 0.29459 0.29461 0.31034 0.34708 0.34708 Eigenvalues --- 0.34708 0.34709 0.34710 0.34711 0.34711 Eigenvalues --- 0.34712 0.34712 0.34713 0.34715 0.35099 RFO step: Lambda=-1.07259034D-04 EMin= 2.29998918D-03 Quartic linear search produced a step of 0.05670. Iteration 1 RMS(Cart)= 0.00311937 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00001421 RMS(Int)= 0.00000924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05956 0.00011 -0.00011 0.00029 0.00018 2.05974 R2 2.05954 0.00012 -0.00011 0.00033 0.00021 2.05976 R3 2.05955 0.00012 -0.00011 0.00032 0.00021 2.05976 R4 2.85624 -0.00038 -0.00194 -0.00192 -0.00386 2.85237 R5 2.05953 0.00012 -0.00011 0.00032 0.00021 2.05975 R6 2.05954 0.00011 -0.00011 0.00031 0.00020 2.05974 R7 2.05956 0.00011 -0.00011 0.00031 0.00020 2.05976 R8 2.85625 -0.00039 -0.00195 -0.00193 -0.00388 2.85236 R9 2.05955 0.00011 -0.00011 0.00032 0.00021 2.05975 R10 2.05954 0.00011 -0.00011 0.00031 0.00020 2.05974 R11 2.05954 0.00011 -0.00011 0.00031 0.00021 2.05975 R12 2.85628 -0.00039 -0.00195 -0.00195 -0.00390 2.85239 R13 2.05954 0.00012 -0.00011 0.00033 0.00022 2.05976 R14 2.05953 0.00012 -0.00011 0.00033 0.00022 2.05976 R15 2.05954 0.00012 -0.00011 0.00032 0.00022 2.05975 R16 2.85632 -0.00041 -0.00194 -0.00200 -0.00394 2.85238 A1 1.92597 -0.00079 -0.00008 -0.00526 -0.00535 1.92062 A2 1.92599 -0.00079 -0.00008 -0.00524 -0.00534 1.92065 A3 1.89509 0.00080 0.00009 0.00531 0.00539 1.90048 A4 1.92598 -0.00080 -0.00008 -0.00523 -0.00533 1.92064 A5 1.89498 0.00083 0.00008 0.00550 0.00556 1.90054 A6 1.89501 0.00082 0.00007 0.00547 0.00553 1.90053 A7 1.92608 -0.00080 -0.00009 -0.00535 -0.00546 1.92063 A8 1.92596 -0.00080 -0.00008 -0.00524 -0.00534 1.92063 A9 1.89497 0.00083 0.00008 0.00548 0.00555 1.90052 A10 1.92599 -0.00080 -0.00008 -0.00527 -0.00537 1.92062 A11 1.89501 0.00083 0.00009 0.00546 0.00554 1.90055 A12 1.89499 0.00082 0.00008 0.00547 0.00554 1.90053 A13 1.92604 -0.00080 -0.00008 -0.00530 -0.00540 1.92065 A14 1.92604 -0.00080 -0.00008 -0.00530 -0.00539 1.92065 A15 1.89496 0.00084 0.00008 0.00555 0.00561 1.90058 A16 1.92599 -0.00079 -0.00008 -0.00525 -0.00534 1.92064 A17 1.89501 0.00081 0.00009 0.00538 0.00545 1.90045 A18 1.89497 0.00083 0.00008 0.00547 0.00553 1.90050 A19 1.92599 -0.00079 -0.00009 -0.00525 -0.00536 1.92064 A20 1.92601 -0.00079 -0.00009 -0.00527 -0.00537 1.92064 A21 1.89496 0.00082 0.00010 0.00547 0.00555 1.90051 A22 1.92602 -0.00079 -0.00010 -0.00526 -0.00538 1.92063 A23 1.89500 0.00082 0.00009 0.00546 0.00553 1.90053 A24 1.89503 0.00082 0.00009 0.00541 0.00549 1.90051 A25 1.91065 0.00000 -0.00001 -0.00001 -0.00002 1.91063 A26 1.91060 0.00001 0.00001 0.00007 0.00008 1.91068 A27 1.91065 0.00000 0.00000 -0.00005 -0.00005 1.91061 A28 1.91059 0.00000 0.00000 0.00003 0.00003 1.91061 A29 1.91065 0.00000 0.00000 -0.00002 -0.00002 1.91062 A30 1.91066 0.00000 0.00000 -0.00002 -0.00001 1.91065 D1 1.04706 0.00000 -0.00005 0.00080 0.00075 1.04781 D2 3.14139 0.00000 -0.00005 0.00087 0.00082 -3.14098 D3 -1.04738 0.00000 -0.00005 0.00087 0.00082 -1.04656 D4 3.14145 0.00000 -0.00004 0.00076 0.00072 -3.14101 D5 -1.04740 0.00000 -0.00004 0.00083 0.00079 -1.04661 D6 1.04702 0.00000 -0.00004 0.00082 0.00079 1.04781 D7 -1.04738 0.00000 -0.00005 0.00084 0.00079 -1.04659 D8 1.04695 0.00000 -0.00005 0.00091 0.00086 1.04781 D9 3.14137 0.00000 -0.00004 0.00090 0.00086 -3.14095 D10 1.04732 0.00000 -0.00001 -0.00026 -0.00027 1.04706 D11 -1.04702 0.00000 -0.00001 -0.00035 -0.00037 -1.04738 D12 -3.14142 0.00000 -0.00001 -0.00034 -0.00035 3.14141 D13 -3.14138 0.00000 -0.00002 -0.00033 -0.00035 3.14146 D14 1.04747 0.00000 -0.00002 -0.00042 -0.00045 1.04702 D15 -1.04694 0.00000 -0.00002 -0.00041 -0.00043 -1.04738 D16 -1.04700 0.00000 -0.00001 -0.00032 -0.00033 -1.04733 D17 -3.14134 0.00000 -0.00002 -0.00041 -0.00043 3.14142 D18 1.04744 0.00000 -0.00002 -0.00040 -0.00041 1.04702 D19 1.04714 0.00000 0.00007 -0.00073 -0.00066 1.04647 D20 3.14151 0.00000 0.00006 -0.00069 -0.00063 3.14088 D21 -1.04728 0.00000 0.00006 -0.00070 -0.00064 -1.04792 D22 3.14156 0.00000 0.00007 -0.00075 -0.00069 3.14088 D23 -1.04725 0.00000 0.00006 -0.00071 -0.00065 -1.04790 D24 1.04715 0.00000 0.00006 -0.00073 -0.00067 1.04648 D25 -1.04726 0.00000 0.00007 -0.00076 -0.00070 -1.04796 D26 1.04711 0.00000 0.00006 -0.00072 -0.00066 1.04645 D27 3.14151 0.00000 0.00006 -0.00074 -0.00068 3.14083 D28 1.04753 0.00000 -0.00001 -0.00045 -0.00046 1.04707 D29 -1.04691 0.00000 0.00000 -0.00039 -0.00040 -1.04730 D30 -3.14127 0.00000 0.00000 -0.00041 -0.00041 3.14151 D31 -3.14129 0.00000 -0.00001 -0.00042 -0.00043 3.14146 D32 1.04745 0.00000 0.00000 -0.00036 -0.00036 1.04709 D33 -1.04691 0.00000 0.00000 -0.00037 -0.00037 -1.04728 D34 -1.04687 0.00000 -0.00002 -0.00044 -0.00046 -1.04733 D35 -3.14131 0.00000 -0.00001 -0.00038 -0.00039 3.14149 D36 1.04751 0.00000 -0.00001 -0.00039 -0.00040 1.04712 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.007731 0.001800 NO RMS Displacement 0.003117 0.001200 NO Predicted change in Energy=-5.646536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928058 0.751121 -0.923547 2 1 0 0.450039 1.684193 -1.221713 3 1 0 1.858427 0.960094 -0.395537 4 1 0 1.126615 0.135973 -1.801166 5 6 0 -1.293404 -0.297111 -0.719065 6 1 0 -1.077134 -0.904282 -1.598046 7 1 0 -1.955849 -0.839249 -0.044317 8 1 0 -1.754514 0.643810 -1.019228 9 6 0 0.650022 -1.295275 0.422079 10 1 0 1.582679 -1.070052 0.939253 11 1 0 -0.027286 -1.829127 1.088626 12 1 0 0.850503 -1.895178 -0.465595 13 6 0 -0.284557 0.841250 1.220483 14 1 0 -0.753291 1.773394 0.905122 15 1 0 -0.954956 0.290500 1.880247 16 1 0 0.654952 1.049945 1.732161 17 7 0 0.000043 -0.000012 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089968 0.000000 3 H 1.089977 1.786181 0.000000 4 H 1.089976 1.786199 1.786202 0.000000 5 C 2.464852 2.686599 3.408706 2.686074 0.000000 6 H 2.686281 3.028876 3.679599 2.445383 1.089971 7 H 3.408701 3.679990 4.231985 3.679560 1.089969 8 H 2.686422 2.446110 3.679996 3.028239 1.089978 9 C 2.464903 3.408706 2.686155 2.686713 2.464842 10 H 2.686117 3.679473 2.445240 3.028595 3.408711 11 H 3.408695 4.231894 3.679458 3.680217 2.686610 12 H 2.686751 3.680215 3.028762 2.446541 2.685964 13 C 2.464837 2.685984 2.686638 3.408693 2.464850 14 H 2.686263 2.445279 3.028901 3.679564 2.686391 15 H 3.408691 3.679477 3.680037 4.231975 2.686309 16 H 2.686385 3.028140 2.446124 3.679974 3.408689 17 N 1.509411 2.128753 2.128810 2.128802 1.509406 6 7 8 9 10 6 H 0.000000 7 H 1.786182 0.000000 8 H 1.786187 1.786184 0.000000 9 C 2.686420 2.686271 3.408696 0.000000 10 H 3.679671 3.679927 4.232001 1.089974 0.000000 11 H 3.029146 2.445971 3.679916 1.089968 1.786195 12 H 2.445426 3.027883 3.679549 1.089973 1.786201 13 C 3.408690 2.686450 2.686272 2.464879 2.686771 14 H 3.679766 3.028776 2.445716 3.408717 3.680096 15 H 3.679804 2.445826 3.028378 2.686428 3.029218 16 H 4.231951 3.679839 3.679757 2.686335 2.446174 17 N 2.128784 2.128802 2.128796 1.509418 2.128837 11 12 13 14 15 11 H 0.000000 12 H 1.786191 0.000000 13 C 2.685980 3.408703 0.000000 14 H 3.679527 4.231955 1.089980 0.000000 15 H 2.445415 3.679653 1.089976 1.786200 0.000000 16 H 3.027977 3.679962 1.089975 1.786203 1.786195 17 N 2.128743 2.128779 1.509416 2.128792 2.128804 16 17 16 H 0.000000 17 N 2.128790 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.997251 0.518986 1.007216 2 1 0 -1.869418 0.900109 0.476087 3 1 0 -1.289341 -0.297463 1.667630 4 1 0 -0.532523 1.318338 1.584374 5 6 0 0.414328 1.121317 -0.921550 6 1 0 0.868206 1.915637 -0.329024 7 1 0 1.133898 0.736602 -1.644215 8 1 0 -0.468510 1.498277 -1.437836 9 6 0 1.213912 -0.532311 0.722113 10 1 0 0.904233 -1.340296 1.384912 11 1 0 1.926791 -0.904915 -0.013413 12 1 0 1.662188 0.274950 1.301266 13 6 0 -0.630988 -1.108000 -0.807774 14 1 0 -1.505820 -0.713672 -1.324719 15 1 0 0.096505 -1.475450 -1.531503 16 1 0 -0.926252 -1.912048 -0.133703 17 7 0 0.000006 -0.000004 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177775 4.6176557 4.6176316 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.1008947690 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NMe4plus_proper\JakeHooton_NMe4_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.657125 -0.568698 0.051252 -0.492080 Ang= -97.84 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181275297 A.U. after 8 cycles NFock= 8 Conv=0.31D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054112 -0.000057058 0.000054954 2 1 -0.000060489 0.000114510 -0.000040514 3 1 0.000101547 0.000018882 0.000069625 4 1 0.000016278 -0.000076359 -0.000094131 5 6 0.000078630 0.000026566 0.000049587 6 1 0.000030320 -0.000069707 -0.000106057 7 1 -0.000068945 -0.000064772 0.000089296 8 1 -0.000045750 0.000113712 -0.000034824 9 6 -0.000047363 0.000096722 -0.000033972 10 1 0.000104551 0.000036205 0.000061889 11 1 -0.000085263 -0.000070701 0.000077230 12 1 0.000027496 -0.000069449 -0.000109040 13 6 0.000019861 -0.000051792 -0.000081397 14 1 -0.000048511 0.000101013 -0.000041036 15 1 -0.000077901 -0.000068740 0.000069433 16 1 0.000113720 0.000021539 0.000059269 17 7 -0.000004068 -0.000000570 0.000009688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114510 RMS 0.000068417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136005 RMS 0.000049283 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= -5.77D-05 DEPred=-5.65D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.4078D-02 Trust test= 1.02D+00 RLast= 2.80D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.04733 Eigenvalues --- 0.04734 0.04734 0.05822 0.05822 0.05822 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05823 Eigenvalues --- 0.14367 0.14384 0.14484 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.29454 Eigenvalues --- 0.29459 0.29461 0.30856 0.34708 0.34708 Eigenvalues --- 0.34709 0.34709 0.34710 0.34711 0.34711 Eigenvalues --- 0.34712 0.34712 0.34714 0.34715 0.35299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.39098294D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99415 0.00585 Iteration 1 RMS(Cart)= 0.00058718 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 0.00014 0.00000 0.00039 0.00039 2.06013 R2 2.05976 0.00012 0.00000 0.00036 0.00035 2.06011 R3 2.05976 0.00012 0.00000 0.00035 0.00035 2.06010 R4 2.85237 0.00001 0.00002 -0.00002 0.00001 2.85238 R5 2.05975 0.00013 0.00000 0.00038 0.00037 2.06012 R6 2.05974 0.00013 0.00000 0.00037 0.00037 2.06011 R7 2.05976 0.00013 0.00000 0.00036 0.00036 2.06012 R8 2.85236 0.00000 0.00002 -0.00003 0.00000 2.85236 R9 2.05975 0.00013 0.00000 0.00036 0.00036 2.06012 R10 2.05974 0.00013 0.00000 0.00039 0.00038 2.06012 R11 2.05975 0.00013 0.00000 0.00038 0.00038 2.06013 R12 2.85239 0.00000 0.00002 -0.00003 0.00000 2.85238 R13 2.05976 0.00012 0.00000 0.00034 0.00034 2.06011 R14 2.05976 0.00012 0.00000 0.00036 0.00036 2.06011 R15 2.05975 0.00013 0.00000 0.00037 0.00037 2.06012 R16 2.85238 0.00000 0.00002 -0.00003 0.00000 2.85238 A1 1.92062 0.00001 0.00003 0.00001 0.00005 1.92067 A2 1.92065 0.00000 0.00003 -0.00002 0.00001 1.92066 A3 1.90048 0.00001 -0.00003 0.00009 0.00006 1.90053 A4 1.92064 0.00001 0.00003 0.00001 0.00004 1.92068 A5 1.90054 -0.00001 -0.00003 -0.00004 -0.00008 1.90047 A6 1.90053 -0.00001 -0.00003 -0.00005 -0.00008 1.90045 A7 1.92063 0.00001 0.00003 0.00001 0.00004 1.92067 A8 1.92063 0.00000 0.00003 -0.00002 0.00001 1.92063 A9 1.90052 0.00000 -0.00003 0.00003 -0.00001 1.90051 A10 1.92062 0.00001 0.00003 0.00004 0.00007 1.92069 A11 1.90055 -0.00002 -0.00003 -0.00006 -0.00009 1.90046 A12 1.90053 -0.00001 -0.00003 0.00000 -0.00003 1.90050 A13 1.92065 0.00001 0.00003 -0.00001 0.00002 1.92067 A14 1.92065 0.00001 0.00003 -0.00003 0.00000 1.92065 A15 1.90058 -0.00002 -0.00003 -0.00007 -0.00010 1.90047 A16 1.92064 0.00000 0.00003 -0.00003 0.00000 1.92065 A17 1.90045 0.00001 -0.00003 0.00010 0.00007 1.90052 A18 1.90050 0.00000 -0.00003 0.00004 0.00001 1.90051 A19 1.92064 0.00001 0.00003 0.00000 0.00003 1.92066 A20 1.92064 0.00001 0.00003 -0.00001 0.00002 1.92067 A21 1.90051 -0.00001 -0.00003 0.00000 -0.00004 1.90047 A22 1.92063 0.00001 0.00003 0.00000 0.00003 1.92066 A23 1.90053 -0.00001 -0.00003 -0.00002 -0.00005 1.90048 A24 1.90051 0.00000 -0.00003 0.00004 0.00001 1.90052 A25 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A26 1.91068 -0.00001 0.00000 -0.00007 -0.00007 1.91061 A27 1.91061 0.00000 0.00000 0.00004 0.00004 1.91064 A28 1.91061 0.00000 0.00000 0.00003 0.00003 1.91064 A29 1.91062 0.00000 0.00000 0.00000 0.00000 1.91063 A30 1.91065 0.00000 0.00000 0.00000 0.00000 1.91065 D1 1.04781 0.00000 0.00000 -0.00054 -0.00054 1.04727 D2 -3.14098 0.00000 0.00000 -0.00055 -0.00055 -3.14153 D3 -1.04656 0.00000 0.00000 -0.00057 -0.00057 -1.04713 D4 -3.14101 0.00000 0.00000 -0.00050 -0.00050 -3.14151 D5 -1.04661 0.00000 0.00000 -0.00050 -0.00051 -1.04712 D6 1.04781 0.00000 0.00000 -0.00052 -0.00053 1.04728 D7 -1.04659 0.00000 0.00000 -0.00054 -0.00055 -1.04713 D8 1.04781 0.00000 -0.00001 -0.00055 -0.00055 1.04726 D9 -3.14095 0.00000 -0.00001 -0.00057 -0.00057 -3.14152 D10 1.04706 0.00000 0.00000 -0.00014 -0.00014 1.04692 D11 -1.04738 0.00000 0.00000 -0.00007 -0.00007 -1.04745 D12 3.14141 0.00000 0.00000 -0.00009 -0.00009 3.14132 D13 3.14146 0.00000 0.00000 -0.00014 -0.00014 3.14131 D14 1.04702 0.00000 0.00000 -0.00008 -0.00007 1.04694 D15 -1.04738 0.00000 0.00000 -0.00010 -0.00009 -1.04747 D16 -1.04733 0.00000 0.00000 -0.00013 -0.00013 -1.04746 D17 3.14142 0.00000 0.00000 -0.00007 -0.00006 3.14135 D18 1.04702 0.00000 0.00000 -0.00009 -0.00008 1.04694 D19 1.04647 0.00000 0.00000 0.00142 0.00143 1.04790 D20 3.14088 0.00000 0.00000 0.00140 0.00141 -3.14090 D21 -1.04792 0.00000 0.00000 0.00142 0.00143 -1.04650 D22 3.14088 0.00000 0.00000 0.00143 0.00143 -3.14088 D23 -1.04790 0.00000 0.00000 0.00141 0.00141 -1.04649 D24 1.04648 0.00000 0.00000 0.00143 0.00143 1.04791 D25 -1.04796 0.00001 0.00000 0.00148 0.00148 -1.04648 D26 1.04645 0.00001 0.00000 0.00145 0.00146 1.04791 D27 3.14083 0.00000 0.00000 0.00148 0.00148 -3.14088 D28 1.04707 0.00000 0.00000 -0.00039 -0.00039 1.04668 D29 -1.04730 0.00000 0.00000 -0.00042 -0.00042 -1.04772 D30 3.14151 0.00000 0.00000 -0.00046 -0.00045 3.14106 D31 3.14146 0.00000 0.00000 -0.00041 -0.00041 3.14105 D32 1.04709 0.00000 0.00000 -0.00044 -0.00044 1.04666 D33 -1.04728 0.00000 0.00000 -0.00048 -0.00047 -1.04775 D34 -1.04733 0.00000 0.00000 -0.00040 -0.00040 -1.04773 D35 3.14149 0.00000 0.00000 -0.00043 -0.00043 3.14106 D36 1.04712 0.00000 0.00000 -0.00047 -0.00046 1.04665 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002455 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-3.139520D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.927967 0.751030 -0.923694 2 1 0 0.449701 1.684045 -1.222393 3 1 0 1.858345 0.960422 -0.395479 4 1 0 1.126813 0.135424 -1.801156 5 6 0 -1.293536 -0.297061 -0.718890 6 1 0 -1.077344 -0.904286 -1.598098 7 1 0 -1.955929 -0.839341 -0.043888 8 1 0 -1.754747 0.644056 -1.018976 9 6 0 0.650043 -1.295253 0.422018 10 1 0 1.582202 -1.069823 0.940404 11 1 0 -0.027850 -1.829920 1.087649 12 1 0 0.851802 -1.894647 -0.465955 13 6 0 -0.284399 0.841297 1.220508 14 1 0 -0.752827 1.773778 0.905065 15 1 0 -0.955205 0.290627 1.880237 16 1 0 0.655298 1.049643 1.732402 17 7 0 0.000012 0.000003 -0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090173 0.000000 3 H 1.090164 1.786531 0.000000 4 H 1.090160 1.786525 1.786530 0.000000 5 C 2.464856 2.686479 3.408842 2.686342 0.000000 6 H 2.686292 3.028610 3.679905 2.445514 1.090169 7 H 3.408841 3.680137 4.232192 3.679872 1.090165 8 H 2.686537 2.445925 3.680118 3.028845 1.090169 9 C 2.464844 3.408877 2.686329 2.686382 2.464864 10 H 2.686706 3.680223 2.445963 3.029216 3.408854 11 H 3.408869 4.232293 3.680137 3.679813 2.686112 12 H 2.686062 3.679799 3.028121 2.445319 2.686770 13 C 2.464870 2.686428 2.686439 3.408846 2.464849 14 H 2.686158 2.445446 3.028396 3.679794 2.686628 15 H 3.408862 3.679904 3.680159 4.232203 2.686132 16 H 2.686701 3.029117 2.446049 3.680238 3.408869 17 N 1.509415 2.128953 2.128896 2.128884 1.509404 6 7 8 9 10 6 H 0.000000 7 H 1.786532 0.000000 8 H 1.786511 1.786543 0.000000 9 C 2.686557 2.686264 3.408871 0.000000 10 H 3.680296 3.679718 4.232231 1.090166 0.000000 11 H 3.028444 2.445222 3.679755 1.090171 1.786531 12 H 2.446256 3.029053 3.680346 1.090172 1.786522 13 C 3.408865 2.686494 2.686283 2.464876 2.686082 14 H 3.680104 3.029250 2.445822 3.408861 3.679630 15 H 3.679884 2.445512 3.028137 2.686678 3.028621 16 H 4.232270 3.679941 3.680067 2.686200 2.445107 17 N 2.128925 2.128880 2.128914 1.509416 2.128903 11 12 13 14 15 11 H 0.000000 12 H 1.786522 0.000000 13 C 2.686795 3.408885 0.000000 14 H 3.680430 4.232242 1.090161 0.000000 15 H 2.446406 3.680396 1.090165 1.786520 0.000000 16 H 3.028907 3.679704 1.090171 1.786526 1.786527 17 N 2.128942 2.128932 1.509414 2.128898 2.128903 16 17 16 H 0.000000 17 N 2.128941 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583590 0.662004 1.224537 2 1 0 -0.202150 1.223058 1.730807 3 1 0 0.979279 -0.107904 1.887206 4 1 0 1.383048 1.335234 0.914574 5 6 0 -0.552098 1.055118 -0.927483 6 1 0 0.256167 1.725442 -1.220470 7 1 0 -0.970534 0.567086 -1.807935 8 1 0 -1.329215 1.612988 -0.404662 9 6 0 1.077861 -0.781221 -0.711503 10 1 0 1.469134 -1.540360 -0.033952 11 1 0 0.646718 -1.254401 -1.593937 12 1 0 1.873884 -0.096931 -1.005730 13 6 0 -1.109354 -0.935899 0.414455 14 1 0 -1.881693 -0.362466 0.927404 15 1 0 -1.524075 -1.408022 -0.476368 16 1 0 -0.700505 -1.693722 1.083051 17 7 0 -0.000007 -0.000002 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175592 4.6174947 4.6174810 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0914574714 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NMe4plus_proper\JakeHooton_NMe4_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.834145 0.036594 -0.542792 0.090778 Ang= 66.95 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181274574 A.U. after 7 cycles NFock= 7 Conv=0.57D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003496 0.000003524 0.000003934 2 1 0.000003594 -0.000004219 0.000002367 3 1 0.000002605 0.000005601 -0.000000694 4 1 0.000005415 0.000000849 -0.000005089 5 6 -0.000005062 -0.000004485 -0.000009876 6 1 0.000009001 0.000001813 0.000010401 7 1 -0.000003698 0.000002320 -0.000006081 8 1 -0.000002152 -0.000002720 0.000002163 9 6 -0.000001599 -0.000002211 0.000002118 10 1 0.000003645 -0.000006051 -0.000004069 11 1 0.000004679 0.000007061 0.000003633 12 1 -0.000000587 -0.000000821 0.000002154 13 6 0.000000229 0.000000980 0.000008598 14 1 -0.000005418 -0.000003527 0.000004464 15 1 0.000000682 0.000000575 0.000002408 16 1 -0.000004699 0.000000078 -0.000011528 17 7 -0.000010132 0.000001233 -0.000004903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011528 RMS 0.000004800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016799 RMS 0.000004600 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= 7.22D-07 DEPred=-3.14D-07 R=-2.30D+00 Trust test=-2.30D+00 RLast= 4.97D-03 DXMaxT set to 1.50D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00230 0.00273 0.04722 Eigenvalues --- 0.04734 0.04735 0.05820 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05823 0.05831 Eigenvalues --- 0.14379 0.14391 0.14482 0.15929 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16160 0.29404 Eigenvalues --- 0.29454 0.29460 0.31300 0.32824 0.34708 Eigenvalues --- 0.34708 0.34709 0.34710 0.34710 0.34711 Eigenvalues --- 0.34711 0.34712 0.34714 0.34714 0.35132 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.82885421D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89979 0.10014 0.00006 Iteration 1 RMS(Cart)= 0.00058916 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06013 -0.00001 -0.00004 0.00007 0.00003 2.06016 R2 2.06011 0.00000 -0.00004 0.00008 0.00005 2.06016 R3 2.06010 0.00001 -0.00003 0.00009 0.00005 2.06015 R4 2.85238 0.00001 0.00000 0.00003 0.00003 2.85242 R5 2.06012 -0.00001 -0.00004 0.00006 0.00002 2.06014 R6 2.06011 0.00000 -0.00004 0.00007 0.00003 2.06015 R7 2.06012 0.00000 -0.00004 0.00007 0.00004 2.06016 R8 2.85236 0.00000 0.00000 0.00001 0.00001 2.85237 R9 2.06012 0.00000 -0.00004 0.00007 0.00004 2.06015 R10 2.06012 0.00000 -0.00004 0.00007 0.00003 2.06016 R11 2.06013 0.00000 -0.00004 0.00008 0.00004 2.06016 R12 2.85238 0.00001 0.00000 0.00001 0.00001 2.85240 R13 2.06011 0.00000 -0.00003 0.00007 0.00003 2.06014 R14 2.06011 0.00000 -0.00004 0.00007 0.00004 2.06015 R15 2.06012 -0.00001 -0.00004 0.00006 0.00002 2.06014 R16 2.85238 0.00000 0.00000 0.00001 0.00001 2.85239 A1 1.92067 0.00000 0.00000 -0.00003 -0.00003 1.92064 A2 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92066 A3 1.90053 0.00000 -0.00001 0.00000 -0.00001 1.90053 A4 1.92068 0.00000 0.00000 -0.00001 -0.00001 1.92067 A5 1.90047 0.00000 0.00001 0.00001 0.00002 1.90048 A6 1.90045 0.00001 0.00001 0.00003 0.00004 1.90049 A7 1.92067 0.00000 0.00000 0.00001 0.00001 1.92068 A8 1.92063 0.00001 0.00000 0.00004 0.00004 1.92067 A9 1.90051 -0.00002 0.00000 -0.00010 -0.00010 1.90041 A10 1.92069 -0.00001 -0.00001 -0.00001 -0.00002 1.92067 A11 1.90046 0.00001 0.00001 0.00005 0.00005 1.90051 A12 1.90050 0.00000 0.00000 0.00001 0.00002 1.90052 A13 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92065 A14 1.92065 -0.00001 0.00000 -0.00003 -0.00003 1.92063 A15 1.90047 0.00001 0.00001 0.00003 0.00004 1.90052 A16 1.92065 0.00000 0.00000 0.00001 0.00001 1.92066 A17 1.90052 0.00000 -0.00001 -0.00001 -0.00002 1.90050 A18 1.90051 0.00000 0.00000 0.00001 0.00001 1.90051 A19 1.92066 0.00000 0.00000 -0.00001 -0.00001 1.92065 A20 1.92067 0.00000 0.00000 0.00000 0.00000 1.92067 A21 1.90047 0.00001 0.00000 0.00003 0.00003 1.90051 A22 1.92066 0.00000 0.00000 0.00002 0.00002 1.92068 A23 1.90048 0.00000 0.00000 0.00002 0.00002 1.90050 A24 1.90052 -0.00001 0.00000 -0.00007 -0.00007 1.90045 A25 1.91063 0.00000 0.00000 0.00002 0.00002 1.91065 A26 1.91061 0.00000 0.00001 -0.00003 -0.00002 1.91059 A27 1.91064 0.00000 0.00000 0.00000 0.00000 1.91064 A28 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A29 1.91063 0.00000 0.00000 0.00004 0.00004 1.91067 A30 1.91065 0.00000 0.00000 -0.00003 -0.00003 1.91062 D1 1.04727 0.00000 0.00005 -0.00025 -0.00019 1.04707 D2 -3.14153 0.00000 0.00006 -0.00026 -0.00021 3.14145 D3 -1.04713 0.00000 0.00006 -0.00031 -0.00026 -1.04738 D4 -3.14151 0.00000 0.00005 -0.00027 -0.00022 3.14145 D5 -1.04712 0.00000 0.00005 -0.00029 -0.00024 -1.04736 D6 1.04728 0.00000 0.00005 -0.00034 -0.00029 1.04700 D7 -1.04713 0.00000 0.00005 -0.00026 -0.00020 -1.04733 D8 1.04726 0.00000 0.00006 -0.00027 -0.00022 1.04704 D9 -3.14152 0.00000 0.00006 -0.00032 -0.00027 3.14140 D10 1.04692 0.00000 0.00001 0.00015 0.00016 1.04708 D11 -1.04745 0.00000 0.00001 0.00017 0.00018 -1.04727 D12 3.14132 0.00000 0.00001 0.00018 0.00019 3.14151 D13 3.14131 0.00000 0.00001 0.00013 0.00014 3.14146 D14 1.04694 0.00000 0.00001 0.00016 0.00017 1.04711 D15 -1.04747 0.00000 0.00001 0.00017 0.00018 -1.04729 D16 -1.04746 0.00000 0.00001 0.00015 0.00017 -1.04729 D17 3.14135 0.00000 0.00001 0.00018 0.00019 3.14154 D18 1.04694 0.00000 0.00001 0.00019 0.00020 1.04714 D19 1.04790 0.00000 -0.00014 -0.00109 -0.00123 1.04667 D20 -3.14090 0.00000 -0.00014 -0.00109 -0.00123 3.14106 D21 -1.04650 0.00000 -0.00014 -0.00105 -0.00119 -1.04769 D22 -3.14088 0.00000 -0.00014 -0.00109 -0.00123 3.14108 D23 -1.04649 0.00000 -0.00014 -0.00109 -0.00123 -1.04772 D24 1.04791 0.00000 -0.00014 -0.00106 -0.00120 1.04671 D25 -1.04648 0.00000 -0.00015 -0.00108 -0.00123 -1.04770 D26 1.04791 0.00000 -0.00015 -0.00108 -0.00122 1.04669 D27 -3.14088 0.00000 -0.00015 -0.00104 -0.00119 3.14112 D28 1.04668 0.00000 0.00004 0.00106 0.00110 1.04778 D29 -1.04772 0.00000 0.00004 0.00101 0.00105 -1.04666 D30 3.14106 0.00000 0.00005 0.00101 0.00106 -3.14107 D31 3.14105 0.00000 0.00004 0.00108 0.00112 -3.14101 D32 1.04666 0.00000 0.00004 0.00103 0.00108 1.04774 D33 -1.04775 0.00000 0.00005 0.00103 0.00108 -1.04667 D34 -1.04773 0.00000 0.00004 0.00108 0.00112 -1.04661 D35 3.14106 0.00000 0.00004 0.00103 0.00107 -3.14105 D36 1.04665 0.00000 0.00005 0.00103 0.00107 1.04773 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002211 0.001800 NO RMS Displacement 0.000589 0.001200 YES Predicted change in Energy=-3.745363D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928104 0.751065 -0.923538 2 1 0 0.449825 1.684036 -1.222406 3 1 0 1.858357 0.960601 -0.395110 4 1 0 1.127238 0.135431 -1.800947 5 6 0 -1.293496 -0.296966 -0.719069 6 1 0 -1.077128 -0.904295 -1.598174 7 1 0 -1.956100 -0.839139 -0.044158 8 1 0 -1.754573 0.644184 -1.019325 9 6 0 0.649919 -1.295300 0.421996 10 1 0 1.582671 -1.070028 0.939425 11 1 0 -0.027577 -1.829399 1.088515 12 1 0 0.850632 -1.895187 -0.465905 13 6 0 -0.284493 0.841220 1.220557 14 1 0 -0.753844 1.773311 0.905276 15 1 0 -0.954512 0.290084 1.880730 16 1 0 0.655344 1.050362 1.731889 17 7 0 -0.000021 0.000015 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090188 1.786544 0.000000 4 H 1.090187 1.786555 1.786566 0.000000 5 C 2.464890 2.686426 3.408900 2.686518 0.000000 6 H 2.686319 3.028572 3.679982 2.445686 1.090179 7 H 3.408913 3.680102 4.232293 3.680090 1.090183 8 H 2.686513 2.445793 3.680085 3.028960 1.090188 9 C 2.464844 3.408891 2.686461 2.686318 2.464865 10 H 2.686162 3.679908 2.445494 3.028232 3.408894 11 H 3.408882 4.232315 3.679943 3.680101 2.686682 12 H 2.686648 3.680187 3.029198 2.445865 2.686202 13 C 2.464886 2.686565 2.686343 3.408902 2.464895 14 H 2.686726 2.446185 3.029042 3.680322 2.686218 15 H 3.408910 3.680315 3.679847 4.232298 2.686725 16 H 2.686126 3.028472 2.445286 3.679772 3.408880 17 N 1.509433 2.128974 2.128942 2.128947 1.509409 6 7 8 9 10 6 H 0.000000 7 H 1.786561 0.000000 8 H 1.786557 1.786564 0.000000 9 C 2.686385 2.686395 3.408898 0.000000 10 H 3.679865 3.680169 4.232307 1.090186 0.000000 11 H 3.029137 2.445969 3.680233 1.090188 1.786552 12 H 2.445436 3.028341 3.679914 1.090192 1.786538 13 C 3.408862 2.686519 2.686454 2.464862 2.686672 14 H 3.679857 3.028488 2.445501 3.408883 3.680359 15 H 3.680264 2.446122 3.029158 2.686177 3.028739 16 H 4.232194 3.680244 3.679927 2.686630 2.446219 17 N 2.128862 2.128937 2.128944 1.509423 2.128956 11 12 13 14 15 11 H 0.000000 12 H 1.786561 0.000000 13 C 2.686196 3.408898 0.000000 14 H 3.679750 4.232299 1.090177 0.000000 15 H 2.445203 3.679762 1.090186 1.786544 0.000000 16 H 3.028751 3.680312 1.090181 1.786549 1.786565 17 N 2.128946 2.128957 1.509418 2.128937 2.128940 16 17 16 H 0.000000 17 N 2.128901 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193087 0.398370 0.834383 2 1 0 0.936783 0.294777 1.888937 3 1 0 2.030356 -0.254706 0.587436 4 1 0 1.449119 1.434487 0.612085 5 6 0 -1.168047 0.896604 0.331895 6 1 0 -0.893650 1.928876 0.113695 7 1 0 -2.023702 0.600987 -0.275530 8 1 0 -1.406094 0.788951 1.390315 9 6 0 0.340849 0.138885 -1.463838 10 1 0 1.185142 -0.511650 -1.692922 11 1 0 -0.526364 -0.151428 -2.057275 12 1 0 0.602921 1.177175 -1.668265 13 6 0 -0.365891 -1.433862 0.297562 14 1 0 -0.610635 -1.523310 1.356139 15 1 0 -1.227449 -1.711655 -0.309937 16 1 0 0.483779 -2.072466 0.055201 17 7 0 -0.000028 -0.000003 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174731 4.6174681 4.6173929 Standard basis: 6-31G(d,p) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A symmetry. There are 135 symmetry adapted basis functions of A symmetry. 135 basis functions, 224 primitive gaussians, 135 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 213.0896028385 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabProject\NMe4plus_proper\JakeHooton_NMe4_opt_631Gdp_ultrafine_scfconver9.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883011 -0.261356 -0.349902 -0.171910 Ang= -55.98 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273276 A.U. after 7 cycles NFock= 7 Conv=0.39D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000076 0.000010751 -0.000006920 2 1 0.000005012 -0.000013203 0.000005308 3 1 -0.000012325 -0.000006831 -0.000012218 4 1 -0.000000647 0.000008749 0.000013848 5 6 -0.000005722 -0.000002668 -0.000003898 6 1 -0.000012008 0.000005183 0.000004201 7 1 0.000006840 0.000005517 -0.000008178 8 1 0.000007953 -0.000016531 0.000003655 9 6 0.000006929 -0.000013419 0.000002241 10 1 -0.000012196 -0.000002854 -0.000002055 11 1 0.000008690 0.000006858 -0.000010597 12 1 -0.000005281 0.000012237 0.000014033 13 6 -0.000001955 0.000002737 0.000008950 14 1 0.000006611 -0.000003620 0.000004073 15 1 0.000008399 0.000008459 -0.000011338 16 1 -0.000015120 -0.000003056 0.000002100 17 7 0.000014897 0.000001692 -0.000003205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016531 RMS 0.000008474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019023 RMS 0.000006479 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 1.30D-06 DEPred=-3.75D-08 R=-3.47D+01 Trust test=-3.47D+01 RLast= 4.97D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 1 1 0 Eigenvalues --- 0.00226 0.00230 0.00232 0.00401 0.04715 Eigenvalues --- 0.04734 0.04819 0.05820 0.05823 0.05823 Eigenvalues --- 0.05823 0.05823 0.05823 0.05825 0.05896 Eigenvalues --- 0.14368 0.14387 0.14465 0.15908 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.17102 0.29427 Eigenvalues --- 0.29460 0.29584 0.31105 0.34262 0.34708 Eigenvalues --- 0.34708 0.34709 0.34710 0.34710 0.34711 Eigenvalues --- 0.34712 0.34713 0.34714 0.34922 0.36782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-6.88478681D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.57174 0.35160 0.07735 -0.00068 Iteration 1 RMS(Cart)= 0.00023545 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06016 -0.00001 -0.00004 0.00000 -0.00004 2.06012 R2 2.06016 -0.00002 -0.00005 0.00000 -0.00004 2.06012 R3 2.06015 -0.00002 -0.00005 0.00001 -0.00004 2.06012 R4 2.85242 -0.00001 -0.00002 0.00001 -0.00001 2.85241 R5 2.06014 -0.00001 -0.00004 0.00001 -0.00003 2.06011 R6 2.06015 -0.00001 -0.00004 0.00001 -0.00003 2.06012 R7 2.06016 -0.00002 -0.00004 0.00000 -0.00004 2.06011 R8 2.85237 0.00001 -0.00001 0.00002 0.00001 2.85238 R9 2.06015 -0.00001 -0.00004 0.00001 -0.00003 2.06012 R10 2.06016 -0.00002 -0.00004 0.00000 -0.00004 2.06012 R11 2.06016 -0.00002 -0.00005 0.00000 -0.00004 2.06012 R12 2.85240 0.00000 -0.00001 0.00000 0.00000 2.85239 R13 2.06014 -0.00001 -0.00004 0.00002 -0.00002 2.06011 R14 2.06015 -0.00002 -0.00004 0.00000 -0.00004 2.06011 R15 2.06014 -0.00001 -0.00004 0.00000 -0.00003 2.06011 R16 2.85239 0.00001 -0.00001 0.00002 0.00001 2.85240 A1 1.92064 0.00000 0.00001 0.00001 0.00001 1.92065 A2 1.92066 0.00000 0.00000 0.00001 0.00001 1.92066 A3 1.90053 0.00000 0.00000 -0.00001 -0.00001 1.90052 A4 1.92067 0.00000 0.00000 -0.00002 -0.00002 1.92065 A5 1.90048 0.00000 0.00000 0.00001 0.00001 1.90050 A6 1.90049 0.00000 -0.00001 0.00000 0.00000 1.90049 A7 1.92068 -0.00001 -0.00001 0.00000 -0.00001 1.92067 A8 1.92067 -0.00001 -0.00002 0.00000 -0.00002 1.92065 A9 1.90041 0.00002 0.00005 0.00001 0.00006 1.90047 A10 1.92067 0.00000 0.00000 -0.00001 -0.00001 1.92066 A11 1.90051 0.00000 -0.00001 0.00001 -0.00001 1.90051 A12 1.90052 0.00000 0.00000 -0.00001 -0.00001 1.90050 A13 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A14 1.92063 0.00000 0.00001 0.00001 0.00002 1.92064 A15 1.90052 0.00000 -0.00001 0.00002 0.00001 1.90053 A16 1.92066 0.00000 -0.00001 0.00001 0.00000 1.92066 A17 1.90050 0.00000 0.00001 -0.00002 -0.00001 1.90049 A18 1.90051 0.00000 0.00000 -0.00002 -0.00002 1.90050 A19 1.92065 0.00000 0.00000 0.00000 0.00000 1.92065 A20 1.92067 0.00000 -0.00001 0.00000 -0.00001 1.92066 A21 1.90051 0.00000 -0.00001 0.00002 0.00001 1.90052 A22 1.92068 0.00000 -0.00001 -0.00001 -0.00002 1.92066 A23 1.90050 0.00000 0.00000 -0.00001 -0.00002 1.90048 A24 1.90045 0.00001 0.00003 0.00000 0.00004 1.90049 A25 1.91065 0.00000 -0.00001 0.00000 -0.00001 1.91064 A26 1.91059 0.00000 0.00002 0.00001 0.00003 1.91062 A27 1.91064 0.00000 0.00000 0.00002 0.00001 1.91065 A28 1.91063 0.00000 0.00000 -0.00002 -0.00001 1.91062 A29 1.91067 0.00000 -0.00002 0.00000 -0.00002 1.91065 A30 1.91062 0.00000 0.00001 -0.00001 0.00000 1.91062 D1 1.04707 0.00000 0.00012 0.00006 0.00018 1.04726 D2 3.14145 0.00000 0.00013 0.00005 0.00018 -3.14156 D3 -1.04738 0.00000 0.00015 0.00005 0.00021 -1.04718 D4 3.14145 0.00000 0.00013 0.00007 0.00020 -3.14153 D5 -1.04736 0.00000 0.00014 0.00006 0.00020 -1.04716 D6 1.04700 0.00000 0.00016 0.00006 0.00022 1.04722 D7 -1.04733 0.00000 0.00013 0.00005 0.00018 -1.04715 D8 1.04704 0.00000 0.00014 0.00004 0.00018 1.04722 D9 3.14140 0.00000 0.00016 0.00005 0.00021 -3.14158 D10 1.04708 0.00000 -0.00006 0.00008 0.00002 1.04709 D11 -1.04727 0.00000 -0.00007 0.00007 -0.00001 -1.04728 D12 3.14151 0.00000 -0.00008 0.00009 0.00002 3.14153 D13 3.14146 0.00000 -0.00005 0.00009 0.00003 3.14149 D14 1.04711 0.00000 -0.00007 0.00008 0.00001 1.04712 D15 -1.04729 0.00000 -0.00007 0.00010 0.00003 -1.04726 D16 -1.04729 0.00000 -0.00006 0.00007 0.00001 -1.04728 D17 3.14154 0.00000 -0.00008 0.00006 -0.00001 3.14153 D18 1.04714 0.00000 -0.00008 0.00009 0.00001 1.04715 D19 1.04667 0.00000 0.00042 -0.00020 0.00022 1.04689 D20 3.14106 0.00000 0.00042 -0.00020 0.00022 3.14128 D21 -1.04769 0.00000 0.00040 -0.00022 0.00018 -1.04751 D22 3.14108 0.00000 0.00042 -0.00020 0.00022 3.14129 D23 -1.04772 0.00000 0.00042 -0.00020 0.00022 -1.04751 D24 1.04671 0.00000 0.00040 -0.00022 0.00018 1.04689 D25 -1.04770 0.00000 0.00041 -0.00021 0.00020 -1.04751 D26 1.04669 0.00000 0.00041 -0.00021 0.00020 1.04688 D27 3.14112 0.00000 0.00040 -0.00023 0.00016 3.14128 D28 1.04778 0.00000 -0.00044 -0.00017 -0.00061 1.04717 D29 -1.04666 0.00000 -0.00042 -0.00018 -0.00060 -1.04726 D30 -3.14107 0.00000 -0.00042 -0.00015 -0.00057 3.14155 D31 -3.14101 0.00000 -0.00045 -0.00017 -0.00062 3.14156 D32 1.04774 0.00000 -0.00043 -0.00018 -0.00060 1.04713 D33 -1.04667 0.00000 -0.00043 -0.00015 -0.00057 -1.04725 D34 -1.04661 -0.00001 -0.00045 -0.00018 -0.00063 -1.04724 D35 -3.14105 0.00000 -0.00043 -0.00019 -0.00062 3.14152 D36 1.04773 0.00000 -0.00042 -0.00016 -0.00059 1.04714 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-1.234870D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0902 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5094 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0902 -DE/DX = 0.0 ! ! 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) 110.0444 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0455 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.8922 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0465 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.8897 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.8901 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0471 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0463 -DE/DX = 0.0 ! ! A9 A(6,5,17) 108.8857 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.0466 -DE/DX = 0.0 ! ! A11 A(7,5,17) 108.8912 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8915 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.0453 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0437 -DE/DX = 0.0 ! ! A15 A(10,9,17) 108.8916 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.0457 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.8907 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8914 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.0454 -DE/DX = 0.0 ! ! A20 A(14,13,16) 110.0462 -DE/DX = 0.0 ! ! A21 A(14,13,17) 108.891 -DE/DX = 0.0 ! ! A22 A(15,13,16) 110.047 -DE/DX = 0.0 ! ! A23 A(15,13,17) 108.8907 -DE/DX = 0.0 ! ! A24 A(16,13,17) 108.888 -DE/DX = 0.0 ! ! A25 A(1,17,5) 109.4722 -DE/DX = 0.0 ! ! A26 A(1,17,9) 109.4685 -DE/DX = 0.0 ! ! A27 A(1,17,13) 109.4715 -DE/DX = 0.0 ! ! A28 A(5,17,9) 109.4712 -DE/DX = 0.0 ! ! A29 A(5,17,13) 109.4734 -DE/DX = 0.0 ! ! A30 A(9,17,13) 109.4705 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) 59.9928 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -180.0083 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) -60.0106 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) -180.0081 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -60.0092 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) 59.9884 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -60.0079 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 59.9911 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -180.0113 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 59.993 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -60.0043 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) 179.9953 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) 179.9923 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) 59.995 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) -60.0054 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -60.0055 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 179.9972 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) 59.9968 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) 59.9699 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 179.9695 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.0283 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) 179.9704 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) -60.0301 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 59.9721 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) -60.0289 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) 59.9707 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) 179.9729 -DE/DX = 0.0 ! ! D28 D(14,13,17,1) 60.0334 -DE/DX = 0.0 ! ! D29 D(14,13,17,5) -59.9694 -DE/DX = 0.0 ! ! D30 D(14,13,17,9) 180.0298 -DE/DX = 0.0 ! ! D31 D(15,13,17,1) 180.0335 -DE/DX = 0.0 ! ! D32 D(15,13,17,5) 60.0308 -DE/DX = 0.0 ! ! D33 D(15,13,17,9) -59.9701 -DE/DX = 0.0 ! ! D34 D(16,13,17,1) -59.9661 -DE/DX = 0.0 ! ! D35 D(16,13,17,5) 180.0311 -DE/DX = 0.0 ! ! D36 D(16,13,17,9) 60.0303 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.928104 0.751065 -0.923538 2 1 0 0.449825 1.684036 -1.222406 3 1 0 1.858357 0.960601 -0.395110 4 1 0 1.127238 0.135431 -1.800947 5 6 0 -1.293496 -0.296966 -0.719069 6 1 0 -1.077128 -0.904295 -1.598174 7 1 0 -1.956100 -0.839139 -0.044158 8 1 0 -1.754573 0.644184 -1.019325 9 6 0 0.649919 -1.295300 0.421996 10 1 0 1.582671 -1.070028 0.939425 11 1 0 -0.027577 -1.829399 1.088515 12 1 0 0.850632 -1.895187 -0.465905 13 6 0 -0.284493 0.841220 1.220557 14 1 0 -0.753844 1.773311 0.905276 15 1 0 -0.954512 0.290084 1.880730 16 1 0 0.655344 1.050362 1.731889 17 7 0 -0.000021 0.000015 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090187 0.000000 3 H 1.090188 1.786544 0.000000 4 H 1.090187 1.786555 1.786566 0.000000 5 C 2.464890 2.686426 3.408900 2.686518 0.000000 6 H 2.686319 3.028572 3.679982 2.445686 1.090179 7 H 3.408913 3.680102 4.232293 3.680090 1.090183 8 H 2.686513 2.445793 3.680085 3.028960 1.090188 9 C 2.464844 3.408891 2.686461 2.686318 2.464865 10 H 2.686162 3.679908 2.445494 3.028232 3.408894 11 H 3.408882 4.232315 3.679943 3.680101 2.686682 12 H 2.686648 3.680187 3.029198 2.445865 2.686202 13 C 2.464886 2.686565 2.686343 3.408902 2.464895 14 H 2.686726 2.446185 3.029042 3.680322 2.686218 15 H 3.408910 3.680315 3.679847 4.232298 2.686725 16 H 2.686126 3.028472 2.445286 3.679772 3.408880 17 N 1.509433 2.128974 2.128942 2.128947 1.509409 6 7 8 9 10 6 H 0.000000 7 H 1.786561 0.000000 8 H 1.786557 1.786564 0.000000 9 C 2.686385 2.686395 3.408898 0.000000 10 H 3.679865 3.680169 4.232307 1.090186 0.000000 11 H 3.029137 2.445969 3.680233 1.090188 1.786552 12 H 2.445436 3.028341 3.679914 1.090192 1.786538 13 C 3.408862 2.686519 2.686454 2.464862 2.686672 14 H 3.679857 3.028488 2.445501 3.408883 3.680359 15 H 3.680264 2.446122 3.029158 2.686177 3.028739 16 H 4.232194 3.680244 3.679927 2.686630 2.446219 17 N 2.128862 2.128937 2.128944 1.509423 2.128956 11 12 13 14 15 11 H 0.000000 12 H 1.786561 0.000000 13 C 2.686196 3.408898 0.000000 14 H 3.679750 4.232299 1.090177 0.000000 15 H 2.445203 3.679762 1.090186 1.786544 0.000000 16 H 3.028751 3.680312 1.090181 1.786549 1.786565 17 N 2.128946 2.128957 1.509418 2.128937 2.128940 16 17 16 H 0.000000 17 N 2.128901 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.193087 0.398370 0.834383 2 1 0 0.936783 0.294777 1.888937 3 1 0 2.030356 -0.254706 0.587436 4 1 0 1.449119 1.434487 0.612085 5 6 0 -1.168047 0.896604 0.331895 6 1 0 -0.893650 1.928876 0.113695 7 1 0 -2.023702 0.600987 -0.275530 8 1 0 -1.406094 0.788951 1.390315 9 6 0 0.340849 0.138885 -1.463838 10 1 0 1.185142 -0.511650 -1.692922 11 1 0 -0.526364 -0.151428 -2.057275 12 1 0 0.602921 1.177175 -1.668265 13 6 0 -0.365891 -1.433862 0.297562 14 1 0 -0.610635 -1.523310 1.356139 15 1 0 -1.227449 -1.711655 -0.309937 16 1 0 0.483779 -2.072466 0.055201 17 7 0 -0.000028 -0.000003 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174731 4.6174681 4.6173929 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.64880 -10.41435 -10.41435 -10.41435 -10.41433 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92555 -0.92555 -0.80745 Alpha occ. eigenvalues -- -0.69896 -0.69896 -0.69896 -0.62246 -0.62246 Alpha occ. eigenvalues -- -0.58034 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06863 -0.06663 -0.06663 -0.06663 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01163 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00426 -0.00426 0.03886 0.03886 Alpha virt. eigenvalues -- 0.03886 0.29165 0.29165 0.29166 0.29681 Alpha virt. eigenvalues -- 0.29681 0.37132 0.44843 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54824 0.54825 0.62478 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67966 Alpha virt. eigenvalues -- 0.73002 0.73118 0.73118 0.73118 0.73825 Alpha virt. eigenvalues -- 0.73825 0.77914 0.77914 0.77915 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27493 1.27495 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30286 1.58820 1.61879 1.61880 Alpha virt. eigenvalues -- 1.61881 1.63901 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69278 1.82225 1.82225 1.82225 1.83659 Alpha virt. eigenvalues -- 1.86854 1.86855 1.86857 1.90598 1.91317 Alpha virt. eigenvalues -- 1.91318 1.91318 1.92362 1.92363 2.10496 Alpha virt. eigenvalues -- 2.10496 2.10498 2.21819 2.21819 2.21819 Alpha virt. eigenvalues -- 2.40718 2.40719 2.44138 2.44140 2.44141 Alpha virt. eigenvalues -- 2.47237 2.47839 2.47839 2.47840 2.66404 Alpha virt. eigenvalues -- 2.66404 2.66405 2.71262 2.71264 2.75272 Alpha virt. eigenvalues -- 2.75273 2.75274 2.95978 3.03755 3.03756 Alpha virt. eigenvalues -- 3.03757 3.20520 3.20520 3.20521 3.23323 Alpha virt. eigenvalues -- 3.23323 3.23324 3.32449 3.32449 3.96325 Alpha virt. eigenvalues -- 4.31130 4.33174 4.33175 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928728 0.390116 0.390118 0.390118 -0.045924 -0.002990 2 H 0.390116 0.499897 -0.023036 -0.023037 -0.002989 -0.000389 3 H 0.390118 -0.023036 0.499901 -0.023034 0.003862 0.000010 4 H 0.390118 -0.023037 -0.023034 0.499899 -0.002990 0.003156 5 C -0.045924 -0.002989 0.003862 -0.002990 4.928715 0.390120 6 H -0.002990 -0.000389 0.000010 0.003156 0.390120 0.499908 7 H 0.003862 0.000010 -0.000192 0.000010 0.390120 -0.023035 8 H -0.002990 0.003155 0.000010 -0.000389 0.390118 -0.023035 9 C -0.045929 0.003862 -0.002993 -0.002988 -0.045926 -0.002992 10 H -0.002990 0.000011 0.003157 -0.000389 0.003862 0.000010 11 H 0.003862 -0.000192 0.000010 0.000011 -0.002989 -0.000388 12 H -0.002990 0.000010 -0.000388 0.003154 -0.002991 0.003158 13 C -0.045924 -0.002987 -0.002993 0.003862 -0.045924 0.003863 14 H -0.002988 0.003153 -0.000389 0.000010 -0.002991 0.000011 15 H 0.003862 0.000010 0.000011 -0.000192 -0.002988 0.000010 16 H -0.002992 -0.000389 0.003158 0.000011 0.003863 -0.000192 17 N 0.240684 -0.028837 -0.028837 -0.028840 0.240679 -0.028844 7 8 9 10 11 12 1 C 0.003862 -0.002990 -0.045929 -0.002990 0.003862 -0.002990 2 H 0.000010 0.003155 0.003862 0.000011 -0.000192 0.000010 3 H -0.000192 0.000010 -0.002993 0.003157 0.000010 -0.000388 4 H 0.000010 -0.000389 -0.002988 -0.000389 0.000011 0.003154 5 C 0.390120 0.390118 -0.045926 0.003862 -0.002989 -0.002991 6 H -0.023035 -0.023035 -0.002992 0.000010 -0.000388 0.003158 7 H 0.499894 -0.023036 -0.002988 0.000010 0.003154 -0.000389 8 H -0.023036 0.499895 0.003862 -0.000192 0.000010 0.000011 9 C -0.002988 0.003862 4.928743 0.390118 0.390117 0.390117 10 H 0.000010 -0.000192 0.390118 0.499898 -0.023035 -0.023038 11 H 0.003154 0.000010 0.390117 -0.023035 0.499898 -0.023034 12 H -0.000389 0.000011 0.390117 -0.023038 -0.023034 0.499900 13 C -0.002987 -0.002992 -0.045927 -0.002987 -0.002993 0.003862 14 H -0.000389 0.003157 0.003862 0.000010 0.000011 -0.000192 15 H 0.003153 -0.000388 -0.002994 -0.000389 0.003159 0.000011 16 H 0.000010 0.000010 -0.002987 0.003152 -0.000389 0.000010 17 N -0.028840 -0.028837 0.240687 -0.028839 -0.028838 -0.028838 13 14 15 16 17 1 C -0.045924 -0.002988 0.003862 -0.002992 0.240684 2 H -0.002987 0.003153 0.000010 -0.000389 -0.028837 3 H -0.002993 -0.000389 0.000011 0.003158 -0.028837 4 H 0.003862 0.000010 -0.000192 0.000011 -0.028840 5 C -0.045924 -0.002991 -0.002988 0.003863 0.240679 6 H 0.003863 0.000011 0.000010 -0.000192 -0.028844 7 H -0.002987 -0.000389 0.003153 0.000010 -0.028840 8 H -0.002992 0.003157 -0.000388 0.000010 -0.028837 9 C -0.045927 0.003862 -0.002994 -0.002987 0.240687 10 H -0.002987 0.000010 -0.000389 0.003152 -0.028839 11 H -0.002993 0.000011 0.003159 -0.000389 -0.028838 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028838 13 C 4.928719 0.390119 0.390119 0.390120 0.240681 14 H 0.390119 0.499896 -0.023036 -0.023036 -0.028838 15 H 0.390119 -0.023036 0.499896 -0.023034 -0.028838 16 H 0.390120 -0.023036 -0.023034 0.499903 -0.028842 17 N 0.240681 -0.028838 -0.028838 -0.028842 6.780334 Mulliken charges: 1 1 C -0.195634 2 H 0.181631 3 H 0.181625 4 H 0.181628 5 C -0.195627 6 H 0.181621 7 H 0.181631 8 H 0.181629 9 C -0.195645 10 H 0.181631 11 H 0.181628 12 H 0.181628 13 C -0.195631 14 H 0.181630 15 H 0.181628 16 H 0.181624 17 N -0.396996 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349249 5 C 0.349254 9 C 0.349242 13 C 0.349252 17 N -0.396996 Electronic spatial extent (au): = 447.1215 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.8381 ZZ= -25.8378 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= -0.0002 ZZ= 0.0000 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0372 YYY= -0.8043 ZZZ= -0.9286 XYY= -0.5572 XXY= 0.6002 XXZ= 0.5631 XZZ= 0.5201 YZZ= 0.2038 YYZ= 0.3659 XYZ= 0.0498 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -174.4079 YYYY= -170.3452 ZZZZ= -169.5170 XXXY= -2.8094 XXXZ= 3.3818 YYYX= 1.3005 YYYZ= -2.4468 ZZZX= -1.7787 ZZZY= -0.8654 XXYY= -56.9168 XXZZ= -57.7356 YYZZ= -61.8017 XXYZ= 3.3121 YYXZ= -1.6033 ZZXY= 1.5105 N-N= 2.130896028385D+02 E-N=-9.116396794143D+02 KE= 2.120117954824D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|JRH1 11|16-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9||JakeHooton_NMe4_opt_631Gdp_ultrafine_scfconver9||1,1| C,0.9281040331,0.7510647998,-0.9235379054|H,0.4498248557,1.6840358131, -1.222406061|H,1.8583566132,0.9606005538,-0.3951102974|H,1.1272381443, 0.1354305826,-1.800947462|C,-1.293495623,-0.2969662942,-0.7190687875|H ,-1.0771281997,-0.904295455,-1.5981738176|H,-1.9560996894,-0.839138785 7,-0.044158255|H,-1.7545729903,0.6441840507,-1.0193250276|C,0.64991912 76,-1.2952999674,0.4219962907|H,1.5826707599,-1.0700281107,0.939424734 8|H,-0.0275766898,-1.829398518,1.0885151371|H,0.8506321015,-1.89518660 82,-0.4659051829|C,-0.2844926879,0.8412204465,1.2205573594|H,-0.753844 0449,1.7733110326,0.9052758066|H,-0.9545124484,0.2900839111,1.88072958 1|H,0.6553440626,1.0503620611,1.7318893469|N,-0.0000213243,0.000015487 8,-0.0000134603||Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812733|RM SD=3.859e-010|RMSF=8.474e-006|Dipole=0.0000144,0.0000099,-0.0000009|Qu adrupole=0.0001029,-0.0000209,-0.0000821,-0.0000425,-0.0001302,-0.0000 693|PG=C01 [X(C4H12N1)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 16 18:11:25 2013.