Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4148. 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 06-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12 _N( CH3)4_optimisation_6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 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=2,38=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=2,38=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; ------------------------------- kyh12_N(CH3)4_optimsation_6-31G ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 2.52031 -0.1948 0.45489 C 3.01032 0.49816 -0.74536 H 2.65365 -0.00624 -1.61902 H 2.65367 1.50697 -0.74536 H 4.08032 0.49814 -0.74536 C 3.0081 -1.58151 0.45354 H 2.65181 -2.08577 1.32743 H 2.64945 -2.08491 -0.41987 H 4.0781 -1.58322 0.4521 C 3.01252 0.4966 1.65513 H 2.65772 1.50607 1.65596 H 2.65559 -0.00761 2.52879 H 4.08251 0.49463 1.65431 C 1.05032 -0.19246 0.45623 H 0.69205 -0.69552 -0.41754 H 0.69364 -0.69706 1.32976 H 0.69526 0.81692 0.45744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,6) 1.47 estimate D2E/DX2 ! ! R3 R(1,10) 1.47 estimate D2E/DX2 ! ! R4 R(1,14) 1.47 estimate D2E/DX2 ! ! R5 R(2,3) 1.07 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.07 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! R16 R(14,17) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A15 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A17 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A19 A(1,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(1,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4713 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4713 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4712 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.8889 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 179.8889 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -60.1111 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 179.8889 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -60.1111 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 59.8889 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.1111 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 59.8889 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 179.9736 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -60.0264 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 59.9736 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 59.9736 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 179.9736 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -60.0264 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -60.0264 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.9736 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 179.9736 estimate D2E/DX2 ! ! D19 D(2,1,10,11) 59.9822 estimate D2E/DX2 ! ! D20 D(2,1,10,12) 179.9822 estimate D2E/DX2 ! ! D21 D(2,1,10,13) -60.0178 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 179.9822 estimate D2E/DX2 ! ! D23 D(6,1,10,12) -60.0178 estimate D2E/DX2 ! ! D24 D(6,1,10,13) 59.9822 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.0178 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 59.9822 estimate D2E/DX2 ! ! D27 D(14,1,10,13) 179.9822 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 59.9866 estimate D2E/DX2 ! ! D29 D(2,1,14,16) 179.9866 estimate D2E/DX2 ! ! D30 D(2,1,14,17) -60.0134 estimate D2E/DX2 ! ! D31 D(6,1,14,15) -60.0134 estimate D2E/DX2 ! ! D32 D(6,1,14,16) 59.9866 estimate D2E/DX2 ! ! D33 D(6,1,14,17) 179.9866 estimate D2E/DX2 ! ! D34 D(10,1,14,15) 179.9866 estimate D2E/DX2 ! ! D35 D(10,1,14,16) -60.0134 estimate D2E/DX2 ! ! D36 D(10,1,14,17) 59.9866 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 7 0 2.520314 -0.194801 0.454886 2 6 0 3.010323 0.498157 -0.745364 3 1 0 2.653650 -0.006242 -1.619015 4 1 0 2.653668 1.506967 -0.745364 5 1 0 4.080323 0.498144 -0.745364 6 6 0 3.008102 -1.581510 0.453543 7 1 0 2.651809 -2.085775 1.327427 8 1 0 2.649453 -2.084911 -0.419874 9 1 0 4.078100 -1.583217 0.452099 10 6 0 3.012516 0.496604 1.655135 11 1 0 2.657715 1.506067 1.655955 12 1 0 2.655587 -0.007614 2.528786 13 1 0 4.082514 0.494626 1.654313 14 6 0 1.050317 -0.192456 0.456231 15 1 0 0.692048 -0.695519 -0.417538 16 1 0 0.693644 -0.697058 1.329764 17 1 0 0.695261 0.816917 0.457444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470000 0.000000 3 H 2.086720 1.070000 0.000000 4 H 2.086720 1.070000 1.747303 0.000000 5 H 2.086720 1.070000 1.747303 1.747303 0.000000 6 C 1.470000 2.400500 2.627281 3.331920 2.629068 7 H 2.086720 3.331921 3.606380 4.147802 3.607458 8 H 2.086720 2.628386 2.399755 3.606598 2.970775 9 H 2.086720 2.627962 2.967393 3.607237 2.401247 10 C 1.470000 2.400500 3.331921 2.629068 2.627282 11 H 2.086720 2.628032 3.607288 2.401323 2.967500 12 H 2.086720 3.331922 4.147802 3.607495 3.606345 13 H 2.086720 2.628318 3.606549 2.970671 2.399681 14 C 1.470000 2.400500 2.629068 2.627281 3.331921 15 H 2.086720 2.628066 2.401361 2.967553 3.607313 16 H 2.086720 3.331921 3.607513 3.606325 4.147802 17 H 2.086720 2.628282 2.970616 2.399641 3.606523 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 H 1.070000 1.747303 1.747303 0.000000 10 C 2.400500 2.627961 3.331921 2.628387 0.000000 11 H 3.331921 3.606840 4.147802 3.606998 1.070000 12 H 2.628317 2.400423 3.606910 2.969628 1.070000 13 H 2.628031 2.968541 3.606927 2.400576 1.070000 14 C 2.400500 2.628387 2.627962 3.331922 2.400500 15 H 2.628282 2.969575 2.400386 3.606885 3.331921 16 H 2.628067 2.400615 2.968596 3.606953 2.628281 17 H 3.331922 3.607017 3.606822 4.147803 2.628067 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 1.747303 1.747303 0.000000 14 C 2.628317 2.628031 3.331921 0.000000 15 H 3.606966 3.606872 4.147803 1.070000 0.000000 16 H 2.969468 2.400461 3.606921 1.070000 1.747303 17 H 2.400538 2.968702 3.606917 1.070000 1.747303 16 17 16 H 0.000000 17 H 1.747303 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.848787 -0.079519 -1.197555 3 1 0 0.236523 -0.021638 -2.073159 4 1 0 1.545687 0.732408 -1.195337 5 1 0 1.381975 -1.007208 -1.195858 6 6 0 -0.959184 -1.113933 -0.004396 7 1 0 -1.576703 -1.056315 0.867527 8 1 0 -1.571568 -1.053842 -0.879766 9 1 0 -0.427460 -2.042464 -0.004147 10 6 0 0.840893 -0.082194 1.202931 11 1 0 1.539281 0.728451 1.205974 12 1 0 0.223098 -0.024001 2.074621 13 1 0 1.372379 -1.010861 1.203801 14 6 0 -0.730496 1.275647 -0.000980 15 1 0 -1.342397 1.335577 -0.876701 16 1 0 -1.348498 1.333426 0.870590 17 1 0 -0.032316 2.086468 0.002455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8474550 4.8474547 4.8474527 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 218.1374631153 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= 5.47D-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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.174447150 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0073 ********************************************************************** 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 -- -14.65022 -10.40823 -10.40823 -10.40823 -10.40821 Alpha occ. eigenvalues -- -1.22489 -0.94123 -0.94123 -0.94123 -0.81563 Alpha occ. eigenvalues -- -0.71396 -0.71396 -0.71396 -0.63075 -0.63075 Alpha occ. eigenvalues -- -0.58698 -0.58698 -0.58698 -0.58397 -0.58397 Alpha occ. eigenvalues -- -0.58397 Alpha virt. eigenvalues -- -0.12784 -0.06100 -0.06100 -0.06100 -0.05372 Alpha virt. eigenvalues -- -0.01825 -0.01825 -0.01825 -0.00772 -0.00772 Alpha virt. eigenvalues -- 0.00508 0.00508 0.00508 0.04653 0.04653 Alpha virt. eigenvalues -- 0.04654 0.29301 0.29301 0.29551 0.29551 Alpha virt. eigenvalues -- 0.29551 0.39334 0.44904 0.44904 0.44904 Alpha virt. eigenvalues -- 0.55884 0.55884 0.55884 0.62451 0.62451 Alpha virt. eigenvalues -- 0.62451 0.68383 0.68383 0.68383 0.71206 Alpha virt. eigenvalues -- 0.73305 0.73305 0.73305 0.73881 0.74025 Alpha virt. eigenvalues -- 0.74025 0.79368 0.79368 0.79368 1.03241 Alpha virt. eigenvalues -- 1.03241 1.30450 1.30450 1.30450 1.31207 Alpha virt. eigenvalues -- 1.31207 1.31207 1.61248 1.64395 1.64395 Alpha virt. eigenvalues -- 1.64948 1.64948 1.64948 1.72187 1.72187 Alpha virt. eigenvalues -- 1.72187 1.83190 1.83190 1.83190 1.84446 Alpha virt. eigenvalues -- 1.91143 1.91143 1.91143 1.92142 1.94382 Alpha virt. eigenvalues -- 1.94382 1.94382 1.96089 1.96089 2.10462 Alpha virt. eigenvalues -- 2.10462 2.10462 2.23796 2.23796 2.23796 Alpha virt. eigenvalues -- 2.44542 2.44542 2.45869 2.45869 2.45869 Alpha virt. eigenvalues -- 2.51566 2.51566 2.51566 2.52000 2.70554 Alpha virt. eigenvalues -- 2.70554 2.70554 2.77412 2.77412 2.82424 Alpha virt. eigenvalues -- 2.82424 2.82424 3.02067 3.08737 3.08737 Alpha virt. eigenvalues -- 3.08737 3.24131 3.24131 3.24131 3.27591 Alpha virt. eigenvalues -- 3.27591 3.27591 3.38648 3.38648 4.02694 Alpha virt. eigenvalues -- 4.34127 4.34674 4.34674 4.34674 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.722918 0.253282 -0.029898 -0.029899 -0.029897 0.253288 2 C 0.253282 4.926743 0.394206 0.394206 0.394206 -0.051613 3 H -0.029898 0.394206 0.498117 -0.023459 -0.023458 -0.003625 4 H -0.029899 0.394206 -0.023459 0.498119 -0.023459 0.004622 5 H -0.029897 0.394206 -0.023458 -0.023459 0.498117 -0.003627 6 C 0.253288 -0.051613 -0.003625 0.004622 -0.003627 4.926759 7 H -0.029898 0.004622 0.000029 -0.000246 0.000026 0.394205 8 H -0.029895 -0.003637 0.003424 0.000027 -0.000493 0.394205 9 H -0.029902 -0.003616 -0.000499 0.000028 0.003414 0.394205 10 C 0.253283 -0.051612 0.004622 -0.003626 -0.003626 -0.051612 11 H -0.029902 -0.003615 0.000028 0.003414 -0.000499 0.004622 12 H -0.029897 0.004622 -0.000246 0.000026 0.000029 -0.003631 13 H -0.029894 -0.003637 0.000027 -0.000493 0.003424 -0.003623 14 C 0.253283 -0.051613 -0.003626 -0.003626 0.004622 -0.051613 15 H -0.029900 -0.003615 0.003413 -0.000499 0.000028 -0.003630 16 H -0.029898 0.004622 0.000026 0.000029 -0.000246 -0.003622 17 H -0.029895 -0.003638 -0.000493 0.003424 0.000027 0.004622 7 8 9 10 11 12 1 N -0.029898 -0.029895 -0.029902 0.253283 -0.029902 -0.029897 2 C 0.004622 -0.003637 -0.003616 -0.051612 -0.003615 0.004622 3 H 0.000029 0.003424 -0.000499 0.004622 0.000028 -0.000246 4 H -0.000246 0.000027 0.000028 -0.003626 0.003414 0.000026 5 H 0.000026 -0.000493 0.003414 -0.003626 -0.000499 0.000029 6 C 0.394205 0.394205 0.394205 -0.051612 0.004622 -0.003631 7 H 0.498113 -0.023457 -0.023459 -0.003623 0.000028 0.003419 8 H -0.023457 0.498112 -0.023458 0.004622 -0.000246 0.000027 9 H -0.023459 -0.023458 0.498113 -0.003629 0.000027 -0.000495 10 C -0.003623 0.004622 -0.003629 4.926744 0.394206 0.394206 11 H 0.000028 -0.000246 0.000027 0.394206 0.498119 -0.023460 12 H 0.003419 0.000027 -0.000495 0.394206 -0.023460 0.498116 13 H -0.000497 0.000028 0.003418 0.394205 -0.023459 -0.023457 14 C -0.003629 -0.003624 0.004622 -0.051613 -0.003628 -0.003623 15 H -0.000495 0.003420 0.000027 0.004622 0.000027 0.000028 16 H 0.003418 -0.000497 0.000027 -0.003630 -0.000495 0.003419 17 H 0.000027 0.000028 -0.000246 -0.003624 0.003419 -0.000497 13 14 15 16 17 1 N -0.029894 0.253283 -0.029900 -0.029898 -0.029895 2 C -0.003637 -0.051613 -0.003615 0.004622 -0.003638 3 H 0.000027 -0.003626 0.003413 0.000026 -0.000493 4 H -0.000493 -0.003626 -0.000499 0.000029 0.003424 5 H 0.003424 0.004622 0.000028 -0.000246 0.000027 6 C -0.003623 -0.051613 -0.003630 -0.003622 0.004622 7 H -0.000497 -0.003629 -0.000495 0.003418 0.000027 8 H 0.000028 -0.003624 0.003420 -0.000497 0.000028 9 H 0.003418 0.004622 0.000027 0.000027 -0.000246 10 C 0.394205 -0.051613 0.004622 -0.003630 -0.003624 11 H -0.023459 -0.003628 0.000027 -0.000495 0.003419 12 H -0.023457 -0.003623 0.000028 0.003419 -0.000497 13 H 0.498117 0.004622 -0.000246 0.000027 0.000028 14 C 0.004622 4.926747 0.394206 0.394206 0.394206 15 H -0.000246 0.394206 0.498118 -0.023460 -0.023458 16 H 0.000027 0.394206 -0.023460 0.498118 -0.023457 17 H 0.000028 0.394206 -0.023458 -0.023457 0.498115 Mulliken charges: 1 1 N -0.377282 2 C -0.199914 3 H 0.181413 4 H 0.181412 5 H 0.181411 6 C -0.199933 7 H 0.181416 8 H 0.181414 9 H 0.181419 10 C -0.199915 11 H 0.181414 12 H 0.181413 13 H 0.181410 14 C -0.199916 15 H 0.181413 16 H 0.181412 17 H 0.181412 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.377282 2 C 0.344322 6 C 0.344316 10 C 0.344322 14 C 0.344321 Electronic spatial extent (au): = 429.7057 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= -25.9621 YY= -25.9620 ZZ= -25.9621 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0291 YYY= 0.3007 ZZZ= 0.0105 XYY= -1.0156 XXY= -0.1996 XXZ= -0.0078 XZZ= 1.0446 YZZ= -0.1012 YYZ= -0.0026 XYZ= -0.0042 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.7237 YYYY= -164.0302 ZZZZ= -164.1872 XXXY= 1.6485 XXXZ= -0.0534 YYYX= -0.8130 YYYZ= 0.0116 ZZZX= 0.0255 ZZZY= -0.0221 XXYY= -52.0148 XXZZ= -51.8580 YYZZ= -60.5513 XXYZ= 0.0105 YYXZ= 0.0280 ZZXY= -0.8354 N-N= 2.181374631153D+02 E-N=-9.219252760852D+02 KE= 2.126139586840D+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 7 -0.000010282 0.000020014 -0.000001473 2 6 0.003388585 0.004780668 -0.008289173 3 1 -0.004965343 -0.007001468 -0.011929558 4 1 -0.004948916 0.013835454 0.000112770 5 1 0.014694346 -0.000071866 0.000100862 6 6 0.003369550 -0.009578813 -0.000005813 7 1 -0.004947418 -0.006825740 0.012038351 8 1 -0.004979415 -0.006813551 -0.012030421 9 1 0.014698207 0.000097877 -0.000019364 10 6 0.003400135 0.004774617 0.008288702 11 1 -0.004932036 0.013842838 -0.000096403 12 1 -0.004961394 -0.007004280 0.011929296 13 1 0.014693335 -0.000090330 -0.000117089 14 6 -0.010146664 0.000013118 0.000007594 15 1 -0.004805497 -0.006927934 -0.012037197 16 1 -0.004783743 -0.006951230 0.012031274 17 1 -0.004763449 0.013900626 0.000017642 ------------------------------------------------------------------- Cartesian Forces: Max 0.014698207 RMS 0.007674411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024511625 RMS 0.007803332 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 --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06065 0.06065 0.06065 Eigenvalues --- 0.06065 0.06065 0.06065 0.06065 0.06065 Eigenvalues --- 0.14614 0.14614 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 0.35740 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.32038203D-02 EMin= 7.65814474D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03585410 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.02450 0.00000 0.06610 0.06610 2.84400 R2 2.77790 0.02451 0.00000 0.06614 0.06614 2.84404 R3 2.77790 0.02450 0.00000 0.06611 0.06611 2.84400 R4 2.77790 0.02450 0.00000 0.06611 0.06611 2.84400 R5 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R6 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 R7 2.02201 0.01469 0.00000 0.03812 0.03812 2.06012 R8 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R9 2.02201 0.01469 0.00000 0.03812 0.03812 2.06013 R10 2.02201 0.01470 0.00000 0.03813 0.03813 2.06013 R11 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R12 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R13 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 R14 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R15 2.02201 0.01470 0.00000 0.03812 0.03812 2.06013 R16 2.02201 0.01469 0.00000 0.03811 0.03811 2.06012 A1 1.91063 0.00000 0.00000 -0.00002 -0.00002 1.91061 A2 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A3 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A4 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A5 1.91063 0.00000 0.00000 0.00001 0.00001 1.91065 A6 1.91063 0.00000 0.00000 0.00001 0.00001 1.91064 A7 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90994 A8 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90989 A9 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A10 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A11 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A12 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A13 1.91063 -0.00012 0.00000 -0.00069 -0.00069 1.90995 A14 1.91063 -0.00012 0.00000 -0.00068 -0.00068 1.90995 A15 1.91063 -0.00012 0.00000 -0.00073 -0.00073 1.90990 A16 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A17 1.91063 0.00012 0.00000 0.00069 0.00069 1.91132 A18 1.91063 0.00012 0.00000 0.00069 0.00069 1.91132 A19 1.91063 -0.00013 0.00000 -0.00074 -0.00074 1.90989 A20 1.91063 -0.00012 0.00000 -0.00070 -0.00070 1.90993 A21 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A22 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A23 1.91063 0.00013 0.00000 0.00073 0.00073 1.91136 A24 1.91063 0.00012 0.00000 0.00072 0.00072 1.91135 A25 1.91063 -0.00012 0.00000 -0.00072 -0.00072 1.90991 A26 1.91063 -0.00012 0.00000 -0.00071 -0.00071 1.90992 A27 1.91063 -0.00012 0.00000 -0.00068 -0.00068 1.90995 A28 1.91063 0.00012 0.00000 0.00071 0.00071 1.91134 A29 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 A30 1.91063 0.00012 0.00000 0.00070 0.00070 1.91134 D1 1.04526 0.00001 0.00000 0.00036 0.00036 1.04561 D2 3.13965 0.00001 0.00000 0.00034 0.00034 3.14000 D3 -1.04914 0.00001 0.00000 0.00034 0.00034 -1.04879 D4 3.13965 0.00001 0.00000 0.00032 0.00032 3.13997 D5 -1.04914 0.00001 0.00000 0.00030 0.00030 -1.04883 D6 1.04526 0.00001 0.00000 0.00030 0.00030 1.04556 D7 -1.04914 0.00001 0.00000 0.00034 0.00034 -1.04879 D8 1.04526 0.00001 0.00000 0.00033 0.00033 1.04559 D9 3.13965 0.00001 0.00000 0.00033 0.00033 3.13998 D10 3.14113 0.00000 0.00000 -0.00003 -0.00003 3.14110 D11 -1.04766 0.00000 0.00000 0.00001 0.00001 -1.04765 D12 1.04674 0.00000 0.00000 0.00000 0.00000 1.04673 D13 1.04674 0.00000 0.00000 -0.00001 -0.00001 1.04672 D14 3.14113 0.00000 0.00000 0.00003 0.00003 3.14116 D15 -1.04766 0.00000 0.00000 0.00001 0.00001 -1.04765 D16 -1.04766 0.00000 0.00000 -0.00002 -0.00002 -1.04768 D17 1.04674 0.00000 0.00000 0.00002 0.00002 1.04676 D18 3.14113 0.00000 0.00000 0.00001 0.00001 3.14114 D19 1.04689 0.00000 0.00000 -0.00001 -0.00001 1.04688 D20 3.14128 0.00000 0.00000 -0.00002 -0.00002 3.14126 D21 -1.04751 0.00000 0.00000 -0.00001 -0.00001 -1.04752 D22 3.14128 0.00000 0.00000 -0.00004 -0.00004 3.14124 D23 -1.04751 0.00000 0.00000 -0.00006 -0.00006 -1.04757 D24 1.04689 0.00000 0.00000 -0.00004 -0.00004 1.04684 D25 -1.04751 0.00000 0.00000 -0.00003 -0.00003 -1.04754 D26 1.04689 0.00000 0.00000 -0.00005 -0.00005 1.04684 D27 3.14128 0.00000 0.00000 -0.00004 -0.00004 3.14125 D28 1.04696 0.00000 0.00000 -0.00005 -0.00005 1.04691 D29 3.14136 0.00000 0.00000 -0.00006 -0.00006 3.14130 D30 -1.04743 0.00000 0.00000 -0.00005 -0.00005 -1.04748 D31 -1.04743 0.00000 0.00000 -0.00004 -0.00004 -1.04747 D32 1.04696 0.00000 0.00000 -0.00005 -0.00005 1.04691 D33 3.14136 0.00000 0.00000 -0.00004 -0.00004 3.14132 D34 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14133 D35 -1.04743 0.00000 0.00000 -0.00003 -0.00003 -1.04747 D36 1.04696 0.00000 0.00000 -0.00003 -0.00003 1.04694 Item Value Threshold Converged? Maximum Force 0.024512 0.000450 NO RMS Force 0.007803 0.000300 NO Maximum Displacement 0.084275 0.001800 NO RMS Displacement 0.035847 0.001200 NO Predicted change in Energy=-6.832541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.520299 -0.194788 0.454884 2 6 0 3.021982 0.514640 -0.773933 3 1 0 2.657960 0.000406 -1.663612 4 1 0 2.658490 1.542425 -0.773092 5 1 0 4.112153 0.513955 -0.773408 6 6 0 3.019743 -1.614498 0.453533 7 1 0 2.656405 -2.127639 1.344122 8 1 0 2.654027 -2.126785 -0.436572 9 1 0 4.109918 -1.615409 0.452078 10 6 0 3.024206 0.513072 1.683697 11 1 0 2.662353 1.541438 1.683821 12 1 0 2.660152 -0.001137 2.573377 13 1 0 4.114372 0.510648 1.682203 14 6 0 1.015319 -0.192412 0.456247 15 1 0 0.651054 -0.705071 -0.434241 16 1 0 0.652656 -0.706697 1.346449 17 1 0 0.654257 0.836229 0.457509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504980 0.000000 3 H 2.131919 1.090173 0.000000 4 H 2.131885 1.090170 1.780688 0.000000 5 H 2.131905 1.090171 1.780694 1.780698 0.000000 6 C 1.504999 2.457622 2.687211 3.406065 2.688690 7 H 2.131943 3.406088 3.684432 4.236976 3.685262 8 H 2.131945 2.688183 2.455724 3.684612 3.035308 9 H 2.131915 2.687715 3.032356 3.685051 2.456829 10 C 1.504981 2.457631 3.406088 2.688703 2.687190 11 H 2.131888 2.687788 3.685119 2.456916 3.032427 12 H 2.131917 3.406087 4.236989 3.685300 3.684372 13 H 2.131905 2.688109 3.684556 3.035231 2.455613 14 C 1.504982 2.457633 2.688726 2.687181 3.406080 15 H 2.131903 2.687822 2.456975 3.032468 3.685141 16 H 2.131907 3.406082 3.685337 3.684342 4.236969 17 H 2.131927 2.688121 3.035223 2.455614 3.684570 6 7 8 9 10 6 C 0.000000 7 H 1.090173 0.000000 8 H 1.090171 1.780696 0.000000 9 H 1.090176 1.780681 1.780681 0.000000 10 C 2.457616 2.687739 3.406085 2.688138 0.000000 11 H 3.406064 3.684774 4.236979 3.684877 1.090172 12 H 2.688118 2.456236 3.684862 3.034404 1.090173 13 H 2.687766 3.033237 3.684815 2.456286 1.090170 14 C 2.457652 2.688231 2.687803 3.406095 2.457634 15 H 2.688102 3.034420 2.456253 3.684837 3.406080 16 H 2.687845 2.456439 3.033365 3.684877 2.688089 17 H 3.406113 3.684995 3.684822 4.236998 2.687866 11 12 13 14 15 11 H 0.000000 12 H 1.780688 0.000000 13 H 1.780699 1.780694 0.000000 14 C 2.688102 2.687806 3.406081 0.000000 15 H 3.684876 3.684802 4.236966 1.090173 0.000000 16 H 3.034273 2.456259 3.684852 1.090172 1.780691 17 H 2.456340 3.033429 3.684870 1.090170 1.780684 16 17 16 H 0.000000 17 H 1.780685 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 7 0 0.000016 0.000000 0.000004 2 6 0 -0.016975 -1.310765 0.739309 3 1 0 0.172293 -2.124588 0.039060 4 1 0 0.756663 -1.303950 1.507364 5 1 0 -0.992145 -1.451311 1.205960 6 6 0 -1.066237 -0.009259 -1.062089 7 1 0 -1.053708 0.940648 -1.596876 8 1 0 -0.874561 -0.823362 -1.761353 9 1 0 -2.041313 -0.151757 -0.595822 10 6 0 -0.263449 1.123990 0.965509 11 1 0 0.509048 1.129860 1.734722 12 1 0 -0.250656 2.073132 0.429372 13 1 0 -1.239173 0.981514 1.430409 14 6 0 1.346655 0.196034 -0.642729 15 1 0 1.536908 -0.618621 -1.341742 16 1 0 1.358119 1.145516 -1.178291 17 1 0 2.118451 0.202918 0.127175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6312658 4.6312162 4.6311779 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 213.3558947953 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12 _N(CH3)4_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.529365 0.431724 0.515675 0.517172 Ang= 116.07 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181102049 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001484 -0.000035050 -0.000007345 2 6 0.001593746 0.002269514 -0.003914412 3 1 -0.000664007 -0.000933075 0.000628176 4 1 -0.000653873 -0.000071769 0.001123493 5 1 0.000147850 -0.000655041 0.001118738 6 6 0.001602490 -0.004523164 -0.000001935 7 1 -0.000660770 0.001017268 0.000494973 8 1 -0.000662968 0.001020671 -0.000494519 9 1 0.000148019 0.001297321 0.000003885 10 6 0.001601258 0.002268469 0.003914054 11 1 -0.000660342 -0.000073224 -0.001119762 12 1 -0.000666256 -0.000932271 -0.000625935 13 1 0.000149290 -0.000645883 -0.001120127 14 6 -0.004793566 -0.000001893 0.000004259 15 1 0.001170634 -0.000287333 -0.000497656 16 1 0.001173228 -0.000288547 0.000494811 17 1 0.001176752 0.000574006 -0.000000699 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793566 RMS 0.001485315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350132 RMS 0.000778557 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= -6.65D-03 DEPred=-6.83D-03 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6072D-01 Trust test= 9.74D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06072 0.06072 0.06072 Eigenvalues --- 0.06072 0.06072 0.06072 0.06072 0.06072 Eigenvalues --- 0.14614 0.14614 0.15695 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.35346 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38474 RFO step: Lambda=-2.92590963D-04 EMin= 7.65814396D-03 Quartic linear search produced a step of 0.03637. Iteration 1 RMS(Cart)= 0.00520991 RMS(Int)= 0.00004436 Iteration 2 RMS(Cart)= 0.00004681 RMS(Int)= 0.00002199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84400 0.00128 0.00240 0.00286 0.00527 2.84927 R2 2.84404 0.00126 0.00241 0.00281 0.00521 2.84925 R3 2.84400 0.00129 0.00240 0.00288 0.00529 2.84929 R4 2.84400 0.00127 0.00240 0.00284 0.00524 2.84925 R5 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R6 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 R7 2.06012 0.00015 0.00139 -0.00008 0.00131 2.06143 R8 2.06013 0.00015 0.00139 -0.00009 0.00130 2.06143 R9 2.06013 0.00015 0.00139 -0.00008 0.00130 2.06143 R10 2.06013 0.00015 0.00139 -0.00008 0.00130 2.06144 R11 2.06013 0.00015 0.00139 -0.00008 0.00131 2.06144 R12 2.06013 0.00015 0.00139 -0.00007 0.00132 2.06144 R13 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 R14 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R15 2.06013 0.00015 0.00139 -0.00007 0.00131 2.06144 R16 2.06012 0.00015 0.00139 -0.00007 0.00132 2.06144 A1 1.91061 0.00000 0.00000 0.00002 0.00002 1.91063 A2 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A3 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91064 A4 1.91061 0.00000 0.00000 0.00005 0.00004 1.91065 A5 1.91065 0.00000 0.00000 0.00001 0.00001 1.91066 A6 1.91064 0.00000 0.00000 -0.00004 -0.00004 1.91060 A7 1.90994 -0.00134 -0.00003 -0.00866 -0.00873 1.90121 A8 1.90989 -0.00133 -0.00003 -0.00859 -0.00866 1.90123 A9 1.90992 -0.00134 -0.00003 -0.00865 -0.00872 1.90120 A10 1.91134 0.00134 0.00003 0.00864 0.00862 1.91996 A11 1.91135 0.00133 0.00003 0.00860 0.00859 1.91994 A12 1.91136 0.00133 0.00003 0.00862 0.00861 1.91997 A13 1.90995 -0.00134 -0.00002 -0.00868 -0.00875 1.90120 A14 1.90995 -0.00135 -0.00002 -0.00873 -0.00879 1.90116 A15 1.90990 -0.00133 -0.00003 -0.00861 -0.00868 1.90123 A16 1.91135 0.00134 0.00003 0.00866 0.00864 1.91999 A17 1.91132 0.00134 0.00003 0.00865 0.00864 1.91996 A18 1.91132 0.00134 0.00003 0.00868 0.00866 1.91998 A19 1.90989 -0.00133 -0.00003 -0.00861 -0.00868 1.90121 A20 1.90993 -0.00134 -0.00003 -0.00866 -0.00872 1.90121 A21 1.90992 -0.00133 -0.00003 -0.00860 -0.00867 1.90125 A22 1.91134 0.00133 0.00003 0.00860 0.00859 1.91993 A23 1.91136 0.00133 0.00003 0.00861 0.00860 1.91996 A24 1.91135 0.00133 0.00003 0.00862 0.00861 1.91996 A25 1.90991 -0.00133 -0.00003 -0.00861 -0.00868 1.90123 A26 1.90992 -0.00134 -0.00003 -0.00864 -0.00870 1.90121 A27 1.90995 -0.00134 -0.00002 -0.00869 -0.00876 1.90119 A28 1.91134 0.00134 0.00003 0.00864 0.00862 1.91997 A29 1.91134 0.00134 0.00003 0.00863 0.00862 1.91995 A30 1.91134 0.00134 0.00003 0.00863 0.00862 1.91995 D1 1.04561 0.00000 0.00001 0.00051 0.00052 1.04613 D2 3.14000 0.00000 0.00001 0.00053 0.00055 3.14054 D3 -1.04879 0.00000 0.00001 0.00055 0.00057 -1.04823 D4 3.13997 0.00001 0.00001 0.00056 0.00057 3.14054 D5 -1.04883 0.00001 0.00001 0.00059 0.00060 -1.04823 D6 1.04556 0.00001 0.00001 0.00061 0.00062 1.04618 D7 -1.04879 0.00000 0.00001 0.00049 0.00050 -1.04829 D8 1.04559 0.00000 0.00001 0.00052 0.00053 1.04612 D9 3.13998 0.00000 0.00001 0.00054 0.00055 3.14053 D10 3.14110 0.00000 0.00000 0.00015 0.00015 3.14125 D11 -1.04765 0.00000 0.00000 0.00011 0.00011 -1.04754 D12 1.04673 0.00000 0.00000 0.00013 0.00013 1.04686 D13 1.04672 0.00000 0.00000 0.00013 0.00013 1.04686 D14 3.14116 0.00000 0.00000 0.00009 0.00009 3.14125 D15 -1.04765 0.00000 0.00000 0.00011 0.00011 -1.04753 D16 -1.04768 0.00000 0.00000 0.00016 0.00016 -1.04752 D17 1.04676 0.00000 0.00000 0.00011 0.00011 1.04687 D18 3.14114 0.00000 0.00000 0.00014 0.00014 3.14127 D19 1.04688 0.00000 0.00000 -0.00010 -0.00010 1.04678 D20 3.14126 0.00000 0.00000 -0.00012 -0.00013 3.14113 D21 -1.04752 0.00000 0.00000 -0.00012 -0.00012 -1.04764 D22 3.14124 0.00000 0.00000 -0.00006 -0.00006 3.14118 D23 -1.04757 0.00000 0.00000 -0.00008 -0.00009 -1.04765 D24 1.04684 0.00000 0.00000 -0.00008 -0.00008 1.04676 D25 -1.04754 0.00000 0.00000 -0.00005 -0.00005 -1.04759 D26 1.04684 0.00000 0.00000 -0.00007 -0.00008 1.04676 D27 3.14125 0.00000 0.00000 -0.00007 -0.00007 3.14118 D28 1.04691 0.00000 0.00000 -0.00001 -0.00001 1.04690 D29 3.14130 0.00000 0.00000 0.00003 0.00002 3.14132 D30 -1.04748 0.00000 0.00000 0.00000 0.00000 -1.04748 D31 -1.04747 0.00000 0.00000 -0.00003 -0.00003 -1.04751 D32 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D33 3.14132 0.00000 0.00000 -0.00002 -0.00002 3.14129 D34 3.14133 0.00000 0.00000 -0.00006 -0.00006 3.14127 D35 -1.04747 0.00000 0.00000 -0.00003 -0.00003 -1.04750 D36 1.04694 0.00000 0.00000 -0.00006 -0.00006 1.04688 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000779 0.000300 NO Maximum Displacement 0.013020 0.001800 NO RMS Displacement 0.005237 0.001200 NO Predicted change in Energy=-1.528068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.520318 -0.194826 0.454878 2 6 0 3.022891 0.515947 -0.776214 3 1 0 2.653750 -0.004641 -1.660924 4 1 0 2.655141 1.542915 -0.766903 5 1 0 4.113705 0.510056 -0.767752 6 6 0 3.020735 -1.617118 0.453540 7 1 0 2.652593 -2.122650 1.347345 8 1 0 2.650402 -2.121699 -0.439897 9 1 0 4.111566 -1.608519 0.452224 10 6 0 3.025084 0.514434 1.685959 11 1 0 2.658531 1.541839 1.677801 12 1 0 2.656245 -0.006348 2.570685 13 1 0 4.115886 0.507282 1.676344 14 6 0 1.012563 -0.192492 0.456250 15 1 0 0.657013 -0.707039 -0.437516 16 1 0 0.658658 -0.708682 1.349720 17 1 0 0.660264 0.839919 0.457522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507768 0.000000 3 H 2.128518 1.090866 0.000000 4 H 2.128537 1.090867 1.787234 0.000000 5 H 2.128512 1.090863 1.787215 1.787235 0.000000 6 C 1.507759 2.462168 2.684347 3.407191 2.685332 7 H 2.128498 3.407172 3.679082 4.231598 3.679623 8 H 2.128470 2.684965 2.443942 3.679179 3.029007 9 H 2.128522 2.684703 3.027052 3.679535 2.444730 10 C 1.507780 2.462174 3.407192 2.685361 2.684365 11 H 2.128531 2.684660 3.679498 2.444706 3.027017 12 H 2.128530 3.407192 4.231610 3.679635 3.679134 13 H 2.128561 2.685098 3.679302 3.029153 2.444098 14 C 1.507757 2.462168 2.685370 2.684363 3.407175 15 H 2.128528 2.684733 2.444800 3.027095 3.679551 16 H 2.128513 3.407185 3.679680 3.679093 4.231591 17 H 2.128499 2.684971 3.029040 2.443963 3.679180 6 7 8 9 10 6 C 0.000000 7 H 1.090861 0.000000 8 H 1.090861 1.787243 0.000000 9 H 1.090866 1.787225 1.787242 0.000000 10 C 2.462192 2.684701 3.407176 2.685046 0.000000 11 H 3.407200 3.679363 4.231574 3.679416 1.090866 12 H 2.685096 2.444445 3.679450 3.028661 1.090869 13 H 2.684712 3.027541 3.679356 2.444402 1.090868 14 C 2.462178 2.685006 2.684667 3.407193 2.462147 15 H 2.685033 3.028535 2.444354 3.679434 3.407184 16 H 2.684735 2.444400 3.027605 3.679372 2.684966 17 H 3.407180 3.679400 3.679293 4.231591 2.684656 11 12 13 14 15 11 H 0.000000 12 H 1.787213 0.000000 13 H 1.787230 1.787236 0.000000 14 C 2.685014 2.684618 3.407187 0.000000 15 H 3.679414 3.679289 4.231640 1.090868 0.000000 16 H 3.028527 2.444255 3.679358 1.090866 1.787237 17 H 2.444350 3.027469 3.679334 1.090867 1.787228 16 17 16 H 0.000000 17 H 1.787229 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 7 0 -0.000015 0.000011 -0.000005 2 6 0 -0.729505 -1.313789 0.123030 3 1 0 -1.495186 -1.367398 -0.652115 4 1 0 -0.014804 -2.128474 -0.001391 5 1 0 -1.192261 -1.370643 1.109238 6 6 0 -0.977624 1.135419 0.168711 7 1 0 -0.440965 2.080852 0.078529 8 1 0 -1.740561 1.063789 -0.607674 9 1 0 -1.439731 1.061116 1.154066 10 6 0 1.061111 0.087573 1.067584 11 1 0 1.762818 -0.737478 0.937640 12 1 0 1.583278 1.040394 0.970269 13 1 0 0.584525 0.021473 2.046608 14 6 0 0.646016 0.090795 -1.359319 15 1 0 -0.128819 0.026252 -2.124470 16 1 0 1.170635 1.043911 -1.438901 17 1 0 1.351188 -0.733869 -1.471799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6248585 4.6247874 4.6247630 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 213.2110560697 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= 6.00D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12 _N(CH3)4_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.828886 -0.291253 -0.339131 0.336317 Ang= -68.03 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181264228 A.U. after 7 cycles NFock= 7 Conv=0.11D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001975 -0.000005478 -0.000001065 2 6 0.000465128 0.000651254 -0.001134363 3 1 0.000134224 0.000198809 0.000386034 4 1 0.000141367 -0.000433016 0.000026028 5 1 -0.000450905 -0.000015390 0.000019026 6 6 0.000463452 -0.001304083 0.000002933 7 1 0.000139329 0.000235424 -0.000362715 8 1 0.000140584 0.000233518 0.000363675 9 1 -0.000457095 0.000030406 -0.000000422 10 6 0.000459371 0.000658992 0.001136906 11 1 0.000138915 -0.000432574 -0.000021014 12 1 0.000141110 0.000196911 -0.000385647 13 1 -0.000456225 -0.000012177 -0.000027477 14 6 -0.001391094 0.000000476 -0.000001958 15 1 0.000178252 0.000208728 0.000365120 16 1 0.000175581 0.000210083 -0.000364405 17 1 0.000176031 -0.000421883 -0.000000657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391094 RMS 0.000447342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862005 RMS 0.000257988 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.62D-04 DEPred=-1.53D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3199D-01 Trust test= 1.06D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00766 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06161 0.06161 0.06161 Eigenvalues --- 0.06161 0.06161 0.06161 0.06161 0.06162 Eigenvalues --- 0.14444 0.14614 0.14614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.34090 Eigenvalues --- 0.35740 0.35740 0.35740 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.47480910D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06065 -0.06065 Iteration 1 RMS(Cart)= 0.00087915 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84927 0.00086 0.00032 0.00267 0.00299 2.85226 R2 2.84925 0.00085 0.00032 0.00265 0.00297 2.85222 R3 2.84929 0.00086 0.00032 0.00267 0.00300 2.85229 R4 2.84925 0.00086 0.00032 0.00267 0.00299 2.85224 R5 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R6 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R7 2.06143 -0.00045 0.00008 -0.00120 -0.00112 2.06031 R8 2.06143 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R9 2.06143 -0.00045 0.00008 -0.00121 -0.00113 2.06030 R10 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 R11 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R12 2.06144 -0.00045 0.00008 -0.00121 -0.00113 2.06031 R13 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R14 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06031 R15 2.06144 -0.00046 0.00008 -0.00121 -0.00113 2.06030 R16 2.06144 -0.00046 0.00008 -0.00122 -0.00114 2.06030 A1 1.91063 0.00000 0.00000 -0.00001 -0.00001 1.91062 A2 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A3 1.91064 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91065 0.00000 0.00000 -0.00001 -0.00001 1.91064 A5 1.91066 0.00000 0.00000 0.00001 0.00001 1.91067 A6 1.91060 0.00000 0.00000 0.00002 0.00002 1.91062 A7 1.90121 -0.00003 -0.00053 -0.00014 -0.00067 1.90054 A8 1.90123 -0.00004 -0.00053 -0.00017 -0.00070 1.90054 A9 1.90120 -0.00003 -0.00053 -0.00011 -0.00064 1.90056 A10 1.91996 0.00003 0.00052 0.00013 0.00065 1.92062 A11 1.91994 0.00003 0.00052 0.00015 0.00066 1.92060 A12 1.91997 0.00003 0.00052 0.00013 0.00065 1.92062 A13 1.90120 -0.00003 -0.00053 -0.00012 -0.00066 1.90054 A14 1.90116 -0.00003 -0.00053 -0.00012 -0.00066 1.90050 A15 1.90123 -0.00004 -0.00053 -0.00018 -0.00071 1.90052 A16 1.91999 0.00003 0.00052 0.00013 0.00066 1.92065 A17 1.91996 0.00003 0.00052 0.00015 0.00067 1.92063 A18 1.91998 0.00003 0.00053 0.00013 0.00065 1.92064 A19 1.90121 -0.00003 -0.00053 -0.00010 -0.00063 1.90058 A20 1.90121 -0.00003 -0.00053 -0.00012 -0.00065 1.90055 A21 1.90125 -0.00004 -0.00053 -0.00020 -0.00073 1.90052 A22 1.91993 0.00003 0.00052 0.00014 0.00066 1.92059 A23 1.91996 0.00003 0.00052 0.00013 0.00065 1.92061 A24 1.91996 0.00003 0.00052 0.00014 0.00066 1.92062 A25 1.90123 -0.00003 -0.00053 -0.00015 -0.00068 1.90055 A26 1.90121 -0.00003 -0.00053 -0.00012 -0.00066 1.90056 A27 1.90119 -0.00003 -0.00053 -0.00014 -0.00067 1.90052 A28 1.91997 0.00003 0.00052 0.00013 0.00065 1.92062 A29 1.91995 0.00003 0.00052 0.00014 0.00066 1.92061 A30 1.91995 0.00003 0.00052 0.00014 0.00066 1.92061 D1 1.04613 0.00000 0.00003 0.00046 0.00049 1.04662 D2 3.14054 0.00000 0.00003 0.00043 0.00046 3.14101 D3 -1.04823 0.00000 0.00003 0.00043 0.00046 -1.04777 D4 3.14054 0.00000 0.00003 0.00043 0.00046 3.14101 D5 -1.04823 0.00000 0.00004 0.00041 0.00044 -1.04779 D6 1.04618 0.00000 0.00004 0.00040 0.00044 1.04662 D7 -1.04829 0.00000 0.00003 0.00045 0.00048 -1.04781 D8 1.04612 0.00000 0.00003 0.00043 0.00046 1.04658 D9 3.14053 0.00000 0.00003 0.00042 0.00046 3.14099 D10 3.14125 0.00000 0.00001 -0.00005 -0.00004 3.14121 D11 -1.04754 0.00000 0.00001 -0.00003 -0.00003 -1.04757 D12 1.04686 0.00000 0.00001 -0.00005 -0.00004 1.04682 D13 1.04686 0.00000 0.00001 -0.00003 -0.00002 1.04684 D14 3.14125 0.00000 0.00001 -0.00001 0.00000 3.14125 D15 -1.04753 0.00000 0.00001 -0.00002 -0.00002 -1.04755 D16 -1.04752 0.00000 0.00001 -0.00005 -0.00004 -1.04756 D17 1.04687 0.00000 0.00001 -0.00003 -0.00003 1.04685 D18 3.14127 0.00000 0.00001 -0.00005 -0.00004 3.14123 D19 1.04678 0.00000 -0.00001 0.00011 0.00011 1.04689 D20 3.14113 0.00000 -0.00001 0.00015 0.00015 3.14128 D21 -1.04764 0.00000 -0.00001 0.00013 0.00012 -1.04751 D22 3.14118 0.00000 0.00000 0.00009 0.00008 3.14126 D23 -1.04765 0.00000 -0.00001 0.00013 0.00012 -1.04753 D24 1.04676 0.00000 0.00000 0.00010 0.00010 1.04686 D25 -1.04759 0.00000 0.00000 0.00011 0.00010 -1.04749 D26 1.04676 0.00000 0.00000 0.00015 0.00014 1.04690 D27 3.14118 0.00000 0.00000 0.00012 0.00012 3.14130 D28 1.04690 0.00000 0.00000 0.00000 -0.00001 1.04690 D29 3.14132 0.00000 0.00000 -0.00001 -0.00001 3.14132 D30 -1.04748 0.00000 0.00000 0.00000 0.00000 -1.04748 D31 -1.04751 0.00000 0.00000 0.00000 0.00000 -1.04751 D32 1.04691 0.00000 0.00000 0.00000 0.00000 1.04691 D33 3.14129 0.00000 0.00000 0.00001 0.00000 3.14130 D34 3.14127 0.00000 0.00000 0.00000 -0.00001 3.14126 D35 -1.04750 0.00000 0.00000 -0.00001 -0.00001 -1.04751 D36 1.04688 0.00000 0.00000 0.00000 0.00000 1.04688 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.003017 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-8.482305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.520304 -0.194831 0.454884 2 6 0 3.023432 0.516676 -0.777495 3 1 0 2.653787 -0.003849 -1.661294 4 1 0 2.655893 1.543074 -0.767325 5 1 0 4.113646 0.510053 -0.768630 6 6 0 3.021286 -1.618590 0.453580 7 1 0 2.653031 -2.123231 1.347112 8 1 0 2.650846 -2.122326 -0.439560 9 1 0 4.111507 -1.609191 0.452260 10 6 0 3.025571 0.515204 1.687255 11 1 0 2.658802 1.541890 1.678533 12 1 0 2.656708 -0.005834 2.571082 13 1 0 4.115764 0.507776 1.676916 14 6 0 1.010967 -0.192523 0.456205 15 1 0 0.656354 -0.706926 -0.437283 16 1 0 0.657911 -0.708543 1.349377 17 1 0 0.659536 0.839550 0.457445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509350 0.000000 3 H 2.128967 1.090268 0.000000 4 H 2.128965 1.090267 1.786661 0.000000 5 H 2.128987 1.090270 1.786654 1.786667 0.000000 6 C 1.509329 2.464733 2.686100 3.408847 2.686665 7 H 2.128947 3.408850 3.679984 4.232333 3.680210 8 H 2.128922 2.686512 2.445523 3.680029 3.029437 9 H 2.128931 2.686171 3.028065 3.680078 2.445767 10 C 1.509365 2.464751 3.408873 2.686660 2.686132 11 H 2.129013 2.686279 3.680187 2.445860 3.028179 12 H 2.128995 3.408881 4.232377 3.680228 3.680012 13 H 2.128969 2.686522 3.680052 3.029418 2.445548 14 C 1.509340 2.464751 2.686681 2.686095 3.408879 15 H 2.128970 2.686262 2.445865 3.028132 3.680176 16 H 2.128973 3.408876 3.680251 3.679965 4.232380 17 H 2.128945 2.686509 3.029424 2.445496 3.680041 6 7 8 9 10 6 C 0.000000 7 H 1.090263 0.000000 8 H 1.090264 1.786674 0.000000 9 H 1.090262 1.786659 1.786667 0.000000 10 C 2.464761 2.686228 3.408860 2.686545 0.000000 11 H 3.408891 3.680080 4.232359 3.680138 1.090266 12 H 2.686580 2.445708 3.680155 3.029291 1.090271 13 H 2.686236 3.028292 3.680066 2.445680 1.090267 14 C 2.464763 2.686582 2.686212 3.408858 2.464750 15 H 2.686572 3.029307 2.445682 3.680142 3.408878 16 H 2.686295 2.445782 3.028344 3.680124 2.686547 17 H 3.408860 3.680162 3.680033 4.232312 2.686215 11 12 13 14 15 11 H 0.000000 12 H 1.786644 0.000000 13 H 1.786654 1.786665 0.000000 14 C 2.686566 2.686265 3.408859 0.000000 15 H 3.680169 3.680109 4.232358 1.090267 0.000000 16 H 3.029251 2.445721 3.680144 1.090266 1.786661 17 H 2.445690 3.028337 3.680039 1.090266 1.786655 16 17 16 H 0.000000 17 H 1.786655 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 7 0 -0.000007 -0.000012 -0.000019 2 6 0 -0.828452 -0.073142 1.259531 3 1 0 -1.517997 -0.913929 1.180219 4 1 0 -0.163369 -0.214445 2.111810 5 1 0 -1.385313 0.857615 1.370379 6 6 0 -0.908728 0.194874 -1.189272 7 1 0 -0.301155 0.246770 -2.093061 8 1 0 -1.596979 -0.648541 -1.249579 9 1 0 -1.465669 1.123138 -1.059603 10 6 0 0.959510 1.161177 0.095639 11 1 0 1.610611 1.011126 0.957168 12 1 0 1.552859 1.205045 -0.817982 13 1 0 0.388349 2.082180 0.214840 14 6 0 0.777670 -1.282903 -0.165897 15 1 0 0.076160 -2.114756 -0.233617 16 1 0 1.371973 -1.220101 -1.077786 17 1 0 1.430583 -1.414050 0.697344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177450 4.6177101 4.6176691 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 213.0921748915 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: "\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\kyh12 _N(CH3)4_optimisation_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.739200 0.670900 0.058643 -0.006132 Ang= 84.67 deg. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -214.181273384 A.U. after 6 cycles NFock= 6 Conv=0.44D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000013932 0.000024686 0.000010889 2 6 0.000031528 0.000050695 -0.000089638 3 1 0.000019299 0.000034189 0.000056836 4 1 0.000025234 -0.000065431 0.000001844 5 1 -0.000070248 -0.000002290 0.000000049 6 6 0.000029784 -0.000103047 -0.000003665 7 1 0.000021603 0.000028562 -0.000054181 8 1 0.000026023 0.000026801 0.000056941 9 1 -0.000065829 -0.000000705 0.000001175 10 6 0.000036892 0.000044640 0.000089562 11 1 0.000018474 -0.000066177 -0.000005992 12 1 0.000023206 0.000025956 -0.000063440 13 1 -0.000068163 0.000001138 0.000000055 14 6 -0.000112888 0.000001445 0.000001168 15 1 0.000025753 0.000030148 0.000054193 16 1 0.000024150 0.000032747 -0.000053580 17 1 0.000021249 -0.000063358 -0.000002214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112888 RMS 0.000045187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071749 RMS 0.000027587 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= -9.16D-06 DEPred=-8.48D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-03 DXNew= 8.4853D-01 2.3942D-02 Trust test= 1.08D+00 RLast= 7.98D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00765 0.00766 0.00766 0.00766 0.05172 Eigenvalues --- 0.05172 0.05172 0.06168 0.06168 0.06168 Eigenvalues --- 0.06168 0.06168 0.06168 0.06168 0.06169 Eigenvalues --- 0.14476 0.14614 0.14634 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16013 0.33743 Eigenvalues --- 0.35740 0.35740 0.35762 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37565 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.07347282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09661 -0.10204 0.00543 Iteration 1 RMS(Cart)= 0.00015947 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85226 0.00004 0.00026 -0.00011 0.00015 2.85241 R2 2.85222 0.00005 0.00026 -0.00007 0.00019 2.85241 R3 2.85229 0.00002 0.00026 -0.00015 0.00011 2.85240 R4 2.85224 0.00004 0.00026 -0.00009 0.00017 2.85241 R5 2.06031 -0.00007 -0.00012 -0.00008 -0.00019 2.06012 R6 2.06031 -0.00007 -0.00012 -0.00008 -0.00020 2.06011 R7 2.06031 -0.00007 -0.00012 -0.00008 -0.00020 2.06012 R8 2.06030 -0.00006 -0.00012 -0.00006 -0.00018 2.06012 R9 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R10 2.06030 -0.00007 -0.00012 -0.00007 -0.00018 2.06011 R11 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06011 R12 2.06031 -0.00007 -0.00012 -0.00008 -0.00020 2.06011 R13 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R14 2.06031 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R15 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 R16 2.06030 -0.00007 -0.00012 -0.00007 -0.00019 2.06012 A1 1.91062 0.00000 0.00000 0.00003 0.00003 1.91066 A2 1.91061 0.00000 0.00000 0.00005 0.00005 1.91066 A3 1.91063 0.00000 0.00000 -0.00003 -0.00003 1.91061 A4 1.91064 0.00000 0.00000 -0.00002 -0.00002 1.91062 A5 1.91067 0.00000 0.00000 -0.00003 -0.00003 1.91064 A6 1.91062 0.00000 0.00000 -0.00001 -0.00001 1.91061 A7 1.90054 0.00000 -0.00002 -0.00002 -0.00004 1.90050 A8 1.90054 0.00000 -0.00002 -0.00002 -0.00004 1.90050 A9 1.90056 0.00000 -0.00001 -0.00003 -0.00004 1.90052 A10 1.92062 0.00000 0.00002 0.00002 0.00003 1.92065 A11 1.92060 0.00000 0.00002 0.00003 0.00005 1.92065 A12 1.92062 0.00000 0.00002 0.00002 0.00004 1.92066 A13 1.90054 0.00000 -0.00002 -0.00001 -0.00003 1.90051 A14 1.90050 0.00001 -0.00002 0.00005 0.00004 1.90054 A15 1.90052 0.00000 -0.00002 -0.00002 -0.00004 1.90048 A16 1.92065 0.00000 0.00002 -0.00001 0.00001 1.92065 A17 1.92063 0.00000 0.00002 -0.00001 0.00001 1.92063 A18 1.92064 0.00000 0.00002 0.00000 0.00001 1.92065 A19 1.90058 -0.00001 -0.00001 -0.00008 -0.00010 1.90049 A20 1.90055 -0.00001 -0.00002 -0.00010 -0.00011 1.90044 A21 1.90052 0.00000 -0.00002 0.00003 0.00000 1.90053 A22 1.92059 0.00001 0.00002 0.00007 0.00008 1.92067 A23 1.92061 0.00000 0.00002 0.00005 0.00007 1.92067 A24 1.92062 0.00000 0.00002 0.00004 0.00005 1.92067 A25 1.90055 -0.00001 -0.00002 -0.00006 -0.00008 1.90048 A26 1.90056 0.00000 -0.00002 -0.00003 -0.00004 1.90052 A27 1.90052 0.00000 -0.00002 0.00001 -0.00001 1.90051 A28 1.92062 0.00000 0.00002 0.00003 0.00005 1.92066 A29 1.92061 0.00000 0.00002 0.00002 0.00003 1.92064 A30 1.92061 0.00000 0.00002 0.00003 0.00004 1.92065 D1 1.04662 0.00000 0.00004 0.00021 0.00025 1.04687 D2 3.14101 0.00000 0.00004 0.00021 0.00025 3.14126 D3 -1.04777 0.00000 0.00004 0.00020 0.00024 -1.04752 D4 3.14101 0.00000 0.00004 0.00024 0.00028 3.14129 D5 -1.04779 0.00000 0.00004 0.00023 0.00027 -1.04752 D6 1.04662 0.00000 0.00004 0.00023 0.00027 1.04689 D7 -1.04781 0.00000 0.00004 0.00024 0.00029 -1.04753 D8 1.04658 0.00000 0.00004 0.00024 0.00028 1.04686 D9 3.14099 0.00000 0.00004 0.00024 0.00028 3.14126 D10 3.14121 0.00000 0.00000 0.00011 0.00011 3.14132 D11 -1.04757 0.00000 0.00000 0.00013 0.00012 -1.04744 D12 1.04682 0.00000 0.00000 0.00014 0.00014 1.04696 D13 1.04684 0.00000 0.00000 0.00004 0.00004 1.04688 D14 3.14125 0.00000 0.00000 0.00005 0.00005 3.14130 D15 -1.04755 0.00000 0.00000 0.00007 0.00007 -1.04748 D16 -1.04756 0.00000 0.00000 0.00008 0.00008 -1.04749 D17 1.04685 0.00000 0.00000 0.00009 0.00009 1.04693 D18 3.14123 0.00000 0.00000 0.00011 0.00010 3.14134 D19 1.04689 0.00000 0.00001 0.00016 0.00017 1.04705 D20 3.14128 0.00000 0.00001 0.00013 0.00014 3.14142 D21 -1.04751 0.00000 0.00001 0.00013 0.00014 -1.04737 D22 3.14126 0.00000 0.00001 0.00022 0.00023 3.14149 D23 -1.04753 0.00000 0.00001 0.00019 0.00020 -1.04733 D24 1.04686 0.00000 0.00001 0.00019 0.00020 1.04707 D25 -1.04749 0.00000 0.00001 0.00016 0.00017 -1.04731 D26 1.04690 0.00000 0.00001 0.00014 0.00015 1.04705 D27 3.14130 0.00000 0.00001 0.00014 0.00015 3.14145 D28 1.04690 0.00000 0.00000 0.00014 0.00014 1.04704 D29 3.14132 0.00000 0.00000 0.00013 0.00013 3.14145 D30 -1.04748 0.00000 0.00000 0.00015 0.00015 -1.04733 D31 -1.04751 0.00000 0.00000 0.00014 0.00014 -1.04737 D32 1.04691 0.00000 0.00000 0.00012 0.00012 1.04704 D33 3.14130 0.00000 0.00000 0.00015 0.00015 3.14144 D34 3.14126 0.00000 0.00000 0.00019 0.00019 3.14145 D35 -1.04751 0.00000 0.00000 0.00017 0.00017 -1.04734 D36 1.04688 0.00000 0.00000 0.00019 0.00019 1.04707 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000466 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-9.711046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5094 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0903 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0903 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0903 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0903 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.0903 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0903 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0903 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.0903 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0903 -DE/DX = -0.0001 ! ! R15 R(14,16) 1.0903 -DE/DX = -0.0001 ! ! R16 R(14,17) 1.0903 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 109.4707 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.47 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.4713 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.4717 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.4732 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.4704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.8927 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.8926 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8942 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0432 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.0423 -DE/DX = 0.0 ! ! A12 A(4,2,5) 110.0436 -DE/DX = 0.0 ! ! A13 A(1,6,7) 108.8929 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8909 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.8917 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.045 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0437 -DE/DX = 0.0 ! ! A18 A(8,6,9) 110.0444 -DE/DX = 0.0 ! ! A19 A(1,10,11) 108.8954 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.8937 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8919 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0415 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.0427 -DE/DX = 0.0 ! ! A24 A(12,10,13) 110.0434 -DE/DX = 0.0 ! ! A25 A(1,14,15) 108.8937 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.894 -DE/DX = 0.0 ! ! A27 A(1,14,17) 108.8918 -DE/DX = 0.0 ! ! A28 A(15,14,16) 110.0434 -DE/DX = 0.0 ! ! A29 A(15,14,17) 110.0428 -DE/DX = 0.0 ! ! A30 A(16,14,17) 110.0428 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.9669 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 179.9665 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -60.0325 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 179.9665 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -60.0339 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 59.967 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.0352 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 59.9644 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9654 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 179.9781 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -60.0211 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 59.9783 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 59.9796 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 179.9804 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -60.0201 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -60.0209 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.9799 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 179.9793 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) 59.9822 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) 179.982 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) -60.018 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 179.9811 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) -60.0191 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) 59.9809 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.0167 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 59.9831 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9831 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 59.9829 -DE/DX = 0.0 ! ! D29 D(2,1,14,16) 179.9842 -DE/DX = 0.0 ! ! D30 D(2,1,14,17) -60.0164 -DE/DX = 0.0 ! ! D31 D(6,1,14,15) -60.0177 -DE/DX = 0.0 ! ! D32 D(6,1,14,16) 59.9836 -DE/DX = 0.0 ! ! D33 D(6,1,14,17) 179.983 -DE/DX = 0.0 ! ! D34 D(10,1,14,15) 179.981 -DE/DX = 0.0 ! ! D35 D(10,1,14,16) -60.0178 -DE/DX = 0.0 ! ! D36 D(10,1,14,17) 59.9817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 2.520304 -0.194831 0.454884 2 6 0 3.023432 0.516676 -0.777495 3 1 0 2.653787 -0.003849 -1.661294 4 1 0 2.655893 1.543074 -0.767325 5 1 0 4.113646 0.510053 -0.768630 6 6 0 3.021286 -1.618590 0.453580 7 1 0 2.653031 -2.123231 1.347112 8 1 0 2.650846 -2.122326 -0.439560 9 1 0 4.111507 -1.609191 0.452260 10 6 0 3.025571 0.515204 1.687255 11 1 0 2.658802 1.541890 1.678533 12 1 0 2.656708 -0.005834 2.571082 13 1 0 4.115764 0.507776 1.676916 14 6 0 1.010967 -0.192523 0.456205 15 1 0 0.656354 -0.706926 -0.437283 16 1 0 0.657911 -0.708543 1.349377 17 1 0 0.659536 0.839550 0.457445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509350 0.000000 3 H 2.128967 1.090268 0.000000 4 H 2.128965 1.090267 1.786661 0.000000 5 H 2.128987 1.090270 1.786654 1.786667 0.000000 6 C 1.509329 2.464733 2.686100 3.408847 2.686665 7 H 2.128947 3.408850 3.679984 4.232333 3.680210 8 H 2.128922 2.686512 2.445523 3.680029 3.029437 9 H 2.128931 2.686171 3.028065 3.680078 2.445767 10 C 1.509365 2.464751 3.408873 2.686660 2.686132 11 H 2.129013 2.686279 3.680187 2.445860 3.028179 12 H 2.128995 3.408881 4.232377 3.680228 3.680012 13 H 2.128969 2.686522 3.680052 3.029418 2.445548 14 C 1.509340 2.464751 2.686681 2.686095 3.408879 15 H 2.128970 2.686262 2.445865 3.028132 3.680176 16 H 2.128973 3.408876 3.680251 3.679965 4.232380 17 H 2.128945 2.686509 3.029424 2.445496 3.680041 6 7 8 9 10 6 C 0.000000 7 H 1.090263 0.000000 8 H 1.090264 1.786674 0.000000 9 H 1.090262 1.786659 1.786667 0.000000 10 C 2.464761 2.686228 3.408860 2.686545 0.000000 11 H 3.408891 3.680080 4.232359 3.680138 1.090266 12 H 2.686580 2.445708 3.680155 3.029291 1.090271 13 H 2.686236 3.028292 3.680066 2.445680 1.090267 14 C 2.464763 2.686582 2.686212 3.408858 2.464750 15 H 2.686572 3.029307 2.445682 3.680142 3.408878 16 H 2.686295 2.445782 3.028344 3.680124 2.686547 17 H 3.408860 3.680162 3.680033 4.232312 2.686215 11 12 13 14 15 11 H 0.000000 12 H 1.786644 0.000000 13 H 1.786654 1.786665 0.000000 14 C 2.686566 2.686265 3.408859 0.000000 15 H 3.680169 3.680109 4.232358 1.090267 0.000000 16 H 3.029251 2.445721 3.680144 1.090266 1.786661 17 H 2.445690 3.028337 3.680039 1.090266 1.786655 16 17 16 H 0.000000 17 H 1.786655 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 7 0 -0.000007 -0.000012 -0.000019 2 6 0 -0.828452 -0.073142 1.259531 3 1 0 -1.517997 -0.913929 1.180219 4 1 0 -0.163369 -0.214445 2.111810 5 1 0 -1.385313 0.857615 1.370379 6 6 0 -0.908728 0.194874 -1.189272 7 1 0 -0.301155 0.246770 -2.093061 8 1 0 -1.596979 -0.648541 -1.249579 9 1 0 -1.465669 1.123138 -1.059603 10 6 0 0.959510 1.161177 0.095639 11 1 0 1.610611 1.011126 0.957168 12 1 0 1.552859 1.205045 -0.817982 13 1 0 0.388349 2.082180 0.214840 14 6 0 0.777670 -1.282903 -0.165897 15 1 0 0.076160 -2.114756 -0.233617 16 1 0 1.371973 -1.220101 -1.077786 17 1 0 1.430583 -1.414050 0.697344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6177450 4.6177101 4.6176691 ********************************************************************** 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 -- -14.64881 -10.41437 -10.41437 -10.41437 -10.41435 Alpha occ. eigenvalues -- -1.19651 -0.92556 -0.92555 -0.92555 -0.80744 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62245 -0.62244 Alpha occ. eigenvalues -- -0.58031 -0.58031 -0.58031 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06861 -0.06665 -0.06664 -0.06664 Alpha virt. eigenvalues -- -0.02632 -0.02631 -0.02631 -0.01167 -0.01166 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03884 0.03884 Alpha virt. eigenvalues -- 0.03884 0.29166 0.29167 0.29167 0.29683 Alpha virt. eigenvalues -- 0.29684 0.37135 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54822 0.54822 0.54823 0.62479 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67851 0.67852 0.67961 Alpha virt. eigenvalues -- 0.73000 0.73115 0.73115 0.73116 0.73819 Alpha virt. eigenvalues -- 0.73820 0.77908 0.77908 0.77908 1.03589 Alpha virt. eigenvalues -- 1.03590 1.27495 1.27496 1.27497 1.30288 Alpha virt. eigenvalues -- 1.30289 1.30289 1.58822 1.61884 1.61885 Alpha virt. eigenvalues -- 1.61886 1.63897 1.63898 1.69277 1.69278 Alpha virt. eigenvalues -- 1.69279 1.82221 1.82221 1.82222 1.83658 Alpha virt. eigenvalues -- 1.86848 1.86848 1.86849 1.90600 1.91309 Alpha virt. eigenvalues -- 1.91309 1.91310 1.92358 1.92359 2.10490 Alpha virt. eigenvalues -- 2.10491 2.10491 2.21811 2.21811 2.21812 Alpha virt. eigenvalues -- 2.40708 2.40709 2.44135 2.44136 2.44136 Alpha virt. eigenvalues -- 2.47235 2.47832 2.47834 2.47834 2.66389 Alpha virt. eigenvalues -- 2.66390 2.66390 2.71252 2.71253 2.75264 Alpha virt. eigenvalues -- 2.75264 2.75265 2.95954 3.03733 3.03733 Alpha virt. eigenvalues -- 3.03734 3.20506 3.20506 3.20507 3.23308 Alpha virt. eigenvalues -- 3.23308 3.23308 3.32440 3.32440 3.96336 Alpha virt. eigenvalues -- 4.31133 4.33174 4.33174 4.33175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780228 0.240691 -0.028840 -0.028839 -0.028838 0.240689 2 C 0.240691 4.928829 0.390105 0.390105 0.390105 -0.045940 3 H -0.028840 0.390105 0.499911 -0.023034 -0.023035 -0.002990 4 H -0.028839 0.390105 -0.023034 0.499910 -0.023033 0.003863 5 H -0.028838 0.390105 -0.023035 -0.023033 0.499906 -0.002992 6 C 0.240689 -0.045940 -0.002990 0.003863 -0.002992 4.928809 7 H -0.028841 0.003863 0.000011 -0.000192 0.000010 0.390107 8 H -0.028841 -0.002994 0.003157 0.000010 -0.000388 0.390107 9 H -0.028842 -0.002989 -0.000390 0.000011 0.003155 0.390107 10 C 0.240689 -0.045941 0.003863 -0.002992 -0.002990 -0.045933 11 H -0.028836 -0.002988 0.000011 0.003155 -0.000390 0.003862 12 H -0.028838 0.003863 -0.000192 0.000010 0.000011 -0.002993 13 H -0.028839 -0.002994 0.000010 -0.000388 0.003157 -0.002989 14 C 0.240691 -0.045937 -0.002992 -0.002990 0.003863 -0.045939 15 H -0.028840 -0.002988 0.003155 -0.000390 0.000011 -0.002993 16 H -0.028838 0.003863 0.000010 0.000011 -0.000192 -0.002989 17 H -0.028840 -0.002994 -0.000388 0.003157 0.000010 0.003863 7 8 9 10 11 12 1 N -0.028841 -0.028841 -0.028842 0.240689 -0.028836 -0.028838 2 C 0.003863 -0.002994 -0.002989 -0.045941 -0.002988 0.003863 3 H 0.000011 0.003157 -0.000390 0.003863 0.000011 -0.000192 4 H -0.000192 0.000010 0.000011 -0.002992 0.003155 0.000010 5 H 0.000010 -0.000388 0.003155 -0.002990 -0.000390 0.000011 6 C 0.390107 0.390107 0.390107 -0.045933 0.003862 -0.002993 7 H 0.499907 -0.023032 -0.023035 -0.002989 0.000011 0.003156 8 H -0.023032 0.499910 -0.023033 0.003863 -0.000192 0.000010 9 H -0.023035 -0.023033 0.499912 -0.002993 0.000010 -0.000388 10 C -0.002989 0.003863 -0.002993 4.928825 0.390105 0.390104 11 H 0.000011 -0.000192 0.000010 0.390105 0.499906 -0.023036 12 H 0.003156 0.000010 -0.000388 0.390104 -0.023036 0.499911 13 H -0.000390 0.000011 0.003156 0.390105 -0.023034 -0.023033 14 C -0.002992 -0.002990 0.003863 -0.045939 -0.002992 -0.002989 15 H -0.000388 0.003156 0.000010 0.003863 0.000010 0.000011 16 H 0.003156 -0.000390 0.000011 -0.002993 -0.000388 0.003156 17 H 0.000010 0.000011 -0.000192 -0.002990 0.003156 -0.000389 13 14 15 16 17 1 N -0.028839 0.240691 -0.028840 -0.028838 -0.028840 2 C -0.002994 -0.045937 -0.002988 0.003863 -0.002994 3 H 0.000010 -0.002992 0.003155 0.000010 -0.000388 4 H -0.000388 -0.002990 -0.000390 0.000011 0.003157 5 H 0.003157 0.003863 0.000011 -0.000192 0.000010 6 C -0.002989 -0.045939 -0.002993 -0.002989 0.003863 7 H -0.000390 -0.002992 -0.000388 0.003156 0.000010 8 H 0.000011 -0.002990 0.003156 -0.000390 0.000011 9 H 0.003156 0.003863 0.000010 0.000011 -0.000192 10 C 0.390105 -0.045939 0.003863 -0.002993 -0.002990 11 H -0.023034 -0.002992 0.000010 -0.000388 0.003156 12 H -0.023033 -0.002989 0.000011 0.003156 -0.000389 13 H 0.499912 0.003863 -0.000192 0.000010 0.000011 14 C 0.003863 4.928824 0.390106 0.390106 0.390106 15 H -0.000192 0.390106 0.499908 -0.023034 -0.023034 16 H 0.000010 0.390106 -0.023034 0.499904 -0.023034 17 H 0.000011 0.390106 -0.023034 -0.023034 0.499911 Mulliken charges: 1 1 N -0.396917 2 C -0.195658 3 H 0.181627 4 H 0.181627 5 H 0.181630 6 C -0.195648 7 H 0.181629 8 H 0.181625 9 H 0.181627 10 C -0.195656 11 H 0.181632 12 H 0.181628 13 H 0.181626 14 C -0.195660 15 H 0.181629 16 H 0.181631 17 H 0.181627 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.396917 2 C 0.349227 6 C 0.349233 10 C 0.349229 14 C 0.349228 Electronic spatial extent (au): = 447.1087 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8383 YY= -25.8385 ZZ= -25.8387 XY= 0.0001 XZ= -0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0002 YY= 0.0000 ZZ= -0.0002 XY= 0.0001 XZ= -0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0132 YYY= -0.2001 ZZZ= 0.1162 XYY= 0.9431 XXY= 0.1501 XXZ= -0.0482 XZZ= -0.9555 YZZ= 0.0501 YYZ= -0.0677 XYZ= 0.2076 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.8449 YYYY= -171.8722 ZZZZ= -171.9119 XXXY= 1.3205 XXXZ= 0.7577 YYYX= -0.6071 YYYZ= 2.0381 ZZZX= -0.5383 ZZZY= -1.9395 XXYY= -54.1274 XXZZ= -54.0852 YYZZ= -63.0563 XXYZ= -0.0978 YYXZ= -0.2206 ZZXY= -0.7128 N-N= 2.130921748915D+02 E-N=-9.116440464957D+02 KE= 2.120109415762D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C4H12N1(1+)|KYH1 2|06-Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||kyh12_N(CH3)4_optimsation_6-31G||1,1|N,2.5203042912,-0.19 48305284,0.4548840822|C,3.023432344,0.5166758475,-0.777494656|H,2.6537 868278,-0.0038491319,-1.661293545|H,2.655893484,1.5430742937,-0.767324 522|H,4.1136461758,0.5100529247,-0.7686301405|C,3.0212857788,-1.618589 9741,0.4535803029|H,2.6530305384,-2.1232309796,1.3471119876|H,2.650846 2454,-2.1223257138,-0.439560258|H,4.1115068147,-1.609191469,0.45226009 15|C,3.0255712831,0.5152038931,1.6872551748|H,2.6588016648,1.541890266 1,1.6785330778|H,2.6567075026,-0.0058339184,2.5710821762|H,4.115763736 6,0.5077756546,1.6769159669|C,1.0109667688,-0.1925233735,0.4562052068| H,0.6563544112,-0.7069260297,-0.4372829486|H,0.657910678,-0.7085430149 ,1.3493765674|H,0.6595364249,0.8395498836,0.4574454542||Version=EM64W- G09RevD.01|State=1-A|HF=-214.1812734|RMSD=4.397e-009|RMSF=4.519e-005|D ipole=-0.0000021,0.0000246,0.0000089|Quadrupole=0.000021,-0.0001232,0. 0001023,0.0000454,-0.0000798,0.0001106|PG=C01 [X(C4H12N1)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 10:39:13 2015.