Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4220. 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 24-Oct-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH 2OH_optimisation.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; ------------------------------ [N(CH3)3(CH2OH)]+ optimisation ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -1.96805 0.81969 0. H -2.3247 1.8285 0.00002 H -2.32472 0.31531 -0.87366 H -2.32472 0.31528 0.87364 C 0.08529 1.54563 1.2574 H -0.27138 1.04123 2.13106 H 1.15529 1.54561 1.25741 H -0.27136 2.55444 1.2574 C 0.08526 -0.63226 0. H -0.27141 -1.13666 -0.87365 H 1.15526 -0.63227 0. H -0.27141 -1.13666 0.87365 N -0.42805 0.81967 0. C 0.06196 1.51263 -1.20025 H -0.29629 2.52087 -1.20123 H -0.29312 1.0071 -2.0739 O 1.49196 1.51488 -1.19894 H 1.81242 1.96728 -1.98268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(5,6) 1.07 estimate D2E/DX2 ! ! R6 R(5,7) 1.07 estimate D2E/DX2 ! ! R7 R(5,8) 1.07 estimate D2E/DX2 ! ! R8 R(5,13) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.07 estimate D2E/DX2 ! ! R12 R(9,13) 1.54 estimate D2E/DX2 ! ! R13 R(13,14) 1.47 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) 1.43 estimate D2E/DX2 ! ! R17 R(17,18) 0.96 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,5,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,5,13) 109.4712 estimate D2E/DX2 ! ! A13 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A14 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A15 A(10,9,13) 109.4712 estimate D2E/DX2 ! ! A16 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(11,9,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,13,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,13,9) 109.4712 estimate D2E/DX2 ! ! A21 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A22 A(5,13,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,13,14) 109.4713 estimate D2E/DX2 ! ! A24 A(9,13,14) 109.4712 estimate D2E/DX2 ! ! A25 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(13,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 109.5 estimate D2E/DX2 ! ! D1 D(2,1,13,5) 59.9989 estimate D2E/DX2 ! ! D2 D(2,1,13,9) 179.9989 estimate D2E/DX2 ! ! D3 D(2,1,13,14) -60.0011 estimate D2E/DX2 ! ! D4 D(3,1,13,5) 179.9989 estimate D2E/DX2 ! ! D5 D(3,1,13,9) -60.0011 estimate D2E/DX2 ! ! D6 D(3,1,13,14) 59.9989 estimate D2E/DX2 ! ! D7 D(4,1,13,5) -60.0011 estimate D2E/DX2 ! ! D8 D(4,1,13,9) 59.9989 estimate D2E/DX2 ! ! D9 D(4,1,13,14) 179.9989 estimate D2E/DX2 ! ! D10 D(6,5,13,1) 59.9998 estimate D2E/DX2 ! ! D11 D(6,5,13,9) -60.0002 estimate D2E/DX2 ! ! D12 D(6,5,13,14) 179.9998 estimate D2E/DX2 ! ! D13 D(7,5,13,1) 179.9998 estimate D2E/DX2 ! ! D14 D(7,5,13,9) 59.9998 estimate D2E/DX2 ! ! D15 D(7,5,13,14) -60.0002 estimate D2E/DX2 ! ! D16 D(8,5,13,1) -60.0002 estimate D2E/DX2 ! ! D17 D(8,5,13,9) 179.9998 estimate D2E/DX2 ! ! D18 D(8,5,13,14) 59.9998 estimate D2E/DX2 ! ! D19 D(10,9,13,1) 59.9999 estimate D2E/DX2 ! ! D20 D(10,9,13,5) 179.9998 estimate D2E/DX2 ! ! D21 D(10,9,13,14) -60.0001 estimate D2E/DX2 ! ! D22 D(11,9,13,1) 179.9999 estimate D2E/DX2 ! ! D23 D(11,9,13,5) -60.0001 estimate D2E/DX2 ! ! D24 D(11,9,13,14) 59.9999 estimate D2E/DX2 ! ! D25 D(12,9,13,1) -60.0001 estimate D2E/DX2 ! ! D26 D(12,9,13,5) 59.9999 estimate D2E/DX2 ! ! D27 D(12,9,13,14) 179.9999 estimate D2E/DX2 ! ! D28 D(1,13,14,15) 59.8889 estimate D2E/DX2 ! ! D29 D(1,13,14,16) -60.1111 estimate D2E/DX2 ! ! D30 D(1,13,14,17) 179.8889 estimate D2E/DX2 ! ! D31 D(5,13,14,15) -60.1111 estimate D2E/DX2 ! ! D32 D(5,13,14,16) 179.8889 estimate D2E/DX2 ! ! D33 D(5,13,14,17) 59.8889 estimate D2E/DX2 ! ! D34 D(9,13,14,15) 179.8889 estimate D2E/DX2 ! ! D35 D(9,13,14,16) 59.8889 estimate D2E/DX2 ! ! D36 D(9,13,14,17) -60.1111 estimate D2E/DX2 ! ! D37 D(13,14,17,18) 179.9952 estimate D2E/DX2 ! ! D38 D(15,14,17,18) -60.0048 estimate D2E/DX2 ! ! D39 D(16,14,17,18) 59.9952 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 97 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.968051 0.819691 0.000000 2 1 0 -2.324705 1.828501 0.000020 3 1 0 -2.324724 0.315309 -0.873661 4 1 0 -2.324724 0.315276 0.873642 5 6 0 0.085291 1.545628 1.257405 6 1 0 -0.271385 1.041232 2.131056 7 1 0 1.155291 1.545612 1.257406 8 1 0 -0.271360 2.554440 1.257404 9 6 0 0.085265 -0.632260 0.000000 10 1 0 -0.271410 -1.136659 -0.873650 11 1 0 1.155265 -0.632273 -0.000002 12 1 0 -0.271406 -1.136658 0.873653 13 7 0 -0.428051 0.819672 0.000000 14 6 0 0.061957 1.512630 -1.200250 15 1 0 -0.296293 2.520874 -1.201229 16 1 0 -0.293117 1.007104 -2.073900 17 8 0 1.491955 1.514877 -1.198943 18 1 0 1.812416 1.967276 -1.982679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 C 2.514809 2.732968 3.444314 2.732987 0.000000 6 H 2.732976 3.062227 3.710996 2.514817 1.070000 7 H 3.444314 3.710987 4.262112 3.710998 1.070000 8 H 2.732979 2.514801 3.710989 3.062259 1.070000 9 C 2.514810 3.444314 2.732986 2.732969 2.514809 10 H 2.732976 3.710996 2.514817 3.062228 3.444314 11 H 3.444314 4.262112 3.710998 3.710987 2.732978 12 H 2.732979 3.710989 3.062258 2.514802 2.732976 13 N 1.540000 2.148263 2.148263 2.148263 1.540000 14 C 2.457987 2.690089 2.690072 3.380966 2.457987 15 H 2.670533 2.456996 3.014357 3.644761 2.672376 16 H 2.672375 3.017149 2.458979 3.646101 3.395703 17 O 3.727250 4.012825 4.013952 4.505740 2.830777 18 H 4.420395 4.589784 4.590733 5.291842 3.695793 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 1.747303 1.747303 0.000000 9 C 2.732979 2.732975 3.444314 0.000000 10 H 3.710993 3.710992 4.262112 1.070000 0.000000 11 H 3.062247 2.514808 3.710992 1.070000 1.747303 12 H 2.514809 3.062239 3.710993 1.070000 1.747303 13 N 2.148263 2.148263 2.148263 1.540000 2.148263 14 C 3.380967 2.690082 2.690080 2.457987 2.690081 15 H 3.646105 3.017138 2.458988 3.395702 3.672258 16 H 4.205151 3.672259 3.673188 2.670533 2.456988 17 O 3.797710 2.479504 3.197438 2.833097 3.200924 18 H 4.703466 3.332831 3.896796 3.697519 3.899575 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 N 2.148263 2.148263 0.000000 14 C 2.690079 3.380966 1.470000 0.000000 15 H 3.673187 4.205151 2.086720 1.070000 0.000000 16 H 3.014369 3.644757 2.086720 1.070000 1.747303 17 O 2.482151 3.799439 2.367952 1.430000 2.051796 18 H 3.334742 4.704821 3.204325 1.970533 2.315986 16 17 18 16 H 0.000000 17 O 2.051796 0.000000 18 H 2.315927 0.960000 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 1.623862 -0.002709 -0.914876 2 1 0 1.611933 -0.877281 -1.531222 3 1 0 1.613810 0.870019 -1.533862 4 1 0 2.508366 -0.002750 -0.312751 5 6 0 0.396929 -1.256090 0.887328 6 1 0 1.281434 -1.256151 1.489450 7 1 0 -0.465591 -1.254205 1.520538 8 1 0 0.384987 -2.130651 0.270968 9 6 0 0.399659 1.258715 0.883568 10 1 0 0.389619 2.131453 0.264596 11 1 0 -0.462864 1.260599 1.516774 12 1 0 1.284161 1.258654 1.485695 13 7 0 0.382476 0.000001 -0.003530 14 6 0 -0.832683 0.000084 -0.830748 15 1 0 -0.843668 -0.873501 -1.448509 16 1 0 -0.843678 0.873802 -1.448320 17 8 0 -1.985400 -0.000014 0.015504 18 1 0 -2.779245 0.000116 -0.524321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5010531 2.6694930 2.6579779 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 284.1904028841 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.54D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.384834803 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0090 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.33058 -14.64750 -10.46046 -10.41307 -10.40228 Alpha occ. eigenvalues -- -10.40224 -1.22389 -1.16609 -0.92417 -0.91924 Alpha occ. eigenvalues -- -0.91395 -0.80530 -0.72638 -0.70535 -0.69877 Alpha occ. eigenvalues -- -0.65556 -0.63750 -0.60829 -0.59142 -0.58895 Alpha occ. eigenvalues -- -0.58118 -0.57696 -0.57639 -0.53266 -0.45758 Alpha virt. eigenvalues -- -0.12046 -0.09446 -0.06972 -0.06798 -0.05286 Alpha virt. eigenvalues -- -0.04619 -0.02359 -0.02176 -0.00480 -0.00256 Alpha virt. eigenvalues -- -0.00201 0.00708 0.01417 0.02819 0.04529 Alpha virt. eigenvalues -- 0.05428 0.05513 0.28572 0.28798 0.29271 Alpha virt. eigenvalues -- 0.32061 0.32150 0.37237 0.43341 0.43609 Alpha virt. eigenvalues -- 0.47446 0.51639 0.55559 0.56025 0.58996 Alpha virt. eigenvalues -- 0.62855 0.63225 0.64317 0.67948 0.68031 Alpha virt. eigenvalues -- 0.69961 0.70738 0.71981 0.73462 0.73958 Alpha virt. eigenvalues -- 0.74299 0.75470 0.76508 0.79310 0.79886 Alpha virt. eigenvalues -- 0.85312 0.89390 1.00592 1.05097 1.12756 Alpha virt. eigenvalues -- 1.14698 1.25086 1.26088 1.27850 1.29319 Alpha virt. eigenvalues -- 1.30549 1.42480 1.45020 1.55408 1.59402 Alpha virt. eigenvalues -- 1.60232 1.61219 1.62773 1.63750 1.64555 Alpha virt. eigenvalues -- 1.66075 1.72495 1.78287 1.78585 1.84005 Alpha virt. eigenvalues -- 1.84684 1.85566 1.88640 1.90008 1.90100 Alpha virt. eigenvalues -- 1.92216 1.94807 1.95185 1.96612 1.97049 Alpha virt. eigenvalues -- 1.97516 2.11653 2.13412 2.16842 2.21946 Alpha virt. eigenvalues -- 2.23149 2.24953 2.35977 2.36433 2.40510 Alpha virt. eigenvalues -- 2.43049 2.45258 2.49943 2.50407 2.50944 Alpha virt. eigenvalues -- 2.52719 2.53063 2.57992 2.66237 2.70189 Alpha virt. eigenvalues -- 2.71175 2.73121 2.74005 2.75769 2.76712 Alpha virt. eigenvalues -- 2.79330 2.84846 3.03283 3.09166 3.09920 Alpha virt. eigenvalues -- 3.13892 3.25577 3.26022 3.26366 3.27687 Alpha virt. eigenvalues -- 3.28074 3.29829 3.34443 3.37273 3.80632 Alpha virt. eigenvalues -- 3.97507 4.30989 4.34271 4.34612 4.34767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903134 0.391172 0.391165 0.393995 -0.038295 -0.002767 2 H 0.391172 0.495879 -0.024971 -0.023572 -0.002821 -0.000350 3 H 0.391165 -0.024971 0.495914 -0.023581 0.003570 0.000038 4 H 0.393995 -0.023572 -0.023581 0.485902 -0.002503 0.002583 5 C -0.038295 -0.002821 0.003570 -0.002503 4.925431 0.391655 6 H -0.002767 -0.000350 0.000038 0.002583 0.391655 0.502163 7 H 0.003031 0.000001 -0.000151 0.000029 0.392887 -0.023287 8 H -0.002441 0.002765 -0.000010 -0.000322 0.390018 -0.025559 9 C -0.038287 0.003569 -0.002825 -0.002494 -0.042487 -0.002728 10 H -0.002443 -0.000010 0.002765 -0.000322 0.003382 0.000030 11 H 0.003034 -0.000151 0.000001 0.000029 -0.002099 -0.000332 12 H -0.002766 0.000038 -0.000350 0.002583 -0.002722 0.002478 13 N 0.241690 -0.026948 -0.026954 -0.024991 0.230218 -0.026753 14 C -0.040110 -0.002545 -0.002526 0.003325 -0.039433 0.003789 15 H -0.001531 0.003980 -0.000737 -0.000062 -0.008203 -0.000042 16 H -0.001549 -0.000730 0.003969 -0.000065 0.005342 -0.000137 17 O 0.001862 -0.000015 -0.000015 -0.000060 -0.001176 0.000217 18 H -0.000117 -0.000001 -0.000001 0.000003 0.000182 -0.000003 7 8 9 10 11 12 1 C 0.003031 -0.002441 -0.038287 -0.002443 0.003034 -0.002766 2 H 0.000001 0.002765 0.003569 -0.000010 -0.000151 0.000038 3 H -0.000151 -0.000010 -0.002825 0.002765 0.000001 -0.000350 4 H 0.000029 -0.000322 -0.002494 -0.000322 0.000029 0.002583 5 C 0.392887 0.390018 -0.042487 0.003382 -0.002099 -0.002722 6 H -0.023287 -0.025559 -0.002728 0.000030 -0.000332 0.002478 7 H 0.462227 -0.022320 -0.002091 0.000034 0.002389 -0.000332 8 H -0.022320 0.503264 0.003382 -0.000173 0.000035 0.000030 9 C -0.002091 0.003382 4.925428 0.390019 0.392883 0.391676 10 H 0.000034 -0.000173 0.390019 0.503267 -0.022339 -0.025546 11 H 0.002389 0.000035 0.392883 -0.022339 0.462344 -0.023283 12 H -0.000332 0.000030 0.391676 -0.025546 -0.023283 0.502068 13 N -0.025080 -0.027243 0.230242 -0.027239 -0.025104 -0.026745 14 C -0.004911 -0.001881 -0.039426 -0.001907 -0.004882 0.003787 15 H -0.000177 0.003942 0.005339 -0.000089 0.000257 -0.000138 16 H 0.000256 -0.000090 -0.008216 0.003956 -0.000186 -0.000040 17 O 0.009253 -0.000751 -0.001172 -0.000744 0.009237 0.000213 18 H -0.000227 -0.000018 0.000179 -0.000018 -0.000227 -0.000003 13 14 15 16 17 18 1 C 0.241690 -0.040110 -0.001531 -0.001549 0.001862 -0.000117 2 H -0.026948 -0.002545 0.003980 -0.000730 -0.000015 -0.000001 3 H -0.026954 -0.002526 -0.000737 0.003969 -0.000015 -0.000001 4 H -0.024991 0.003325 -0.000062 -0.000065 -0.000060 0.000003 5 C 0.230218 -0.039433 -0.008203 0.005342 -0.001176 0.000182 6 H -0.026753 0.003789 -0.000042 -0.000137 0.000217 -0.000003 7 H -0.025080 -0.004911 -0.000177 0.000256 0.009253 -0.000227 8 H -0.027243 -0.001881 0.003942 -0.000090 -0.000751 -0.000018 9 C 0.230242 -0.039426 0.005339 -0.008216 -0.001172 0.000179 10 H -0.027239 -0.001907 -0.000089 0.003956 -0.000744 -0.000018 11 H -0.025104 -0.004882 0.000257 -0.000186 0.009237 -0.000227 12 H -0.026745 0.003787 -0.000138 -0.000040 0.000213 -0.000003 13 N 6.851518 0.227131 -0.037140 -0.037118 -0.050928 0.004284 14 C 0.227131 4.693993 0.392654 0.392663 0.238279 -0.017566 15 H -0.037140 0.392654 0.565399 -0.044752 -0.036344 -0.002146 16 H -0.037118 0.392663 -0.044752 0.565348 -0.036316 -0.002144 17 O -0.050928 0.238279 -0.036344 -0.036316 8.106648 0.298795 18 H 0.004284 -0.017566 -0.002146 -0.002144 0.298795 0.362262 Mulliken charges: 1 1 C -0.198776 2 H 0.184712 3 H 0.184698 4 H 0.189523 5 C -0.202945 6 H 0.179005 7 H 0.208467 8 H 0.177372 9 C -0.202992 10 H 0.177377 11 H 0.208396 12 H 0.179052 13 N -0.422840 14 C 0.199567 15 H 0.159791 16 H 0.159810 17 O -0.536982 18 H 0.356766 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.360157 5 C 0.361899 9 C 0.361833 13 N -0.422840 14 C 0.519167 17 O -0.180217 Electronic spatial extent (au): = 611.8302 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3522 Y= 0.0004 Z= -1.3705 Tot= 1.9253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.9690 YY= -30.6818 ZZ= -29.6908 XY= -0.0010 XZ= 3.3637 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4782 YY= -2.2346 ZZ= -1.2436 XY= -0.0010 XZ= 3.3637 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3881 YYY= 0.0142 ZZZ= -0.1409 XYY= 0.8099 XXY= -0.0031 XXZ= -11.6065 XZZ= -1.0407 YZZ= -0.0083 YYZ= 2.1175 XYZ= 0.0081 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -246.3372 YYYY= -177.2338 ZZZZ= -183.4573 XXXY= -0.0269 XXXZ= 24.3223 YYYX= 0.0181 YYYZ= 0.0126 ZZZX= 1.1113 ZZZY= -0.0193 XXYY= -92.1384 XXZZ= -75.8032 YYZZ= -55.2846 XXYZ= 0.0138 YYXZ= 1.0928 ZZXY= -0.0033 N-N= 2.841904028841D+02 E-N=-1.230754642196D+03 KE= 2.868160149547D+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 0.021631319 0.001119247 -0.001947743 2 1 -0.001966048 0.014824537 0.000283337 3 1 -0.001968682 -0.007656638 -0.012701344 4 1 -0.000671785 -0.007192406 0.012450851 5 6 -0.004326692 -0.010213551 -0.012565642 6 1 -0.007151294 -0.009202006 0.009133661 7 1 0.013089696 -0.001351293 -0.004231156 8 1 -0.006725339 0.013066930 -0.003247365 9 6 -0.004330239 0.016009541 0.002564723 10 1 -0.006731129 -0.003722137 -0.012936411 11 1 0.013104175 0.004346669 -0.000941778 12 1 -0.007139235 -0.003315201 0.012535841 13 7 -0.003483676 -0.013939408 0.024145380 14 6 0.039128458 0.009740966 -0.016727742 15 1 -0.011648688 0.015262662 0.003852602 16 1 -0.011607544 -0.011006057 -0.011297101 17 8 -0.020054944 -0.010387927 0.017908621 18 1 0.000851648 0.003616070 -0.006278735 ------------------------------------------------------------------- Cartesian Forces: Max 0.039128458 RMS 0.011635220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019204740 RMS 0.007352244 Search for a local minimum. Step number 1 out of a maximum of 97 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 0.00766 0.01295 Eigenvalues --- 0.04734 0.04897 0.04897 0.05433 0.05715 Eigenvalues --- 0.05715 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.06142 0.11248 0.13719 0.14443 0.14443 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22074 0.28519 0.28519 0.28519 0.35740 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40989 0.55473 RFO step: Lambda=-1.53620823D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04416250 RMS(Int)= 0.00113869 Iteration 2 RMS(Cart)= 0.00105643 RMS(Int)= 0.00068375 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00068375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01463 0.00000 0.03774 0.03774 2.05975 R2 2.02201 0.01464 0.00000 0.03775 0.03775 2.05976 R3 2.02201 0.01378 0.00000 0.03555 0.03555 2.05756 R4 2.91018 -0.01702 0.00000 -0.05665 -0.05665 2.85353 R5 2.02201 0.01418 0.00000 0.03658 0.03658 2.05858 R6 2.02201 0.01309 0.00000 0.03377 0.03377 2.05577 R7 2.02201 0.01456 0.00000 0.03756 0.03756 2.05957 R8 2.91018 -0.01424 0.00000 -0.04739 -0.04739 2.86279 R9 2.02201 0.01456 0.00000 0.03756 0.03756 2.05957 R10 2.02201 0.01310 0.00000 0.03380 0.03380 2.05581 R11 2.02201 0.01418 0.00000 0.03657 0.03657 2.05858 R12 2.91018 -0.01426 0.00000 -0.04743 -0.04743 2.86275 R13 2.77790 0.01254 0.00000 0.03363 0.03363 2.81153 R14 2.02201 0.01828 0.00000 0.04715 0.04715 2.06916 R15 2.02201 0.01828 0.00000 0.04714 0.04714 2.06915 R16 2.70231 -0.01920 0.00000 -0.04516 -0.04516 2.65715 R17 1.81414 0.00711 0.00000 0.01248 0.01248 1.82662 A1 1.91063 0.00326 0.00000 0.02144 0.02136 1.93199 A2 1.91063 0.00360 0.00000 0.01907 0.01877 1.92941 A3 1.91063 -0.00282 0.00000 -0.01534 -0.01552 1.89511 A4 1.91063 0.00359 0.00000 0.01906 0.01876 1.92939 A5 1.91063 -0.00281 0.00000 -0.01534 -0.01552 1.89512 A6 1.91063 -0.00482 0.00000 -0.02890 -0.02919 1.88144 A7 1.91063 0.00474 0.00000 0.02951 0.02925 1.93988 A8 1.91063 0.00389 0.00000 0.02131 0.02098 1.93161 A9 1.91063 -0.00424 0.00000 -0.02339 -0.02367 1.88696 A10 1.91063 0.00388 0.00000 0.02053 0.02016 1.93079 A11 1.91063 -0.00446 0.00000 -0.02502 -0.02532 1.88531 A12 1.91063 -0.00381 0.00000 -0.02295 -0.02328 1.88735 A13 1.91063 0.00389 0.00000 0.02057 0.02020 1.93083 A14 1.91063 0.00388 0.00000 0.02130 0.02097 1.93161 A15 1.91063 -0.00381 0.00000 -0.02294 -0.02327 1.88736 A16 1.91063 0.00473 0.00000 0.02946 0.02920 1.93983 A17 1.91063 -0.00448 0.00000 -0.02511 -0.02541 1.88522 A18 1.91063 -0.00423 0.00000 -0.02329 -0.02357 1.88706 A19 1.91063 0.00046 0.00000 0.00078 0.00079 1.91143 A20 1.91063 0.00047 0.00000 0.00083 0.00084 1.91148 A21 1.91063 -0.00153 0.00000 -0.01123 -0.01122 1.89941 A22 1.91063 -0.00119 0.00000 -0.00588 -0.00592 1.90472 A23 1.91063 0.00091 0.00000 0.00780 0.00780 1.91843 A24 1.91063 0.00089 0.00000 0.00770 0.00771 1.91834 A25 1.91063 -0.00115 0.00000 -0.02699 -0.02630 1.88433 A26 1.91063 -0.00116 0.00000 -0.02707 -0.02639 1.88425 A27 1.91063 -0.01896 0.00000 -0.08309 -0.08316 1.82748 A28 1.91063 0.00048 0.00000 0.01668 0.01417 1.92480 A29 1.91063 0.01040 0.00000 0.06032 0.05780 1.96844 A30 1.91063 0.01039 0.00000 0.06016 0.05763 1.96826 A31 1.91114 -0.00293 0.00000 -0.01673 -0.01673 1.89441 D1 1.04718 0.00018 0.00000 -0.00068 -0.00061 1.04657 D2 3.14157 -0.00072 0.00000 -0.00690 -0.00685 3.13472 D3 -1.04722 -0.00028 0.00000 -0.00383 -0.00377 -1.05099 D4 3.14157 0.00072 0.00000 0.00680 0.00675 -3.13486 D5 -1.04722 -0.00017 0.00000 0.00058 0.00051 -1.04671 D6 1.04718 0.00027 0.00000 0.00365 0.00358 1.05076 D7 -1.04722 0.00045 0.00000 0.00305 0.00306 -1.04416 D8 1.04718 -0.00045 0.00000 -0.00317 -0.00318 1.04400 D9 3.14157 0.00000 0.00000 -0.00010 -0.00010 3.14147 D10 1.04719 0.00028 0.00000 0.00540 0.00542 1.05261 D11 -1.04720 0.00016 0.00000 0.00750 0.00751 -1.03969 D12 3.14159 -0.00076 0.00000 -0.00311 -0.00308 3.13851 D13 3.14159 0.00076 0.00000 0.01190 0.01187 -3.12972 D14 1.04719 0.00063 0.00000 0.01401 0.01396 1.06116 D15 -1.04720 -0.00028 0.00000 0.00340 0.00338 -1.04383 D16 -1.04720 0.00045 0.00000 0.00767 0.00769 -1.03952 D17 3.14159 0.00033 0.00000 0.00978 0.00978 -3.13182 D18 1.04719 -0.00059 0.00000 -0.00083 -0.00081 1.04638 D19 1.04719 -0.00045 0.00000 -0.00778 -0.00779 1.03940 D20 3.14159 -0.00033 0.00000 -0.00992 -0.00992 3.13167 D21 -1.04720 0.00059 0.00000 0.00075 0.00073 -1.04647 D22 3.14159 -0.00076 0.00000 -0.01201 -0.01198 3.12961 D23 -1.04720 -0.00064 0.00000 -0.01414 -0.01410 -1.06130 D24 1.04720 0.00029 0.00000 -0.00348 -0.00345 1.04374 D25 -1.04720 -0.00029 0.00000 -0.00556 -0.00558 -1.05278 D26 1.04719 -0.00017 0.00000 -0.00770 -0.00770 1.03949 D27 3.14159 0.00075 0.00000 0.00297 0.00295 -3.13865 D28 1.04526 -0.00041 0.00000 -0.00592 -0.00638 1.03888 D29 -1.04914 0.00042 0.00000 0.00676 0.00722 -1.04192 D30 3.13965 0.00002 0.00000 0.00055 0.00054 3.14020 D31 -1.04914 -0.00058 0.00000 -0.00477 -0.00520 -1.05434 D32 3.13965 0.00024 0.00000 0.00791 0.00839 -3.13514 D33 1.04526 -0.00016 0.00000 0.00169 0.00172 1.04698 D34 3.13965 -0.00023 0.00000 -0.00706 -0.00755 3.13211 D35 1.04526 0.00060 0.00000 0.00562 0.00605 1.05130 D36 -1.04914 0.00020 0.00000 -0.00060 -0.00063 -1.04977 D37 3.14151 -0.00001 0.00000 -0.00015 -0.00014 3.14136 D38 -1.04728 -0.00666 0.00000 -0.04715 -0.05014 -1.09742 D39 1.04711 0.00666 0.00000 0.04706 0.05004 1.09716 Item Value Threshold Converged? Maximum Force 0.019205 0.000450 NO RMS Force 0.007352 0.000300 NO Maximum Displacement 0.142333 0.001800 NO RMS Displacement 0.044389 0.001200 NO Predicted change in Energy=-8.177008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934860 0.818996 0.001142 2 1 0 -2.283022 1.851858 0.005507 3 1 0 -2.282938 0.298943 -0.891292 4 1 0 -2.266088 0.300275 0.899323 5 6 0 0.082310 1.530666 1.237342 6 1 0 -0.286313 0.993960 2.110702 7 1 0 1.169701 1.528085 1.205191 8 1 0 -0.299780 2.551275 1.223337 9 6 0 0.082500 -0.607196 0.002916 10 1 0 -0.299568 -1.105401 -0.887952 11 1 0 1.169902 -0.577816 -0.010983 12 1 0 -0.285910 -1.095350 0.904399 13 7 0 -0.424837 0.820221 -0.000826 14 6 0 0.053159 1.524694 -1.220982 15 1 0 -0.338651 2.546841 -1.196109 16 1 0 -0.336017 0.990148 -2.093744 17 8 0 1.455777 1.476948 -1.134343 18 1 0 1.826849 1.923125 -1.907359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089973 0.000000 3 H 1.089979 1.793264 0.000000 4 H 1.088812 1.790699 1.790695 0.000000 5 C 2.470554 2.686146 3.412129 2.672656 0.000000 6 H 2.683013 3.025670 3.671720 2.422425 1.089355 7 H 3.404532 3.669518 4.222173 3.661381 1.087869 8 H 2.677319 2.430132 3.671182 3.006385 1.089877 9 C 2.470580 3.412132 2.686260 2.672622 2.468656 10 H 2.677306 3.671204 2.430216 3.006240 3.407573 11 H 3.404523 4.222117 3.669572 3.661383 2.680834 12 H 2.683212 3.671852 3.026000 2.422581 2.672527 13 N 1.510024 2.125363 2.125370 2.114430 1.514923 14 C 2.437994 2.658769 2.658667 3.372506 2.458504 15 H 2.639459 2.389029 2.987677 3.626694 2.670487 16 H 2.640859 2.990021 2.390430 3.627608 3.400484 17 O 3.635745 3.926631 3.927437 4.401435 2.741201 18 H 4.360268 4.533782 4.534392 5.221421 3.617539 6 7 8 9 10 6 H 0.000000 7 H 1.795888 0.000000 8 H 1.792436 1.790704 0.000000 9 C 2.672542 2.680839 3.407566 0.000000 10 H 3.660521 3.670865 4.222419 1.089876 0.000000 11 H 3.015392 2.431851 3.670793 1.087888 1.790744 12 H 2.412547 3.015243 3.660572 1.089353 1.792430 13 N 2.123187 2.120873 2.123856 1.514900 2.123841 14 C 3.390728 2.670767 2.674534 2.458402 2.674458 15 H 3.653652 3.013176 2.419763 3.400438 3.665428 16 H 4.204741 3.665997 3.666259 2.668829 2.417972 17 O 3.714629 2.357515 3.129667 2.742791 3.132167 18 H 4.633963 3.205600 3.836455 3.618623 3.838335 11 12 13 14 15 11 H 0.000000 12 H 1.795871 0.000000 13 N 2.120803 2.123239 0.000000 14 C 2.670536 3.390699 1.487798 0.000000 15 H 3.666571 4.204815 2.101749 1.094951 0.000000 16 H 3.010681 3.652488 2.101682 1.094948 1.796956 17 O 2.359178 3.715731 2.291911 1.406102 2.090085 18 H 3.206639 4.634752 3.149819 1.943152 2.363110 16 17 18 16 H 0.000000 17 O 2.089964 0.000000 18 H 2.362875 0.966604 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 1.596236 0.890023 -0.002939 2 1 0 1.575649 1.507329 -0.901020 3 1 0 1.576892 1.511583 0.892238 4 1 0 2.474085 0.245902 -0.002012 5 6 0 0.384063 -0.877151 -1.232318 6 1 0 1.284828 -1.489104 -1.203497 7 1 0 -0.511031 -1.495088 -1.211867 8 1 0 0.385181 -0.231936 -2.110684 9 6 0 0.385804 -0.871462 1.236331 10 1 0 0.388308 -0.222222 2.111722 11 1 0 -0.509431 -1.489351 1.219976 12 1 0 1.286398 -1.483734 1.209044 13 7 0 0.373550 0.003907 0.000005 14 6 0 -0.841600 0.862366 -0.001029 15 1 0 -0.813291 1.486639 -0.900140 16 1 0 -0.813422 1.488460 0.896815 17 8 0 -1.917893 -0.042463 -0.000053 18 1 0 -2.742894 0.461219 -0.000455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5993700 2.7730036 2.7660342 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 287.0939565165 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.53D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707397 -0.706816 0.000375 0.000203 Ang= -89.95 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.392225847 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0094 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 0.003800029 0.000119483 -0.000223531 2 1 -0.001372100 -0.000252878 0.000209209 3 1 -0.001371405 -0.000052769 0.000321144 4 1 -0.001951686 0.000150559 -0.000264935 5 6 0.000247115 -0.000707565 -0.001802608 6 1 -0.000022790 0.000560372 0.000364879 7 1 -0.000524665 0.000890966 0.001008308 8 1 0.000285897 0.000455929 0.001230691 9 6 0.000267312 0.001924625 -0.000285933 10 1 0.000284499 -0.001295701 0.000223398 11 1 -0.000523321 -0.001317861 -0.000271394 12 1 -0.000019827 -0.000595270 -0.000300711 13 7 -0.008123784 -0.006113109 0.010584846 14 6 0.017920207 0.002888623 -0.004976886 15 1 -0.001745696 0.000644528 0.000314655 16 1 -0.001768560 -0.000582272 -0.000405001 17 8 -0.008410030 0.003083185 -0.005382487 18 1 0.003028804 0.000199156 -0.000343643 ------------------------------------------------------------------- Cartesian Forces: Max 0.017920207 RMS 0.003687092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014702799 RMS 0.002268066 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.39D-03 DEPred=-8.18D-03 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 5.0454D-01 7.2955D-01 Trust test= 9.04D-01 RLast= 2.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00766 0.01295 Eigenvalues --- 0.04759 0.04822 0.04935 0.05882 0.05957 Eigenvalues --- 0.05962 0.05974 0.05980 0.05982 0.06024 Eigenvalues --- 0.06464 0.10398 0.13292 0.14351 0.14528 Eigenvalues --- 0.15829 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16961 Eigenvalues --- 0.24192 0.28418 0.28519 0.28648 0.31411 Eigenvalues --- 0.37208 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.40346 0.42342 0.55376 RFO step: Lambda=-1.62408045D-03 EMin= 2.29999988D-03 Quartic linear search produced a step of -0.04126. Iteration 1 RMS(Cart)= 0.02202393 RMS(Int)= 0.00023772 Iteration 2 RMS(Cart)= 0.00026304 RMS(Int)= 0.00011031 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05975 0.00020 -0.00156 0.00611 0.00456 2.06431 R2 2.05976 0.00020 -0.00156 0.00612 0.00456 2.06432 R3 2.05756 0.00030 -0.00147 0.00606 0.00459 2.06215 R4 2.85353 0.00090 0.00234 -0.00545 -0.00311 2.85042 R5 2.05858 0.00002 -0.00151 0.00549 0.00398 2.06256 R6 2.05577 -0.00056 -0.00139 0.00359 0.00219 2.05797 R7 2.05957 0.00031 -0.00155 0.00637 0.00482 2.06439 R8 2.86279 0.00121 0.00196 -0.00301 -0.00105 2.86174 R9 2.05957 0.00031 -0.00155 0.00637 0.00482 2.06439 R10 2.05581 -0.00056 -0.00139 0.00360 0.00220 2.05801 R11 2.05858 0.00002 -0.00151 0.00549 0.00398 2.06256 R12 2.86275 0.00121 0.00196 -0.00302 -0.00106 2.86169 R13 2.81153 0.01470 -0.00139 0.04424 0.04285 2.85438 R14 2.06916 0.00123 -0.00195 0.01016 0.00822 2.07737 R15 2.06915 0.00124 -0.00195 0.01017 0.00822 2.07737 R16 2.65715 -0.00583 0.00186 -0.02028 -0.01842 2.63873 R17 1.82662 0.00153 -0.00051 0.00448 0.00397 1.83058 A1 1.93199 -0.00132 -0.00088 -0.00453 -0.00543 1.92656 A2 1.92941 -0.00176 -0.00077 -0.00773 -0.00853 1.92087 A3 1.89511 0.00137 0.00064 0.00580 0.00641 1.90152 A4 1.92939 -0.00176 -0.00077 -0.00774 -0.00854 1.92085 A5 1.89512 0.00137 0.00064 0.00578 0.00640 1.90151 A6 1.88144 0.00233 0.00120 0.00932 0.01050 1.89194 A7 1.93988 -0.00079 -0.00121 0.00077 -0.00043 1.93945 A8 1.93161 -0.00113 -0.00087 -0.00590 -0.00675 1.92487 A9 1.88696 0.00027 0.00098 -0.00257 -0.00158 1.88538 A10 1.93079 -0.00133 -0.00083 -0.00367 -0.00452 1.92627 A11 1.88531 0.00167 0.00104 0.00716 0.00820 1.89351 A12 1.88735 0.00148 0.00096 0.00471 0.00567 1.89302 A13 1.93083 -0.00133 -0.00083 -0.00367 -0.00452 1.92631 A14 1.93161 -0.00113 -0.00087 -0.00590 -0.00675 1.92486 A15 1.88736 0.00148 0.00096 0.00473 0.00569 1.89305 A16 1.93983 -0.00079 -0.00120 0.00076 -0.00043 1.93940 A17 1.88522 0.00167 0.00105 0.00713 0.00818 1.89340 A18 1.88706 0.00027 0.00097 -0.00256 -0.00157 1.88549 A19 1.91143 -0.00020 -0.00003 -0.00312 -0.00314 1.90828 A20 1.91148 -0.00019 -0.00003 -0.00309 -0.00312 1.90836 A21 1.89941 -0.00022 0.00046 -0.00690 -0.00643 1.89297 A22 1.90472 0.00037 0.00024 0.00513 0.00535 1.91007 A23 1.91843 0.00012 -0.00032 0.00400 0.00365 1.92208 A24 1.91834 0.00011 -0.00032 0.00391 0.00356 1.92189 A25 1.88433 -0.00322 0.00109 -0.02132 -0.02057 1.86377 A26 1.88425 -0.00322 0.00109 -0.02133 -0.02057 1.86367 A27 1.82748 0.00937 0.00343 0.03182 0.03527 1.86275 A28 1.92480 0.00079 -0.00058 -0.00894 -0.00991 1.91489 A29 1.96844 -0.00177 -0.00239 0.00929 0.00718 1.97561 A30 1.96826 -0.00177 -0.00238 0.00927 0.00717 1.97543 A31 1.89441 0.00483 0.00069 0.02611 0.02680 1.92121 D1 1.04657 -0.00011 0.00003 -0.00218 -0.00215 1.04442 D2 3.13472 0.00010 0.00028 0.00030 0.00058 3.13531 D3 -1.05099 -0.00001 0.00016 -0.00099 -0.00083 -1.05182 D4 -3.13486 -0.00010 -0.00028 -0.00085 -0.00112 -3.13599 D5 -1.04671 0.00011 -0.00002 0.00164 0.00161 -1.04510 D6 1.05076 0.00000 -0.00015 0.00035 0.00020 1.05096 D7 -1.04416 -0.00011 -0.00013 -0.00152 -0.00164 -1.04580 D8 1.04400 0.00011 0.00013 0.00096 0.00109 1.04509 D9 3.14147 0.00000 0.00000 -0.00033 -0.00032 3.14115 D10 1.05261 -0.00007 -0.00022 0.01079 0.01056 1.06317 D11 -1.03969 0.00006 -0.00031 0.01333 0.01303 -1.02667 D12 3.13851 -0.00038 0.00013 0.00284 0.00296 3.14147 D13 -3.12972 0.00010 -0.00049 0.01433 0.01383 -3.11589 D14 1.06116 0.00022 -0.00058 0.01687 0.01629 1.07745 D15 -1.04383 -0.00022 -0.00014 0.00638 0.00623 -1.03760 D16 -1.03952 0.00028 -0.00032 0.01663 0.01632 -1.02319 D17 -3.13182 0.00041 -0.00040 0.01917 0.01879 -3.11303 D18 1.04638 -0.00003 0.00003 0.00868 0.00872 1.05510 D19 1.03940 -0.00029 0.00032 -0.01725 -0.01694 1.02246 D20 3.13167 -0.00042 0.00041 -0.01981 -0.01942 3.11225 D21 -1.04647 0.00003 -0.00003 -0.00927 -0.00930 -1.05577 D22 3.12961 -0.00010 0.00049 -0.01495 -0.01445 3.11516 D23 -1.06130 -0.00023 0.00058 -0.01751 -0.01693 -1.07823 D24 1.04374 0.00022 0.00014 -0.00697 -0.00681 1.03693 D25 -1.05278 0.00006 0.00023 -0.01143 -0.01120 -1.06398 D26 1.03949 -0.00007 0.00032 -0.01399 -0.01368 1.02582 D27 -3.13865 0.00038 -0.00012 -0.00344 -0.00355 3.14098 D28 1.03888 -0.00130 0.00026 -0.01602 -0.01551 1.02337 D29 -1.04192 0.00132 -0.00030 0.01817 0.01764 -1.02428 D30 3.14020 0.00001 -0.00002 0.00109 0.00107 3.14127 D31 -1.05434 -0.00100 0.00021 -0.01037 -0.00991 -1.06425 D32 -3.13514 0.00162 -0.00035 0.02382 0.02324 -3.11190 D33 1.04698 0.00031 -0.00007 0.00674 0.00667 1.05365 D34 3.13211 -0.00160 0.00031 -0.02168 -0.02114 3.11097 D35 1.05130 0.00102 -0.00025 0.01250 0.01201 1.06332 D36 -1.04977 -0.00029 0.00003 -0.00458 -0.00455 -1.05432 D37 3.14136 0.00000 0.00001 -0.00015 -0.00014 3.14122 D38 -1.09742 0.00091 0.00207 -0.00166 0.00071 -1.09671 D39 1.09716 -0.00091 -0.00206 0.00140 -0.00097 1.09619 Item Value Threshold Converged? Maximum Force 0.014703 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.096968 0.001800 NO RMS Displacement 0.021920 0.001200 NO Predicted change in Energy=-8.313155D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925297 0.821030 -0.002701 2 1 0 -2.276010 1.855582 -0.000467 3 1 0 -2.275592 0.302452 -0.898072 4 1 0 -2.278243 0.304265 0.891273 5 6 0 0.078284 1.525366 1.250613 6 1 0 -0.294378 0.982551 2.121110 7 1 0 1.167090 1.536154 1.231396 8 1 0 -0.312210 2.545602 1.244717 9 6 0 0.078942 -0.615692 0.014165 10 1 0 -0.311716 -1.120955 -0.872115 11 1 0 1.167756 -0.603820 -0.005296 12 1 0 -0.292959 -1.098364 0.919706 13 7 0 -0.416969 0.815132 0.008196 14 6 0 0.073046 1.529623 -1.229108 15 1 0 -0.342334 2.546811 -1.193796 16 1 0 -0.341197 0.989659 -2.092414 17 8 0 1.468371 1.503443 -1.182265 18 1 0 1.835631 1.951434 -1.958673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092384 0.000000 3 H 1.092392 1.793853 0.000000 4 H 1.091240 1.789355 1.789348 0.000000 5 C 2.466012 2.686437 3.413663 2.678326 0.000000 6 H 2.682640 3.031524 3.674670 2.430698 1.091462 7 H 3.405474 3.670758 4.231869 3.674719 1.089030 8 H 2.670627 2.425514 3.671258 3.002299 1.092429 9 C 2.466055 3.413680 2.686819 2.678052 2.472434 10 H 2.670362 3.671239 2.425608 3.001336 3.414833 11 H 3.405464 4.231809 3.670835 3.674693 2.701423 12 H 2.683176 3.674916 3.032728 2.430953 2.670446 13 N 1.508379 2.130410 2.130409 2.122534 1.514367 14 C 2.449399 2.670932 2.670513 3.395008 2.479729 15 H 2.627319 2.375066 2.976926 3.622744 2.682425 16 H 2.627681 2.978182 2.374993 3.622747 3.411564 17 O 3.657054 3.942212 3.942132 4.446876 2.802091 18 H 4.387279 4.555146 4.554797 5.268711 3.683655 6 7 8 9 10 6 H 0.000000 7 H 1.798320 0.000000 8 H 1.792069 1.790948 0.000000 9 C 2.670761 2.701140 3.414826 0.000000 10 H 3.658474 3.697547 4.233748 1.092427 0.000000 11 H 3.029193 2.471618 3.697525 1.089053 1.790990 12 H 2.402828 3.028132 3.658482 1.091461 1.792062 13 N 2.123079 2.127283 2.129433 1.514339 2.129427 14 C 3.414417 2.692778 2.701933 2.479544 2.702046 15 H 3.665762 3.030074 2.438700 3.411462 3.681973 16 H 4.213789 3.690704 3.682151 2.681668 2.438174 17 O 3.780330 2.432611 3.185405 2.802266 3.186278 18 H 4.703222 3.285718 3.902302 3.683501 3.902728 11 12 13 14 15 11 H 0.000000 12 H 1.798303 0.000000 13 N 2.127196 2.123134 0.000000 14 C 2.692152 3.414334 1.510474 0.000000 15 H 3.690444 4.213862 2.109281 1.099299 0.000000 16 H 3.028560 3.665383 2.109208 1.099298 1.797842 17 O 2.432320 3.780208 2.333554 1.396356 2.089832 18 H 3.284975 4.702896 3.199056 1.953687 2.383912 16 17 18 16 H 0.000000 17 O 2.089709 0.000000 18 H 2.383585 0.968703 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 1.567026 0.931404 -0.002804 2 1 0 1.529797 1.550938 -0.901746 3 1 0 1.529479 1.556752 0.892098 4 1 0 2.477093 0.329259 -0.000681 5 6 0 0.427857 -0.876513 -1.233636 6 1 0 1.349084 -1.460730 -1.197271 7 1 0 -0.447804 -1.523967 -1.231163 8 1 0 0.422206 -0.232730 -2.116196 9 6 0 0.427852 -0.869195 1.238788 10 1 0 0.423006 -0.220211 2.117533 11 1 0 -0.448276 -1.516059 1.240442 12 1 0 1.348627 -1.454307 1.205548 13 7 0 0.380174 0.000502 0.000008 14 6 0 -0.880382 0.832683 -0.002289 15 1 0 -0.843609 1.462143 -0.902781 16 1 0 -0.843801 1.466632 0.895055 17 8 0 -1.952546 -0.061895 -0.000027 18 1 0 -2.790772 0.423657 -0.001039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5720629 2.7231095 2.7137483 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.6589355544 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000341 0.000182 -0.012653 Ang= 1.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.393017141 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0097 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 0.000066882 0.000591017 -0.001036885 2 1 -0.000110559 -0.001439899 0.000048515 3 1 -0.000110688 0.000677488 0.001274995 4 1 -0.000040100 0.000613368 -0.001060262 5 6 0.000199436 0.000285487 -0.000925374 6 1 0.000854645 0.001024283 -0.000613647 7 1 -0.000835685 0.000167708 0.000259359 8 1 0.000681985 -0.001171995 0.000404863 9 6 0.000220807 0.000647038 -0.000694939 10 1 0.000682862 0.000236177 0.001215604 11 1 -0.000849245 -0.000315780 -0.000015895 12 1 0.000847018 0.000023821 -0.001193187 13 7 -0.001704668 -0.002224386 0.003854276 14 6 0.006188245 0.002921039 -0.005083761 15 1 -0.000020952 -0.001344095 0.000350035 16 1 -0.000038723 0.000381658 0.001337372 17 8 -0.005542192 -0.000521248 0.000922843 18 1 -0.000489065 -0.000551683 0.000956086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006188245 RMS 0.001674988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005943970 RMS 0.001018267 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.91D-04 DEPred=-8.31D-04 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 8.4853D-01 3.1861D-01 Trust test= 9.52D-01 RLast= 1.06D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00766 0.01295 Eigenvalues --- 0.04684 0.04918 0.04998 0.05803 0.05824 Eigenvalues --- 0.05883 0.05902 0.05903 0.05951 0.05970 Eigenvalues --- 0.06625 0.09311 0.13437 0.14345 0.14550 Eigenvalues --- 0.15646 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16116 0.16439 Eigenvalues --- 0.25135 0.27532 0.28519 0.28554 0.32707 Eigenvalues --- 0.37209 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37266 Eigenvalues --- 0.41019 0.45425 0.56041 RFO step: Lambda=-3.98530971D-04 EMin= 2.28828278D-03 Quartic linear search produced a step of -0.01870. Iteration 1 RMS(Cart)= 0.01278026 RMS(Int)= 0.00011039 Iteration 2 RMS(Cart)= 0.00011417 RMS(Int)= 0.00003127 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06431 -0.00133 -0.00009 -0.00155 -0.00163 2.06267 R2 2.06432 -0.00133 -0.00009 -0.00156 -0.00164 2.06268 R3 2.06215 -0.00115 -0.00009 -0.00110 -0.00118 2.06096 R4 2.85042 0.00020 0.00006 -0.00121 -0.00115 2.84927 R5 2.06256 -0.00129 -0.00007 -0.00163 -0.00171 2.06086 R6 2.05797 -0.00084 -0.00004 -0.00099 -0.00103 2.05694 R7 2.06439 -0.00134 -0.00009 -0.00151 -0.00160 2.06279 R8 2.86174 -0.00028 0.00002 -0.00213 -0.00211 2.85963 R9 2.06439 -0.00134 -0.00009 -0.00151 -0.00160 2.06279 R10 2.05801 -0.00085 -0.00004 -0.00102 -0.00106 2.05695 R11 2.06256 -0.00129 -0.00007 -0.00163 -0.00170 2.06086 R12 2.86169 -0.00027 0.00002 -0.00209 -0.00207 2.85962 R13 2.85438 0.00169 -0.00080 0.01735 0.01655 2.87093 R14 2.07737 -0.00122 -0.00015 -0.00007 -0.00023 2.07715 R15 2.07737 -0.00122 -0.00015 -0.00007 -0.00022 2.07715 R16 2.63873 -0.00594 0.00034 -0.02034 -0.02000 2.61873 R17 1.83058 -0.00121 -0.00007 -0.00080 -0.00088 1.82971 A1 1.92656 -0.00056 0.00010 -0.00399 -0.00391 1.92266 A2 1.92087 -0.00053 0.00016 -0.00564 -0.00549 1.91538 A3 1.90152 0.00064 -0.00012 0.00561 0.00547 1.90699 A4 1.92085 -0.00053 0.00016 -0.00564 -0.00549 1.91536 A5 1.90151 0.00064 -0.00012 0.00561 0.00547 1.90699 A6 1.89194 0.00038 -0.00020 0.00446 0.00425 1.89620 A7 1.93945 -0.00054 0.00001 -0.00310 -0.00310 1.93636 A8 1.92487 -0.00055 0.00013 -0.00405 -0.00394 1.92093 A9 1.88538 0.00090 0.00003 0.00502 0.00503 1.89041 A10 1.92627 -0.00040 0.00008 -0.00406 -0.00397 1.92230 A11 1.89351 0.00017 -0.00015 0.00246 0.00230 1.89581 A12 1.89302 0.00048 -0.00011 0.00424 0.00413 1.89715 A13 1.92631 -0.00040 0.00008 -0.00406 -0.00398 1.92233 A14 1.92486 -0.00055 0.00013 -0.00406 -0.00395 1.92091 A15 1.89305 0.00048 -0.00011 0.00423 0.00412 1.89716 A16 1.93940 -0.00053 0.00001 -0.00307 -0.00307 1.93632 A17 1.89340 0.00018 -0.00015 0.00255 0.00239 1.89578 A18 1.88549 0.00089 0.00003 0.00494 0.00496 1.89045 A19 1.90828 0.00039 0.00006 0.00821 0.00823 1.91652 A20 1.90836 0.00037 0.00006 0.00817 0.00819 1.91655 A21 1.89297 0.00018 0.00012 -0.00041 -0.00024 1.89273 A22 1.91007 0.00015 -0.00010 0.00220 0.00197 1.91204 A23 1.92208 -0.00055 -0.00007 -0.00905 -0.00913 1.91295 A24 1.92189 -0.00053 -0.00007 -0.00889 -0.00896 1.91293 A25 1.86377 0.00046 0.00038 -0.00777 -0.00736 1.85640 A26 1.86367 0.00047 0.00038 -0.00766 -0.00725 1.85642 A27 1.86275 -0.00400 -0.00066 -0.01103 -0.01169 1.85106 A28 1.91489 -0.00018 0.00019 0.00113 0.00120 1.91608 A29 1.97561 0.00151 -0.00013 0.01115 0.01092 1.98653 A30 1.97543 0.00152 -0.00013 0.01137 0.01115 1.98658 A31 1.92121 -0.00006 -0.00050 0.00683 0.00632 1.92754 D1 1.04442 -0.00037 0.00004 -0.00720 -0.00718 1.03724 D2 3.13531 0.00027 -0.00001 0.00539 0.00539 3.14070 D3 -1.05182 -0.00004 0.00002 -0.00081 -0.00080 -1.05262 D4 -3.13599 -0.00028 0.00002 -0.00532 -0.00531 -3.14129 D5 -1.04510 0.00036 -0.00003 0.00728 0.00726 -1.03783 D6 1.05096 0.00005 0.00000 0.00107 0.00107 1.05203 D7 -1.04580 -0.00032 0.00003 -0.00626 -0.00624 -1.05204 D8 1.04509 0.00032 -0.00002 0.00634 0.00633 1.05142 D9 3.14115 0.00001 0.00001 0.00013 0.00014 3.14128 D10 1.06317 0.00031 -0.00020 0.02070 0.02052 1.08369 D11 -1.02667 -0.00048 -0.00024 0.00441 0.00416 -1.02250 D12 3.14147 0.00043 -0.00006 0.01976 0.01970 -3.12201 D13 -3.11589 0.00028 -0.00026 0.02131 0.02106 -3.09483 D14 1.07745 -0.00050 -0.00030 0.00502 0.00471 1.08216 D15 -1.03760 0.00040 -0.00012 0.02037 0.02025 -1.01735 D16 -1.02319 0.00018 -0.00031 0.02031 0.02001 -1.00318 D17 -3.11303 -0.00060 -0.00035 0.00402 0.00366 -3.10938 D18 1.05510 0.00030 -0.00016 0.01936 0.01919 1.07430 D19 1.02246 -0.00018 0.00032 -0.02010 -0.01979 1.00267 D20 3.11225 0.00061 0.00036 -0.00378 -0.00341 3.10884 D21 -1.05577 -0.00031 0.00017 -0.01923 -0.01905 -1.07482 D22 3.11516 -0.00028 0.00027 -0.02107 -0.02081 3.09435 D23 -1.07823 0.00051 0.00032 -0.00476 -0.00443 -1.08267 D24 1.03693 -0.00041 0.00013 -0.02021 -0.02008 1.01685 D25 -1.06398 -0.00030 0.00021 -0.02043 -0.02023 -1.08421 D26 1.02582 0.00049 0.00026 -0.00412 -0.00386 1.02196 D27 3.14098 -0.00043 0.00007 -0.01957 -0.01950 3.12148 D28 1.02337 0.00013 0.00029 -0.00277 -0.00249 1.02088 D29 -1.02428 -0.00012 -0.00033 0.00357 0.00325 -1.02103 D30 3.14127 0.00000 -0.00002 0.00024 0.00022 3.14148 D31 -1.06425 -0.00013 0.00019 -0.00716 -0.00696 -1.07121 D32 -3.11190 -0.00037 -0.00043 -0.00082 -0.00122 -3.11312 D33 1.05365 -0.00026 -0.00012 -0.00415 -0.00426 1.04939 D34 3.11097 0.00038 0.00040 0.00167 0.00204 3.11300 D35 1.06332 0.00013 -0.00022 0.00801 0.00778 1.07110 D36 -1.05432 0.00025 0.00009 0.00468 0.00474 -1.04958 D37 3.14122 0.00000 0.00000 0.00005 0.00006 3.14128 D38 -1.09671 -0.00114 -0.00001 -0.01025 -0.01037 -1.10709 D39 1.09619 0.00113 0.00002 0.01009 0.01022 1.10641 Item Value Threshold Converged? Maximum Force 0.005944 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.045990 0.001800 NO RMS Displacement 0.012763 0.001200 NO Predicted change in Energy=-2.023254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930660 0.822607 -0.005587 2 1 0 -2.284418 1.855209 -0.003944 3 1 0 -2.283949 0.305345 -0.899483 4 1 0 -2.292517 0.307784 0.885175 5 6 0 0.080387 1.527523 1.246791 6 1 0 -0.272652 0.984572 2.124223 7 1 0 1.168165 1.551288 1.215553 8 1 0 -0.317806 2.543881 1.250104 9 6 0 0.081073 -0.613526 0.010492 10 1 0 -0.317065 -1.124837 -0.867915 11 1 0 1.168841 -0.597807 -0.025925 12 1 0 -0.271503 -1.102069 0.919523 13 7 0 -0.423014 0.813291 0.011322 14 6 0 0.076087 1.530922 -1.231242 15 1 0 -0.342993 2.546309 -1.191782 16 1 0 -0.342394 0.988879 -2.091045 17 8 0 1.459804 1.493628 -1.165653 18 1 0 1.846829 1.937277 -1.934336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091520 0.000000 3 H 1.091523 1.789991 0.000000 4 H 1.090615 1.784691 1.784680 0.000000 5 C 2.471774 2.695185 3.419107 2.692434 0.000000 6 H 2.703945 3.055210 3.694518 2.464374 1.090559 7 H 3.409527 3.674217 4.235899 3.692123 1.088486 8 H 2.672236 2.431968 3.673892 3.005459 1.091582 9 C 2.471802 3.419124 2.695497 2.692176 2.472353 10 H 2.672047 3.673908 2.432087 3.004686 3.415400 11 H 3.409530 4.235891 3.674308 3.692045 2.705839 12 H 2.704257 3.694606 3.056065 2.464419 2.673141 13 N 1.507769 2.133226 2.133225 2.124664 1.513250 14 C 2.455804 2.680188 2.679901 3.403758 2.478039 15 H 2.626575 2.378595 2.979038 3.622898 2.676530 16 H 2.626665 2.979593 2.378376 3.622810 3.407350 17 O 3.645720 3.936942 3.936819 4.437571 2.779177 18 H 4.385429 4.560741 4.560422 5.266790 3.661664 6 7 8 9 10 6 H 0.000000 7 H 1.795216 0.000000 8 H 1.788174 1.787329 0.000000 9 C 2.673368 2.705617 3.415401 0.000000 10 H 3.661211 3.702484 4.236212 1.091581 0.000000 11 H 3.033968 2.481910 3.702509 1.088491 1.787351 12 H 2.409434 3.033246 3.661199 1.090560 1.788163 13 N 2.125158 2.127596 2.130867 1.513245 2.130873 14 C 3.417493 2.679525 2.708932 2.478020 2.709175 15 H 3.666041 3.011466 2.442017 3.407323 3.685495 16 H 4.215847 3.678544 3.685365 2.676469 2.442229 17 O 3.752842 2.399692 3.177863 2.779265 3.178406 18 H 4.676724 3.245208 3.897983 3.661536 3.898234 11 12 13 14 15 11 H 0.000000 12 H 1.795200 0.000000 13 N 2.127578 2.125179 0.000000 14 C 2.679251 3.417491 1.519230 0.000000 15 H 3.678360 4.215849 2.111212 1.099179 0.000000 16 H 3.011001 3.666144 2.111227 1.099181 1.798405 17 O 2.399529 3.752736 2.322312 1.385773 2.087797 18 H 3.244742 4.676480 3.193919 1.948075 2.391156 16 17 18 16 H 0.000000 17 O 2.087832 0.000000 18 H 2.390965 0.968239 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 1.577343 0.919896 -0.000014 2 1 0 1.549828 1.543905 -0.895151 3 1 0 1.549552 1.544304 0.894841 4 1 0 2.485445 0.315915 0.000273 5 6 0 0.411355 -0.875102 -1.236186 6 1 0 1.313938 -1.486398 -1.204872 7 1 0 -0.480876 -1.498562 -1.240848 8 1 0 0.425090 -0.231995 -2.118103 9 6 0 0.411382 -0.875152 1.236166 10 1 0 0.425689 -0.232095 2.118109 11 1 0 -0.481118 -1.498237 1.241062 12 1 0 1.313675 -1.486862 1.204562 13 7 0 0.384811 -0.002728 0.000011 14 6 0 -0.877256 0.842995 0.000057 15 1 0 -0.827715 1.473279 -0.899100 16 1 0 -0.827755 1.473155 0.899305 17 8 0 -1.937022 -0.049900 -0.000067 18 1 0 -2.780193 0.426072 0.000240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5678010 2.7371041 2.7274197 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.9723426137 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.001472 0.000003 0.004874 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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=65942971. 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) = -289.393201140 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0097 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 -0.000298665 -0.000053618 0.000084988 2 1 0.000497482 -0.000562636 0.000009684 3 1 0.000497474 0.000272533 0.000493948 4 1 0.000384656 0.000204234 -0.000350113 5 6 -0.000251865 0.000244158 0.000266021 6 1 0.000272459 0.000305358 -0.000380847 7 1 -0.000569252 -0.000259500 0.000005801 8 1 0.000149143 -0.000679988 -0.000124423 9 6 -0.000249560 -0.000356654 -0.000074607 10 1 0.000150078 0.000449192 0.000524122 11 1 -0.000572486 0.000124153 0.000226689 12 1 0.000269216 0.000179347 -0.000455330 13 7 -0.000678005 -0.000329520 0.000570458 14 6 -0.001320997 0.000521978 -0.000895168 15 1 0.000499729 -0.000829752 -0.000152204 16 1 0.000503766 0.000545867 0.000644143 17 8 0.000905894 0.000584346 -0.001015543 18 1 -0.000189070 -0.000359500 0.000622380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001320997 RMS 0.000485459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001084445 RMS 0.000350300 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.84D-04 DEPred=-2.02D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5812D-01 Trust test= 9.09D-01 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00239 0.00766 0.01295 Eigenvalues --- 0.04710 0.05007 0.05100 0.05743 0.05836 Eigenvalues --- 0.05870 0.05879 0.05904 0.05917 0.05921 Eigenvalues --- 0.06636 0.09359 0.13366 0.14355 0.14543 Eigenvalues --- 0.15365 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.16160 0.17048 Eigenvalues --- 0.22665 0.28101 0.28519 0.29098 0.34055 Eigenvalues --- 0.37227 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37263 0.37345 Eigenvalues --- 0.38741 0.46826 0.55805 RFO step: Lambda=-3.25005364D-05 EMin= 2.29999847D-03 Quartic linear search produced a step of -0.07623. Iteration 1 RMS(Cart)= 0.00462018 RMS(Int)= 0.00001561 Iteration 2 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06267 -0.00069 0.00012 -0.00190 -0.00177 2.06090 R2 2.06268 -0.00069 0.00013 -0.00190 -0.00178 2.06090 R3 2.06096 -0.00051 0.00009 -0.00139 -0.00130 2.05966 R4 2.84927 -0.00108 0.00009 -0.00372 -0.00363 2.84564 R5 2.06086 -0.00055 0.00013 -0.00154 -0.00141 2.05944 R6 2.05694 -0.00057 0.00008 -0.00150 -0.00142 2.05552 R7 2.06279 -0.00069 0.00012 -0.00188 -0.00176 2.06103 R8 2.85963 -0.00051 0.00016 -0.00202 -0.00186 2.85777 R9 2.06279 -0.00069 0.00012 -0.00188 -0.00176 2.06103 R10 2.05695 -0.00058 0.00008 -0.00151 -0.00143 2.05552 R11 2.06086 -0.00055 0.00013 -0.00154 -0.00141 2.05945 R12 2.85962 -0.00051 0.00016 -0.00201 -0.00186 2.85776 R13 2.87093 0.00100 -0.00126 0.00447 0.00321 2.87414 R14 2.07715 -0.00096 0.00002 -0.00237 -0.00236 2.07479 R15 2.07715 -0.00096 0.00002 -0.00238 -0.00236 2.07479 R16 2.61873 0.00069 0.00152 -0.00121 0.00031 2.61904 R17 1.82971 -0.00073 0.00007 -0.00135 -0.00128 1.82842 A1 1.92266 0.00031 0.00030 0.00123 0.00153 1.92419 A2 1.91538 0.00026 0.00042 0.00089 0.00131 1.91669 A3 1.90699 -0.00031 -0.00042 -0.00114 -0.00156 1.90543 A4 1.91536 0.00026 0.00042 0.00090 0.00131 1.91667 A5 1.90699 -0.00031 -0.00042 -0.00114 -0.00155 1.90544 A6 1.89620 -0.00021 -0.00032 -0.00078 -0.00111 1.89509 A7 1.93636 -0.00006 0.00024 -0.00115 -0.00091 1.93544 A8 1.92093 0.00004 0.00030 0.00006 0.00036 1.92129 A9 1.89041 0.00020 -0.00038 0.00169 0.00131 1.89172 A10 1.92230 0.00022 0.00030 0.00098 0.00128 1.92357 A11 1.89581 -0.00019 -0.00018 -0.00106 -0.00124 1.89457 A12 1.89715 -0.00021 -0.00031 -0.00051 -0.00082 1.89632 A13 1.92233 0.00022 0.00030 0.00097 0.00127 1.92360 A14 1.92091 0.00004 0.00030 0.00007 0.00037 1.92128 A15 1.89716 -0.00021 -0.00031 -0.00052 -0.00084 1.89632 A16 1.93632 -0.00006 0.00023 -0.00113 -0.00089 1.93543 A17 1.89578 -0.00019 -0.00018 -0.00104 -0.00122 1.89456 A18 1.89045 0.00019 -0.00038 0.00166 0.00128 1.89173 A19 1.91652 -0.00007 -0.00063 -0.00015 -0.00077 1.91574 A20 1.91655 -0.00008 -0.00062 -0.00018 -0.00080 1.91575 A21 1.89273 0.00003 0.00002 0.00034 0.00036 1.89309 A22 1.91204 0.00000 -0.00015 0.00003 -0.00012 1.91193 A23 1.91295 0.00006 0.00070 -0.00004 0.00066 1.91361 A24 1.91293 0.00006 0.00068 0.00000 0.00069 1.91362 A25 1.85640 0.00000 0.00056 -0.00014 0.00042 1.85682 A26 1.85642 0.00000 0.00055 -0.00014 0.00042 1.85684 A27 1.85106 0.00063 0.00089 0.00048 0.00137 1.85243 A28 1.91608 0.00000 -0.00009 -0.00033 -0.00041 1.91567 A29 1.98653 -0.00028 -0.00083 0.00007 -0.00076 1.98577 A30 1.98658 -0.00028 -0.00085 0.00006 -0.00078 1.98580 A31 1.92754 0.00021 -0.00048 0.00171 0.00123 1.92877 D1 1.03724 0.00005 0.00055 0.00025 0.00080 1.03803 D2 3.14070 -0.00004 -0.00041 0.00007 -0.00034 3.14036 D3 -1.05262 0.00001 0.00006 0.00018 0.00024 -1.05238 D4 -3.14129 0.00004 0.00040 0.00036 0.00077 -3.14053 D5 -1.03783 -0.00005 -0.00055 0.00019 -0.00037 -1.03820 D6 1.05203 0.00000 -0.00008 0.00029 0.00021 1.05224 D7 -1.05204 0.00005 0.00048 0.00031 0.00079 -1.05125 D8 1.05142 -0.00005 -0.00048 0.00014 -0.00034 1.05108 D9 3.14128 0.00000 -0.00001 0.00024 0.00023 3.14151 D10 1.08369 -0.00004 -0.00156 -0.00650 -0.00806 1.07563 D11 -1.02250 0.00010 -0.00032 -0.00620 -0.00652 -1.02902 D12 -3.12201 -0.00002 -0.00150 -0.00620 -0.00770 -3.12971 D13 -3.09483 -0.00011 -0.00161 -0.00752 -0.00912 -3.10395 D14 1.08216 0.00003 -0.00036 -0.00722 -0.00758 1.07458 D15 -1.01735 -0.00009 -0.00154 -0.00721 -0.00876 -1.02611 D16 -1.00318 -0.00008 -0.00153 -0.00726 -0.00878 -1.01197 D17 -3.10938 0.00006 -0.00028 -0.00696 -0.00724 -3.11661 D18 1.07430 -0.00006 -0.00146 -0.00695 -0.00842 1.06588 D19 1.00267 0.00008 0.00151 0.00757 0.00908 1.01175 D20 3.10884 -0.00006 0.00026 0.00730 0.00756 3.11640 D21 -1.07482 0.00006 0.00145 0.00726 0.00872 -1.06611 D22 3.09435 0.00011 0.00159 0.00783 0.00941 3.10376 D23 -1.08267 -0.00003 0.00034 0.00755 0.00789 -1.07478 D24 1.01685 0.00009 0.00153 0.00752 0.00905 1.02590 D25 -1.08421 0.00004 0.00154 0.00683 0.00838 -1.07583 D26 1.02196 -0.00010 0.00029 0.00656 0.00685 1.02881 D27 3.12148 0.00002 0.00149 0.00652 0.00801 3.12949 D28 1.02088 0.00000 0.00019 -0.00024 -0.00005 1.02083 D29 -1.02103 0.00000 -0.00025 0.00027 0.00002 -1.02101 D30 3.14148 0.00000 -0.00002 0.00002 0.00000 3.14149 D31 -1.07121 0.00004 0.00053 -0.00024 0.00029 -1.07092 D32 -3.11312 0.00004 0.00009 0.00027 0.00036 -3.11276 D33 1.04939 0.00004 0.00032 0.00002 0.00034 1.04973 D34 3.11300 -0.00004 -0.00016 -0.00025 -0.00040 3.11260 D35 1.07110 -0.00004 -0.00059 0.00026 -0.00033 1.07076 D36 -1.04958 -0.00004 -0.00036 0.00001 -0.00035 -1.04993 D37 3.14128 0.00000 0.00000 -0.00002 -0.00002 3.14126 D38 -1.10709 0.00025 0.00079 0.00016 0.00096 -1.10613 D39 1.10641 -0.00025 -0.00078 -0.00019 -0.00098 1.10543 Item Value Threshold Converged? Maximum Force 0.001084 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.017728 0.001800 NO RMS Displacement 0.004620 0.001200 NO Predicted change in Energy=-1.761552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929089 0.821517 -0.003698 2 1 0 -2.281499 1.853590 -0.001928 3 1 0 -2.281042 0.304043 -0.896851 4 1 0 -2.288440 0.306814 0.887306 5 6 0 0.079411 1.526593 1.246669 6 1 0 -0.278863 0.988819 2.124238 7 1 0 1.166665 1.542538 1.218597 8 1 0 -0.312544 2.544380 1.245288 9 6 0 0.080053 -0.612975 0.011218 10 1 0 -0.311623 -1.120807 -0.870948 11 1 0 1.167302 -0.596134 -0.016544 12 1 0 -0.278052 -1.104298 0.915680 13 7 0 -0.423342 0.813044 0.011746 14 6 0 0.075239 1.531684 -1.232520 15 1 0 -0.343550 2.545849 -1.193243 16 1 0 -0.342934 0.990420 -2.091366 17 8 0 1.459278 1.495845 -1.169466 18 1 0 1.845243 1.939350 -1.937910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090582 0.000000 3 H 1.090584 1.789408 0.000000 4 H 1.089927 1.784181 1.784174 0.000000 5 C 2.468729 2.690691 3.414827 2.687698 0.000000 6 H 2.698027 3.046139 3.688444 2.456325 1.089811 7 H 3.405521 3.671004 4.230328 3.684361 1.087734 8 H 2.672347 2.430951 3.671901 3.006496 1.090651 9 C 2.468733 3.414827 2.690777 2.687620 2.470646 10 H 2.672254 3.671872 2.430942 3.006221 3.412615 11 H 3.405516 4.230318 3.671013 3.684347 2.699108 12 H 2.698137 3.688483 3.046418 2.456359 2.675615 13 N 1.505849 2.129710 2.129713 2.121665 1.512266 14 C 2.455946 2.678095 2.678029 3.403079 2.479198 15 H 2.627217 2.377835 2.977821 3.622783 2.677863 16 H 2.627313 2.978061 2.377865 3.622816 3.407101 17 O 3.646198 3.935039 3.935061 4.437284 2.782569 18 H 4.385921 4.559098 4.558976 5.266342 3.664707 6 7 8 9 10 6 H 0.000000 7 H 1.793416 0.000000 8 H 1.787024 1.786745 0.000000 9 C 2.675708 2.699023 3.412616 0.000000 10 H 3.663705 3.693906 4.232263 1.090651 0.000000 11 H 3.030910 2.469715 3.693913 1.087734 1.786759 12 H 2.416971 3.030628 3.663697 1.089811 1.787020 13 N 2.124710 2.125271 2.128714 1.512263 2.128711 14 C 3.418759 2.683152 2.704711 2.479208 2.704831 15 H 3.665270 3.017342 2.438729 3.407100 3.680932 16 H 4.216091 3.679618 3.680894 2.677808 2.438787 17 O 3.758550 2.406377 3.173297 2.782696 3.173653 18 H 4.681493 3.252917 3.892924 3.664609 3.892948 11 12 13 14 15 11 H 0.000000 12 H 1.793410 0.000000 13 N 2.125261 2.124713 0.000000 14 C 2.683060 3.418769 1.520929 0.000000 15 H 3.679585 4.216090 2.112102 1.097933 0.000000 16 H 3.017094 3.665294 2.112110 1.097931 1.796103 17 O 2.406420 3.758576 2.325024 1.385937 2.086446 18 H 3.252681 4.681362 3.196280 1.948507 2.390227 16 17 18 16 H 0.000000 17 O 2.086462 0.000000 18 H 2.390008 0.967560 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 1.574048 0.922583 -0.000128 2 1 0 1.543354 1.545291 -0.894925 3 1 0 1.543349 1.545561 0.894483 4 1 0 2.482478 0.320340 -0.000027 5 6 0 0.415629 -0.873849 -1.235247 6 1 0 1.323148 -1.476658 -1.208448 7 1 0 -0.469844 -1.505594 -1.234645 8 1 0 0.419104 -0.230741 -2.116111 9 6 0 0.415734 -0.873642 1.235398 10 1 0 0.419507 -0.230385 2.116152 11 1 0 -0.469843 -1.505241 1.235070 12 1 0 1.323142 -1.476616 1.208522 13 7 0 0.385436 -0.001962 0.000006 14 6 0 -0.880541 0.840965 -0.000022 15 1 0 -0.833312 1.470809 -0.898088 16 1 0 -0.833339 1.470850 0.898015 17 8 0 -1.939012 -0.053720 -0.000037 18 1 0 -2.782929 0.419539 0.000249 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738312 2.7360122 2.7259866 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0363969999 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000048 -0.000009 -0.001542 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393218095 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0096 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 -0.000198602 0.000029394 -0.000053177 2 1 -0.000006141 -0.000072915 -0.000006698 3 1 -0.000005473 0.000042614 0.000059884 4 1 0.000013718 0.000036113 -0.000061231 5 6 0.000048992 0.000168129 -0.000092394 6 1 0.000037149 -0.000025872 -0.000035191 7 1 -0.000025533 0.000009315 0.000066118 8 1 0.000028907 -0.000076714 0.000019825 9 6 0.000048127 -0.000004147 -0.000191191 10 1 0.000030224 0.000021344 0.000075794 11 1 -0.000024981 -0.000062004 0.000024258 12 1 0.000036642 0.000043902 0.000004368 13 7 0.000027319 -0.000084596 0.000148382 14 6 -0.000638556 0.000141839 -0.000243097 15 1 0.000110047 -0.000157679 0.000051460 16 1 0.000111221 0.000033933 0.000162120 17 8 0.000456589 0.000000847 -0.000003633 18 1 -0.000049649 -0.000043504 0.000074401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638556 RMS 0.000134919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410392 RMS 0.000067044 Search for a local minimum. Step number 5 out of a maximum of 97 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= -1.70D-05 DEPred=-1.76D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 8.4853D-01 1.0885D-01 Trust test= 9.63D-01 RLast= 3.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00252 0.00766 0.01295 Eigenvalues --- 0.04711 0.05004 0.05088 0.05760 0.05837 Eigenvalues --- 0.05849 0.05877 0.05902 0.05907 0.05928 Eigenvalues --- 0.06739 0.09398 0.13374 0.14356 0.14535 Eigenvalues --- 0.15682 0.15924 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16047 0.16300 0.17174 Eigenvalues --- 0.25060 0.28137 0.28519 0.30462 0.32351 Eigenvalues --- 0.35617 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37265 Eigenvalues --- 0.37997 0.45943 0.55511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.71345368D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96456 0.03544 Iteration 1 RMS(Cart)= 0.00132056 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06090 -0.00007 0.00006 -0.00032 -0.00026 2.06064 R2 2.06090 -0.00007 0.00006 -0.00032 -0.00026 2.06065 R3 2.05966 -0.00007 0.00005 -0.00030 -0.00025 2.05941 R4 2.84564 0.00020 0.00013 0.00042 0.00055 2.84619 R5 2.05944 -0.00003 0.00005 -0.00019 -0.00014 2.05931 R6 2.05552 -0.00003 0.00005 -0.00019 -0.00014 2.05538 R7 2.06103 -0.00008 0.00006 -0.00036 -0.00030 2.06074 R8 2.85777 0.00003 0.00007 0.00002 0.00008 2.85785 R9 2.06103 -0.00008 0.00006 -0.00036 -0.00030 2.06074 R10 2.05552 -0.00003 0.00005 -0.00019 -0.00014 2.05538 R11 2.05945 -0.00003 0.00005 -0.00019 -0.00014 2.05931 R12 2.85776 0.00003 0.00007 0.00002 0.00008 2.85784 R13 2.87414 -0.00005 -0.00011 -0.00017 -0.00029 2.87385 R14 2.07479 -0.00019 0.00008 -0.00070 -0.00062 2.07418 R15 2.07479 -0.00019 0.00008 -0.00070 -0.00062 2.07417 R16 2.61904 0.00041 -0.00001 0.00133 0.00132 2.62036 R17 1.82842 -0.00010 0.00005 -0.00027 -0.00023 1.82820 A1 1.92419 -0.00003 -0.00005 -0.00002 -0.00007 1.92411 A2 1.91669 -0.00002 -0.00005 0.00007 0.00003 1.91671 A3 1.90543 0.00003 0.00006 0.00000 0.00005 1.90549 A4 1.91667 -0.00002 -0.00005 0.00008 0.00003 1.91671 A5 1.90544 0.00003 0.00006 0.00000 0.00005 1.90549 A6 1.89509 0.00000 0.00004 -0.00013 -0.00009 1.89500 A7 1.93544 -0.00004 0.00003 -0.00047 -0.00044 1.93501 A8 1.92129 0.00001 -0.00001 0.00013 0.00012 1.92141 A9 1.89172 -0.00006 -0.00005 -0.00040 -0.00044 1.89128 A10 1.92357 -0.00003 -0.00005 0.00019 0.00015 1.92372 A11 1.89457 0.00009 0.00004 0.00043 0.00047 1.89504 A12 1.89632 0.00003 0.00003 0.00012 0.00015 1.89647 A13 1.92360 -0.00003 -0.00004 0.00018 0.00014 1.92373 A14 1.92128 0.00001 -0.00001 0.00014 0.00012 1.92141 A15 1.89632 0.00003 0.00003 0.00012 0.00015 1.89647 A16 1.93543 -0.00004 0.00003 -0.00046 -0.00043 1.93500 A17 1.89456 0.00009 0.00004 0.00043 0.00047 1.89503 A18 1.89173 -0.00006 -0.00005 -0.00040 -0.00045 1.89128 A19 1.91574 0.00002 0.00003 0.00021 0.00024 1.91598 A20 1.91575 0.00002 0.00003 0.00020 0.00023 1.91599 A21 1.89309 0.00001 -0.00001 0.00000 -0.00002 1.89307 A22 1.91193 0.00002 0.00000 0.00014 0.00015 1.91208 A23 1.91361 -0.00003 -0.00002 -0.00027 -0.00029 1.91331 A24 1.91362 -0.00003 -0.00002 -0.00029 -0.00031 1.91331 A25 1.85682 0.00001 -0.00001 0.00011 0.00010 1.85692 A26 1.85684 0.00001 -0.00001 0.00010 0.00009 1.85693 A27 1.85243 -0.00009 -0.00005 -0.00025 -0.00030 1.85214 A28 1.91567 0.00004 0.00001 0.00069 0.00071 1.91638 A29 1.98577 0.00002 0.00003 -0.00031 -0.00028 1.98549 A30 1.98580 0.00001 0.00003 -0.00034 -0.00031 1.98549 A31 1.92877 -0.00002 -0.00004 -0.00013 -0.00017 1.92859 D1 1.03803 -0.00002 -0.00003 -0.00016 -0.00019 1.03785 D2 3.14036 0.00002 0.00001 0.00028 0.00029 3.14066 D3 -1.05238 0.00000 -0.00001 0.00005 0.00004 -1.05234 D4 -3.14053 -0.00002 -0.00003 -0.00018 -0.00021 -3.14074 D5 -1.03820 0.00002 0.00001 0.00025 0.00027 -1.03793 D6 1.05224 0.00000 -0.00001 0.00002 0.00002 1.05226 D7 -1.05125 -0.00002 -0.00003 -0.00017 -0.00020 -1.05145 D8 1.05108 0.00002 0.00001 0.00027 0.00028 1.05136 D9 3.14151 0.00000 -0.00001 0.00004 0.00003 3.14155 D10 1.07563 0.00003 0.00029 0.00254 0.00282 1.07845 D11 -1.02902 -0.00001 0.00023 0.00206 0.00230 -1.02673 D12 -3.12971 0.00003 0.00027 0.00249 0.00277 -3.12694 D13 -3.10395 0.00000 0.00032 0.00199 0.00231 -3.10164 D14 1.07458 -0.00004 0.00027 0.00152 0.00179 1.07637 D15 -1.02611 0.00000 0.00031 0.00195 0.00226 -1.02385 D16 -1.01197 0.00003 0.00031 0.00254 0.00285 -1.00911 D17 -3.11661 -0.00001 0.00026 0.00207 0.00232 -3.11429 D18 1.06588 0.00003 0.00030 0.00250 0.00280 1.06868 D19 1.01175 -0.00003 -0.00032 -0.00242 -0.00274 1.00901 D20 3.11640 0.00001 -0.00027 -0.00194 -0.00221 3.11418 D21 -1.06611 -0.00003 -0.00031 -0.00237 -0.00267 -1.06878 D22 3.10376 0.00000 -0.00033 -0.00188 -0.00222 3.10155 D23 -1.07478 0.00004 -0.00028 -0.00141 -0.00169 -1.07647 D24 1.02590 0.00000 -0.00032 -0.00183 -0.00215 1.02375 D25 -1.07583 -0.00003 -0.00030 -0.00242 -0.00272 -1.07855 D26 1.02881 0.00001 -0.00024 -0.00195 -0.00219 1.02662 D27 3.12949 -0.00003 -0.00028 -0.00237 -0.00265 3.12684 D28 1.02083 0.00003 0.00000 0.00047 0.00047 1.02130 D29 -1.02101 -0.00003 0.00000 -0.00043 -0.00043 -1.02144 D30 3.14149 0.00000 0.00000 0.00004 0.00004 3.14153 D31 -1.07092 0.00002 -0.00001 0.00038 0.00037 -1.07055 D32 -3.11276 -0.00004 -0.00001 -0.00052 -0.00053 -3.11329 D33 1.04973 -0.00001 -0.00001 -0.00005 -0.00006 1.04967 D34 3.11260 0.00003 0.00001 0.00055 0.00056 3.11316 D35 1.07076 -0.00002 0.00001 -0.00035 -0.00034 1.07043 D36 -1.04993 0.00001 0.00001 0.00012 0.00013 -1.04979 D37 3.14126 0.00000 0.00000 -0.00003 -0.00003 3.14123 D38 -1.10613 -0.00004 -0.00003 -0.00022 -0.00025 -1.10638 D39 1.10543 0.00004 0.00003 0.00019 0.00022 1.10565 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004513 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-9.340767D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929625 0.821695 -0.004000 2 1 0 -2.281950 1.853653 -0.002337 3 1 0 -2.281483 0.304311 -0.897075 4 1 0 -2.289038 0.307104 0.886881 5 6 0 0.079370 1.526824 1.246483 6 1 0 -0.276776 0.987395 2.123810 7 1 0 1.166496 1.544859 1.217647 8 1 0 -0.314603 2.543664 1.246517 9 6 0 0.080021 -0.612908 0.010915 10 1 0 -0.313575 -1.121451 -0.869793 11 1 0 1.167145 -0.596441 -0.018932 12 1 0 -0.276049 -1.103240 0.916628 13 7 0 -0.423592 0.813080 0.011704 14 6 0 0.075196 1.531603 -1.232361 15 1 0 -0.342940 2.545680 -1.193006 16 1 0 -0.342357 0.990327 -2.091085 17 8 0 1.459895 1.495376 -1.168732 18 1 0 1.846079 1.938740 -1.936995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090446 0.000000 3 H 1.090447 1.789139 0.000000 4 H 1.089794 1.783976 1.783974 0.000000 5 C 2.469205 2.691134 3.415115 2.688194 0.000000 6 H 2.699434 3.048217 3.689337 2.458046 1.089737 7 H 3.406076 3.670899 4.230788 3.685398 1.087658 8 H 2.671566 2.430269 3.671281 3.004984 1.090495 9 C 2.469207 3.415114 2.691177 2.688154 2.470846 10 H 2.671522 3.671270 2.430268 3.004850 3.412681 11 H 3.406070 4.230779 3.670902 3.685388 2.700515 12 H 2.699490 3.689357 3.048358 2.458064 2.674390 13 N 1.506139 2.129902 2.129902 2.121752 1.512309 14 C 2.456042 2.678211 2.678170 3.402967 2.478852 15 H 2.627438 2.378310 2.978131 3.622769 2.677223 16 H 2.627504 2.978292 2.378337 3.622794 3.406617 17 O 3.646819 3.935765 3.935777 4.437570 2.782103 18 H 4.386365 4.559690 4.559557 5.266470 3.664078 6 7 8 9 10 6 H 0.000000 7 H 1.793023 0.000000 8 H 1.786910 1.786646 0.000000 9 C 2.674435 2.700479 3.412680 0.000000 10 H 3.662001 3.695568 4.232238 1.090495 0.000000 11 H 3.030642 2.472709 3.695565 1.087658 1.786654 12 H 2.414135 3.030507 3.661997 1.089738 1.786908 13 N 2.124367 2.125601 2.128747 1.512306 2.128744 14 C 3.418177 2.682098 2.705743 2.478847 2.705788 15 H 3.665229 3.015177 2.439688 3.406611 3.681464 16 H 4.215407 3.678566 3.681469 2.677157 2.439669 17 O 3.756980 2.404856 3.175087 2.782171 3.175270 18 H 4.679927 3.250960 3.894769 3.663908 3.894586 11 12 13 14 15 11 H 0.000000 12 H 1.793021 0.000000 13 N 2.125590 2.124368 0.000000 14 C 2.682039 3.418175 1.520777 0.000000 15 H 3.678550 4.215407 2.111809 1.097606 0.000000 16 H 3.015004 3.665209 2.111809 1.097605 1.796015 17 O 2.404878 3.756997 2.325184 1.386633 2.086610 18 H 3.250702 4.679769 3.196240 1.948923 2.390334 16 17 18 16 H 0.000000 17 O 2.086605 0.000000 18 H 2.390080 0.967440 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 1.575082 0.921762 -0.000382 2 1 0 1.544897 1.544193 -0.895223 3 1 0 1.544870 1.544975 0.893915 4 1 0 2.482907 0.318850 -0.000102 5 6 0 0.414691 -0.874349 -1.235069 6 1 0 1.320332 -1.479762 -1.206501 7 1 0 -0.472292 -1.503841 -1.235720 8 1 0 0.421416 -0.231657 -2.116024 9 6 0 0.414712 -0.873352 1.235777 10 1 0 0.421561 -0.229951 2.116213 11 1 0 -0.472324 -1.502770 1.236990 12 1 0 1.320298 -1.478869 1.207633 13 7 0 0.385570 -0.002096 0.000005 14 6 0 -0.879655 0.841686 -0.000322 15 1 0 -0.832276 1.470721 -0.898548 16 1 0 -0.832324 1.471347 0.897466 17 8 0 -1.939057 -0.052975 -0.000034 18 1 0 -2.782576 0.420750 0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5736328 2.7358596 2.7259334 Standard basis: 6-31G(d,p) (6D, 7F) There are 150 symmetry adapted cartesian basis functions of A symmetry. There are 150 symmetry adapted basis functions of A symmetry. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0295350396 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 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= 150 RedAO= T EigKep= 4.61D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mom12\Desktop\3rd Year Lab\Monday 20.10.14\MOM_NCH33CH2OH_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000011 0.000380 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=65942971. 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) = -289.393218986 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0096 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 0.000006561 0.000004032 -0.000007928 2 1 -0.000011222 0.000018435 0.000000114 3 1 -0.000011030 -0.000009212 -0.000015754 4 1 -0.000011095 -0.000009268 0.000016502 5 6 -0.000022994 0.000010021 -0.000034728 6 1 -0.000003658 -0.000007297 0.000031356 7 1 0.000021309 -0.000010777 0.000001638 8 1 -0.000004677 0.000015994 0.000003007 9 6 -0.000022478 0.000024564 -0.000024908 10 1 -0.000004120 -0.000010674 -0.000012465 11 1 0.000020921 0.000003434 0.000009852 12 1 -0.000003950 -0.000023344 0.000021851 13 7 0.000065029 -0.000034078 0.000059498 14 6 -0.000072625 0.000053182 -0.000094352 15 1 0.000037299 0.000003800 0.000017767 16 1 0.000036089 -0.000016349 0.000005258 17 8 -0.000004278 -0.000030543 0.000055313 18 1 -0.000015082 0.000018082 -0.000032022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094352 RMS 0.000028452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052562 RMS 0.000013735 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.91D-07 DEPred=-9.34D-07 R= 9.54D-01 Trust test= 9.54D-01 RLast= 1.07D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00274 0.00766 0.01295 Eigenvalues --- 0.04649 0.05005 0.05166 0.05613 0.05760 Eigenvalues --- 0.05850 0.05875 0.05903 0.05910 0.05933 Eigenvalues --- 0.06306 0.09421 0.13372 0.14357 0.14537 Eigenvalues --- 0.15527 0.15920 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16043 0.16657 0.17058 Eigenvalues --- 0.25422 0.28124 0.28519 0.29496 0.33680 Eigenvalues --- 0.35144 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37327 Eigenvalues --- 0.38805 0.46227 0.55862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.77489015D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96402 0.03583 0.00015 Iteration 1 RMS(Cart)= 0.00036467 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06064 0.00002 0.00001 0.00003 0.00004 2.06068 R2 2.06065 0.00002 0.00001 0.00003 0.00004 2.06068 R3 2.05941 0.00002 0.00001 0.00003 0.00004 2.05945 R4 2.84619 0.00003 -0.00002 0.00014 0.00012 2.84631 R5 2.05931 0.00003 0.00001 0.00006 0.00007 2.05937 R6 2.05538 0.00002 0.00001 0.00004 0.00004 2.05542 R7 2.06074 0.00002 0.00001 0.00001 0.00002 2.06076 R8 2.85785 0.00000 0.00000 0.00001 0.00001 2.85786 R9 2.06074 0.00002 0.00001 0.00001 0.00002 2.06076 R10 2.05538 0.00002 0.00001 0.00004 0.00004 2.05542 R11 2.05931 0.00003 0.00001 0.00006 0.00007 2.05937 R12 2.85784 0.00000 0.00000 0.00002 0.00001 2.85786 R13 2.87385 0.00005 0.00001 0.00012 0.00013 2.87399 R14 2.07418 -0.00001 0.00002 -0.00009 -0.00006 2.07411 R15 2.07417 -0.00001 0.00002 -0.00009 -0.00006 2.07411 R16 2.62036 -0.00002 -0.00005 0.00009 0.00004 2.62040 R17 1.82820 0.00003 0.00001 0.00003 0.00003 1.82823 A1 1.92411 0.00000 0.00000 -0.00004 -0.00003 1.92408 A2 1.91671 0.00000 0.00000 -0.00003 -0.00003 1.91668 A3 1.90549 0.00001 0.00000 0.00004 0.00004 1.90552 A4 1.91671 0.00000 0.00000 -0.00003 -0.00003 1.91668 A5 1.90549 0.00000 0.00000 0.00004 0.00004 1.90552 A6 1.89500 0.00000 0.00000 0.00002 0.00002 1.89502 A7 1.93501 -0.00001 0.00002 -0.00012 -0.00011 1.93490 A8 1.92141 -0.00001 0.00000 -0.00002 -0.00002 1.92139 A9 1.89128 0.00002 0.00002 0.00006 0.00007 1.89135 A10 1.92372 0.00000 -0.00001 0.00004 0.00003 1.92375 A11 1.89504 -0.00001 -0.00002 -0.00001 -0.00003 1.89501 A12 1.89647 0.00000 -0.00001 0.00006 0.00006 1.89653 A13 1.92373 0.00000 -0.00001 0.00003 0.00003 1.92376 A14 1.92141 -0.00001 0.00000 -0.00001 -0.00002 1.92139 A15 1.89647 0.00000 -0.00001 0.00006 0.00006 1.89653 A16 1.93500 -0.00001 0.00002 -0.00012 -0.00011 1.93489 A17 1.89503 -0.00001 -0.00002 -0.00001 -0.00003 1.89501 A18 1.89128 0.00002 0.00002 0.00005 0.00007 1.89135 A19 1.91598 0.00000 -0.00001 0.00002 0.00002 1.91600 A20 1.91599 0.00000 -0.00001 0.00002 0.00001 1.91600 A21 1.89307 -0.00001 0.00000 -0.00011 -0.00011 1.89296 A22 1.91208 0.00000 -0.00001 0.00012 0.00011 1.91219 A23 1.91331 0.00000 0.00001 -0.00003 -0.00002 1.91329 A24 1.91331 0.00000 0.00001 -0.00002 -0.00001 1.91330 A25 1.85692 0.00001 0.00000 0.00010 0.00009 1.85702 A26 1.85693 0.00001 0.00000 0.00010 0.00010 1.85702 A27 1.85214 -0.00002 0.00001 -0.00016 -0.00015 1.85198 A28 1.91638 0.00002 -0.00003 0.00039 0.00037 1.91674 A29 1.98549 -0.00001 0.00001 -0.00021 -0.00020 1.98529 A30 1.98549 -0.00001 0.00001 -0.00020 -0.00019 1.98530 A31 1.92859 -0.00005 0.00001 -0.00031 -0.00031 1.92829 D1 1.03785 0.00000 0.00001 -0.00007 -0.00006 1.03779 D2 3.14066 0.00000 -0.00001 0.00011 0.00010 3.14075 D3 -1.05234 0.00000 0.00000 0.00002 0.00002 -1.05232 D4 -3.14074 0.00000 0.00001 -0.00006 -0.00005 -3.14080 D5 -1.03793 0.00000 -0.00001 0.00011 0.00010 -1.03783 D6 1.05226 0.00000 0.00000 0.00003 0.00003 1.05228 D7 -1.05145 0.00000 0.00001 -0.00006 -0.00006 -1.05151 D8 1.05136 0.00000 -0.00001 0.00011 0.00010 1.05146 D9 3.14155 0.00000 0.00000 0.00003 0.00003 3.14157 D10 1.07845 0.00000 -0.00010 -0.00047 -0.00057 1.07788 D11 -1.02673 0.00000 -0.00008 -0.00058 -0.00066 -1.02739 D12 -3.12694 0.00000 -0.00010 -0.00061 -0.00071 -3.12765 D13 -3.10164 0.00000 -0.00008 -0.00059 -0.00068 -3.10231 D14 1.07637 0.00000 -0.00006 -0.00071 -0.00077 1.07560 D15 -1.02385 -0.00001 -0.00008 -0.00074 -0.00082 -1.02466 D16 -1.00911 0.00000 -0.00010 -0.00052 -0.00062 -1.00973 D17 -3.11429 0.00000 -0.00008 -0.00063 -0.00072 -3.11500 D18 1.06868 -0.00001 -0.00010 -0.00066 -0.00076 1.06792 D19 1.00901 0.00000 0.00010 0.00057 0.00067 1.00968 D20 3.11418 0.00000 0.00008 0.00069 0.00076 3.11495 D21 -1.06878 0.00001 0.00009 0.00071 0.00080 -1.06798 D22 3.10155 0.00000 0.00008 0.00064 0.00072 3.10227 D23 -1.07647 0.00000 0.00006 0.00076 0.00082 -1.07565 D24 1.02375 0.00001 0.00008 0.00078 0.00086 1.02461 D25 -1.07855 0.00000 0.00010 0.00052 0.00062 -1.07794 D26 1.02662 0.00000 0.00008 0.00064 0.00071 1.02733 D27 3.12684 0.00000 0.00009 0.00066 0.00075 3.12759 D28 1.02130 0.00002 -0.00002 0.00029 0.00027 1.02158 D29 -1.02144 -0.00002 0.00002 -0.00026 -0.00024 -1.02168 D30 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D31 -1.07055 0.00002 -0.00001 0.00035 0.00033 -1.07022 D32 -3.11329 -0.00001 0.00002 -0.00020 -0.00018 -3.11347 D33 1.04967 0.00000 0.00000 0.00007 0.00007 1.04974 D34 3.11316 0.00001 -0.00002 0.00024 0.00022 3.11338 D35 1.07043 -0.00002 0.00001 -0.00031 -0.00030 1.07013 D36 -1.04979 0.00000 0.00000 -0.00004 -0.00005 -1.04984 D37 3.14123 0.00000 0.00000 -0.00001 -0.00001 3.14122 D38 -1.10638 0.00000 0.00001 -0.00011 -0.00010 -1.10649 D39 1.10565 0.00000 -0.00001 0.00007 0.00007 1.10572 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000365 0.001200 YES Predicted change in Energy=-6.119624D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0904 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5061 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0897 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0905 -DE/DX = 0.0 ! ! R8 R(5,13) 1.5123 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,13) 1.5123 -DE/DX = 0.0 ! ! R13 R(13,14) 1.5208 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0976 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0976 -DE/DX = 0.0 ! ! R16 R(14,17) 1.3866 -DE/DX = 0.0 ! ! R17 R(17,18) 0.9674 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2437 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.8195 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1764 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.8193 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.1763 -DE/DX = 0.0 ! ! A6 A(4,1,13) 108.5753 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.8677 -DE/DX = 0.0 ! ! A8 A(6,5,8) 110.0888 -DE/DX = 0.0 ! ! A9 A(6,5,13) 108.3622 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.221 -DE/DX = 0.0 ! ! A11 A(7,5,13) 108.578 -DE/DX = 0.0 ! ! A12 A(8,5,13) 108.6599 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.2217 -DE/DX = 0.0 ! ! A14 A(10,9,12) 110.0886 -DE/DX = 0.0 ! ! A15 A(10,9,13) 108.66 -DE/DX = 0.0 ! ! A16 A(11,9,12) 110.8674 -DE/DX = 0.0 ! ! A17 A(11,9,13) 108.5774 -DE/DX = 0.0 ! ! A18 A(12,9,13) 108.3625 -DE/DX = 0.0 ! ! A19 A(1,13,5) 109.7776 -DE/DX = 0.0 ! ! A20 A(1,13,9) 109.7779 -DE/DX = 0.0 ! ! A21 A(1,13,14) 108.4651 -DE/DX = 0.0 ! ! A22 A(5,13,9) 109.5538 -DE/DX = 0.0 ! ! A23 A(5,13,14) 109.6246 -DE/DX = 0.0 ! ! A24 A(9,13,14) 109.6245 -DE/DX = 0.0 ! ! A25 A(13,14,15) 106.3939 -DE/DX = 0.0 ! ! A26 A(13,14,16) 106.394 -DE/DX = 0.0 ! ! A27 A(13,14,17) 106.1196 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.8003 -DE/DX = 0.0 ! ! A29 A(15,14,17) 113.7604 -DE/DX = 0.0 ! ! A30 A(16,14,17) 113.7601 -DE/DX = 0.0 ! ! A31 A(14,17,18) 110.5003 -DE/DX = -0.0001 ! ! D1 D(2,1,13,5) 59.4643 -DE/DX = 0.0 ! ! D2 D(2,1,13,9) 179.9463 -DE/DX = 0.0 ! ! D3 D(2,1,13,14) -60.2947 -DE/DX = 0.0 ! ! D4 D(3,1,13,5) -179.9512 -DE/DX = 0.0 ! ! D5 D(3,1,13,9) -59.4692 -DE/DX = 0.0 ! ! D6 D(3,1,13,14) 60.2899 -DE/DX = 0.0 ! ! D7 D(4,1,13,5) -60.2436 -DE/DX = 0.0 ! ! D8 D(4,1,13,9) 60.2384 -DE/DX = 0.0 ! ! D9 D(4,1,13,14) 179.9974 -DE/DX = 0.0 ! ! D10 D(6,5,13,1) 61.7907 -DE/DX = 0.0 ! ! D11 D(6,5,13,9) -58.827 -DE/DX = 0.0 ! ! D12 D(6,5,13,14) -179.1606 -DE/DX = 0.0 ! ! D13 D(7,5,13,1) -177.7108 -DE/DX = 0.0 ! ! D14 D(7,5,13,9) 61.6715 -DE/DX = 0.0 ! ! D15 D(7,5,13,14) -58.6621 -DE/DX = 0.0 ! ! D16 D(8,5,13,1) -57.8179 -DE/DX = 0.0 ! ! D17 D(8,5,13,9) -178.4356 -DE/DX = 0.0 ! ! D18 D(8,5,13,14) 61.2308 -DE/DX = 0.0 ! ! D19 D(10,9,13,1) 57.8121 -DE/DX = 0.0 ! ! D20 D(10,9,13,5) 178.4296 -DE/DX = 0.0 ! ! D21 D(10,9,13,14) -61.2367 -DE/DX = 0.0 ! ! D22 D(11,9,13,1) 177.7055 -DE/DX = 0.0 ! ! D23 D(11,9,13,5) -61.677 -DE/DX = 0.0 ! ! D24 D(11,9,13,14) 58.6567 -DE/DX = 0.0 ! ! D25 D(12,9,13,1) -61.7965 -DE/DX = 0.0 ! ! D26 D(12,9,13,5) 58.821 -DE/DX = 0.0 ! ! D27 D(12,9,13,14) 179.1547 -DE/DX = 0.0 ! ! D28 D(1,13,14,15) 58.5163 -DE/DX = 0.0 ! ! D29 D(1,13,14,16) -58.524 -DE/DX = 0.0 ! ! D30 D(1,13,14,17) 179.9963 -DE/DX = 0.0 ! ! D31 D(5,13,14,15) -61.3382 -DE/DX = 0.0 ! ! D32 D(5,13,14,16) -178.3785 -DE/DX = 0.0 ! ! D33 D(5,13,14,17) 60.1418 -DE/DX = 0.0 ! ! D34 D(9,13,14,15) 178.3712 -DE/DX = 0.0 ! ! D35 D(9,13,14,16) 61.3309 -DE/DX = 0.0 ! ! D36 D(9,13,14,17) -60.1488 -DE/DX = 0.0 ! ! D37 D(13,14,17,18) 179.9791 -DE/DX = 0.0 ! ! D38 D(15,14,17,18) -63.391 -DE/DX = 0.0 ! ! D39 D(16,14,17,18) 63.3492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.929625 0.821695 -0.004000 2 1 0 -2.281950 1.853653 -0.002337 3 1 0 -2.281483 0.304311 -0.897075 4 1 0 -2.289038 0.307104 0.886881 5 6 0 0.079370 1.526824 1.246483 6 1 0 -0.276776 0.987395 2.123810 7 1 0 1.166496 1.544859 1.217647 8 1 0 -0.314603 2.543664 1.246517 9 6 0 0.080021 -0.612908 0.010915 10 1 0 -0.313575 -1.121451 -0.869793 11 1 0 1.167145 -0.596441 -0.018932 12 1 0 -0.276049 -1.103240 0.916628 13 7 0 -0.423592 0.813080 0.011704 14 6 0 0.075196 1.531603 -1.232361 15 1 0 -0.342940 2.545680 -1.193006 16 1 0 -0.342357 0.990327 -2.091085 17 8 0 1.459895 1.495376 -1.168732 18 1 0 1.846079 1.938740 -1.936995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090446 0.000000 3 H 1.090447 1.789139 0.000000 4 H 1.089794 1.783976 1.783974 0.000000 5 C 2.469205 2.691134 3.415115 2.688194 0.000000 6 H 2.699434 3.048217 3.689337 2.458046 1.089737 7 H 3.406076 3.670899 4.230788 3.685398 1.087658 8 H 2.671566 2.430269 3.671281 3.004984 1.090495 9 C 2.469207 3.415114 2.691177 2.688154 2.470846 10 H 2.671522 3.671270 2.430268 3.004850 3.412681 11 H 3.406070 4.230779 3.670902 3.685388 2.700515 12 H 2.699490 3.689357 3.048358 2.458064 2.674390 13 N 1.506139 2.129902 2.129902 2.121752 1.512309 14 C 2.456042 2.678211 2.678170 3.402967 2.478852 15 H 2.627438 2.378310 2.978131 3.622769 2.677223 16 H 2.627504 2.978292 2.378337 3.622794 3.406617 17 O 3.646819 3.935765 3.935777 4.437570 2.782103 18 H 4.386365 4.559690 4.559557 5.266470 3.664078 6 7 8 9 10 6 H 0.000000 7 H 1.793023 0.000000 8 H 1.786910 1.786646 0.000000 9 C 2.674435 2.700479 3.412680 0.000000 10 H 3.662001 3.695568 4.232238 1.090495 0.000000 11 H 3.030642 2.472709 3.695565 1.087658 1.786654 12 H 2.414135 3.030507 3.661997 1.089738 1.786908 13 N 2.124367 2.125601 2.128747 1.512306 2.128744 14 C 3.418177 2.682098 2.705743 2.478847 2.705788 15 H 3.665229 3.015177 2.439688 3.406611 3.681464 16 H 4.215407 3.678566 3.681469 2.677157 2.439669 17 O 3.756980 2.404856 3.175087 2.782171 3.175270 18 H 4.679927 3.250960 3.894769 3.663908 3.894586 11 12 13 14 15 11 H 0.000000 12 H 1.793021 0.000000 13 N 2.125590 2.124368 0.000000 14 C 2.682039 3.418175 1.520777 0.000000 15 H 3.678550 4.215407 2.111809 1.097606 0.000000 16 H 3.015004 3.665209 2.111809 1.097605 1.796015 17 O 2.404878 3.756997 2.325184 1.386633 2.086610 18 H 3.250702 4.679769 3.196240 1.948923 2.390334 16 17 18 16 H 0.000000 17 O 2.086605 0.000000 18 H 2.390080 0.967440 0.000000 Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 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 1.575082 0.921762 -0.000382 2 1 0 1.544897 1.544193 -0.895223 3 1 0 1.544870 1.544975 0.893915 4 1 0 2.482907 0.318850 -0.000102 5 6 0 0.414691 -0.874349 -1.235069 6 1 0 1.320332 -1.479762 -1.206501 7 1 0 -0.472292 -1.503841 -1.235720 8 1 0 0.421416 -0.231657 -2.116024 9 6 0 0.414712 -0.873352 1.235777 10 1 0 0.421561 -0.229951 2.116213 11 1 0 -0.472324 -1.502770 1.236990 12 1 0 1.320298 -1.478869 1.207633 13 7 0 0.385570 -0.002096 0.000005 14 6 0 -0.879655 0.841686 -0.000322 15 1 0 -0.832276 1.470721 -0.898548 16 1 0 -0.832324 1.471347 0.897466 17 8 0 -1.939057 -0.052975 -0.000034 18 1 0 -2.782576 0.420750 0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5736328 2.7358596 2.7259334 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.34190 -14.64138 -10.46951 -10.41281 -10.40386 Alpha occ. eigenvalues -- -10.40385 -1.23888 -1.17386 -0.92217 -0.91706 Alpha occ. eigenvalues -- -0.90696 -0.79693 -0.73186 -0.69966 -0.69922 Alpha occ. eigenvalues -- -0.66103 -0.63919 -0.60273 -0.58959 -0.58423 Alpha occ. eigenvalues -- -0.57462 -0.57119 -0.57102 -0.54091 -0.46628 Alpha virt. eigenvalues -- -0.11992 -0.09177 -0.06441 -0.06434 -0.05989 Alpha virt. eigenvalues -- -0.04474 -0.02452 -0.01987 -0.01400 -0.00497 Alpha virt. eigenvalues -- -0.00467 0.00336 0.01533 0.02202 0.04011 Alpha virt. eigenvalues -- 0.05269 0.06478 0.29042 0.29934 0.30277 Alpha virt. eigenvalues -- 0.32438 0.33190 0.37567 0.42039 0.42706 Alpha virt. eigenvalues -- 0.47072 0.52042 0.55411 0.55679 0.57978 Alpha virt. eigenvalues -- 0.62196 0.62455 0.63982 0.67190 0.67422 Alpha virt. eigenvalues -- 0.69158 0.70031 0.71267 0.72176 0.72901 Alpha virt. eigenvalues -- 0.73568 0.74560 0.75320 0.78068 0.78478 Alpha virt. eigenvalues -- 0.84837 0.89317 1.00388 1.04519 1.13620 Alpha virt. eigenvalues -- 1.16075 1.24949 1.28013 1.29349 1.31151 Alpha virt. eigenvalues -- 1.31235 1.41959 1.44995 1.56049 1.62159 Alpha virt. eigenvalues -- 1.62395 1.63680 1.64532 1.65711 1.67050 Alpha virt. eigenvalues -- 1.68232 1.70875 1.76665 1.79020 1.82915 Alpha virt. eigenvalues -- 1.82933 1.84638 1.86861 1.86995 1.88237 Alpha virt. eigenvalues -- 1.91259 1.91979 1.92641 1.92955 1.93541 Alpha virt. eigenvalues -- 1.97069 2.09944 2.11722 2.15818 2.21492 Alpha virt. eigenvalues -- 2.23428 2.23966 2.35180 2.37433 2.40702 Alpha virt. eigenvalues -- 2.43396 2.45106 2.46874 2.46968 2.47494 Alpha virt. eigenvalues -- 2.49908 2.50764 2.54048 2.63362 2.67350 Alpha virt. eigenvalues -- 2.68978 2.70156 2.71342 2.74379 2.74615 Alpha virt. eigenvalues -- 2.75412 2.83453 2.98227 3.04619 3.05600 Alpha virt. eigenvalues -- 3.07433 3.21443 3.22083 3.23071 3.24398 Alpha virt. eigenvalues -- 3.24907 3.28047 3.31204 3.32490 3.83890 Alpha virt. eigenvalues -- 4.00484 4.32689 4.33582 4.34327 4.34534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.919817 0.389006 0.389006 0.392248 -0.042130 -0.003227 2 H 0.389006 0.502742 -0.023729 -0.022780 -0.003444 -0.000391 3 H 0.389006 -0.023729 0.502746 -0.022780 0.004011 0.000021 4 H 0.392248 -0.022780 -0.022780 0.493760 -0.003015 0.003154 5 C -0.042130 -0.003444 0.004011 -0.003015 4.939521 0.390364 6 H -0.003227 -0.000391 0.000021 0.003154 0.390364 0.505804 7 H 0.003521 0.000012 -0.000179 0.000018 0.390761 -0.021760 8 H -0.002982 0.003298 0.000015 -0.000422 0.387623 -0.024495 9 C -0.042128 0.004011 -0.003444 -0.003015 -0.046399 -0.003544 10 H -0.002982 0.000015 0.003298 -0.000422 0.003831 0.000046 11 H 0.003522 -0.000179 0.000012 0.000018 -0.002387 -0.000407 12 H -0.003227 0.000021 -0.000391 0.003154 -0.003543 0.003271 13 N 0.240351 -0.028897 -0.028897 -0.028209 0.228417 -0.029385 14 C -0.041644 -0.003427 -0.003427 0.003579 -0.038966 0.003904 15 H -0.001166 0.004548 -0.000775 -0.000104 -0.007944 -0.000082 16 H -0.001169 -0.000774 0.004548 -0.000104 0.005104 -0.000136 17 O 0.002133 0.000007 0.000007 -0.000078 -0.002428 0.000195 18 H -0.000130 -0.000003 -0.000003 0.000004 0.000178 0.000000 7 8 9 10 11 12 1 C 0.003521 -0.002982 -0.042128 -0.002982 0.003522 -0.003227 2 H 0.000012 0.003298 0.004011 0.000015 -0.000179 0.000021 3 H -0.000179 0.000015 -0.003444 0.003298 0.000012 -0.000391 4 H 0.000018 -0.000422 -0.003015 -0.000422 0.000018 0.003154 5 C 0.390761 0.387623 -0.046399 0.003831 -0.002387 -0.003543 6 H -0.021760 -0.024495 -0.003544 0.000046 -0.000407 0.003271 7 H 0.467649 -0.021477 -0.002387 0.000030 0.002607 -0.000407 8 H -0.021477 0.510642 0.003831 -0.000202 0.000030 0.000046 9 C -0.002387 0.003831 4.939525 0.387623 0.390759 0.390365 10 H 0.000030 -0.000202 0.387623 0.510647 -0.021477 -0.024495 11 H 0.002607 0.000030 0.390759 -0.021477 0.467655 -0.021759 12 H -0.000407 0.000046 0.390365 -0.024495 -0.021759 0.505800 13 N -0.027519 -0.029487 0.228411 -0.029488 -0.027522 -0.029385 14 C -0.005761 -0.002210 -0.038962 -0.002212 -0.005760 0.003905 15 H -0.000193 0.004099 0.005104 -0.000080 0.000276 -0.000136 16 H 0.000276 -0.000080 -0.007943 0.004100 -0.000194 -0.000082 17 O 0.010304 -0.000689 -0.002429 -0.000689 0.010308 0.000195 18 H -0.000243 -0.000026 0.000178 -0.000026 -0.000243 0.000000 13 14 15 16 17 18 1 C 0.240351 -0.041644 -0.001166 -0.001169 0.002133 -0.000130 2 H -0.028897 -0.003427 0.004548 -0.000774 0.000007 -0.000003 3 H -0.028897 -0.003427 -0.000775 0.004548 0.000007 -0.000003 4 H -0.028209 0.003579 -0.000104 -0.000104 -0.000078 0.000004 5 C 0.228417 -0.038966 -0.007944 0.005104 -0.002428 0.000178 6 H -0.029385 0.003904 -0.000082 -0.000136 0.000195 0.000000 7 H -0.027519 -0.005761 -0.000193 0.000276 0.010304 -0.000243 8 H -0.029487 -0.002210 0.004099 -0.000080 -0.000689 -0.000026 9 C 0.228411 -0.038962 0.005104 -0.007943 -0.002429 0.000178 10 H -0.029488 -0.002212 -0.000080 0.004100 -0.000689 -0.000026 11 H -0.027522 -0.005760 0.000276 -0.000194 0.010308 -0.000243 12 H -0.029385 0.003905 -0.000136 -0.000082 0.000195 0.000000 13 N 6.878205 0.221571 -0.036504 -0.036490 -0.060050 0.004692 14 C 0.221571 4.703002 0.385493 0.385488 0.251895 -0.019182 15 H -0.036504 0.385493 0.577939 -0.046771 -0.035971 -0.002093 16 H -0.036490 0.385488 -0.046771 0.577937 -0.035964 -0.002100 17 O -0.060050 0.251895 -0.035971 -0.035964 8.082647 0.299688 18 H 0.004692 -0.019182 -0.002093 -0.002100 0.299688 0.356638 Mulliken charges: 1 1 C -0.198821 2 H 0.179965 3 H 0.179962 4 H 0.184997 5 C -0.199553 6 H 0.176666 7 H 0.204747 8 H 0.172487 9 C -0.199555 10 H 0.172483 11 H 0.204742 12 H 0.176669 13 N -0.409814 14 C 0.202714 15 H 0.154358 16 H 0.154356 17 O -0.519078 18 H 0.362674 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.346104 5 C 0.354348 9 C 0.354338 13 N -0.409814 14 C 0.511429 17 O -0.156404 Electronic spatial extent (au): = 601.2007 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8158 Y= 1.3509 Z= 0.0001 Tot= 1.5781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3876 YY= -30.3521 ZZ= -31.3140 XY= -3.2047 XZ= -0.0007 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2969 YY= -1.6675 ZZ= -2.6294 XY= -3.2047 XZ= -0.0007 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.8053 YYY= 0.1142 ZZZ= 0.0014 XYY= -0.8857 XXY= 9.3843 XXZ= 0.0019 XZZ= 0.5622 YZZ= -1.1636 YYZ= -0.0009 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.4437 YYYY= -186.6297 ZZZZ= -177.3234 XXXY= -21.9574 XXXZ= -0.0075 YYYX= -0.4825 YYYZ= 0.0072 ZZZX= 0.0001 ZZZY= -0.0037 XXYY= -77.1483 XXZZ= -90.6003 YYZZ= -56.1535 XXYZ= -0.0033 YYXZ= -0.0007 ZZXY= -0.5314 N-N= 2.860295350396D+02 E-N=-1.234271911999D+03 KE= 2.866397760943D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|MO M12|24-Oct-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||[N(CH3)3(CH2OH)]+ optimisation||1,1|C,-1.9296246165,0.8 216953989,-0.0039999543|H,-2.2819503883,1.8536529083,-0.0023367667|H,- 2.2814829929,0.3043111479,-0.8970752442|H,-2.2890375717,0.3071038754,0 .8868808622|C,0.0793704744,1.5268241234,1.246482671|H,-0.2767760095,0. 9873954915,2.1238104864|H,1.1664963653,1.5448586747,1.2176468362|H,-0. 3146033627,2.5436644027,1.2465166449|C,0.0800205277,-0.6129076848,0.01 0914869|H,-0.3135751502,-1.1214505931,-0.8697930588|H,1.1671447095,-0. 59644119,-0.0189317795|H,-0.2760487967,-1.1032400496,0.9166283548|N,-0 .423592432,0.8130801943,0.0117043215|C,0.0751957214,1.5316025415,-1.23 23608319|H,-0.3429395696,2.5456803521,-1.1930064269|H,-0.3423568872,0. 9903271397,-2.09108485|O,1.4598946178,1.4953756242,-1.1687315271|H,1.8 460792111,1.9387404929,-1.9369950266||Version=EM64W-G09RevD.01|State=1 -A|HF=-289.393219|RMSD=4.333e-009|RMSF=2.845e-005|Dipole=-0.5768119,0. 1145332,-0.1991657|Quadrupole=-0.7167138,-0.7982974,1.5150112,1.389062 3,-2.4069178,-2.0033508|PG=C01 [X(C4H12N1O1)]||@ WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 4 minutes 44.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 24 09:51:42 2014.