Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 456. 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 20-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=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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 N -0.00375 -0.00361 0. C -0.48691 -0.68902 1.24859 H -0.04669 -0.17779 2.10325 H -1.57564 -0.63259 1.27796 H -0.16951 -1.73233 1.21823 C -0.37886 1.45482 0. H 0.04607 1.90791 0.89411 H 0.04607 1.90791 -0.89411 H -1.46608 1.52689 0. C -0.48691 -0.68902 -1.24859 H -0.04669 -0.17779 -2.10325 H -0.16951 -1.73233 -1.21823 H -1.57564 -0.63259 -1.27796 O 1.42256 0.02628 0. H 1.71951 -0.90295 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 estimate D2E/DX2 ! ! R2 R(1,6) 1.5059 estimate D2E/DX2 ! ! R3 R(1,10) 1.5041 estimate D2E/DX2 ! ! R4 R(1,14) 1.4266 estimate D2E/DX2 ! ! R5 R(2,3) 1.0888 estimate D2E/DX2 ! ! R6 R(2,4) 1.0906 estimate D2E/DX2 ! ! R7 R(2,5) 1.0909 estimate D2E/DX2 ! ! R8 R(6,7) 1.0887 estimate D2E/DX2 ! ! R9 R(6,8) 1.0887 estimate D2E/DX2 ! ! R10 R(6,9) 1.0896 estimate D2E/DX2 ! ! R11 R(10,11) 1.0888 estimate D2E/DX2 ! ! R12 R(10,12) 1.0909 estimate D2E/DX2 ! ! R13 R(10,13) 1.0906 estimate D2E/DX2 ! ! R14 R(14,15) 0.9755 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.1815 estimate D2E/DX2 ! ! A2 A(2,1,10) 112.2275 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.3119 estimate D2E/DX2 ! ! A4 A(6,1,10) 111.1815 estimate D2E/DX2 ! ! A5 A(6,1,14) 103.2234 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.3119 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.9244 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.6301 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.6174 estimate D2E/DX2 ! ! A10 A(3,2,4) 110.9885 estimate D2E/DX2 ! ! A11 A(3,2,5) 110.6855 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.9178 estimate D2E/DX2 ! ! A13 A(1,6,7) 107.8079 estimate D2E/DX2 ! ! A14 A(1,6,8) 107.8079 estimate D2E/DX2 ! ! A15 A(1,6,9) 108.2166 estimate D2E/DX2 ! ! A16 A(7,6,8) 110.4215 estimate D2E/DX2 ! ! A17 A(7,6,9) 111.2187 estimate D2E/DX2 ! ! A18 A(8,6,9) 111.2187 estimate D2E/DX2 ! ! A19 A(1,10,11) 107.9244 estimate D2E/DX2 ! ! A20 A(1,10,12) 108.6174 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.6301 estimate D2E/DX2 ! ! A22 A(11,10,12) 110.6855 estimate D2E/DX2 ! ! A23 A(11,10,13) 110.9885 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.9178 estimate D2E/DX2 ! ! A25 A(1,14,15) 106.5217 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -58.3741 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 62.0446 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -178.422 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 176.3886 estimate D2E/DX2 ! ! D5 D(10,1,2,4) -63.1927 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 56.3406 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 54.9381 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 175.3569 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -65.1098 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 57.4817 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 176.6979 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -62.9102 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -176.6979 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -57.4817 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 62.9102 estimate D2E/DX2 ! ! D16 D(14,1,6,7) -59.6081 estimate D2E/DX2 ! ! D17 D(14,1,6,8) 59.6081 estimate D2E/DX2 ! ! D18 D(14,1,6,9) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -176.3886 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -56.3406 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 63.1927 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 58.3741 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 178.422 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -62.0446 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -54.9381 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 65.1098 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -175.3569 estimate D2E/DX2 ! ! D28 D(2,1,14,15) 61.5991 estimate D2E/DX2 ! ! D29 D(6,1,14,15) 180.0 estimate D2E/DX2 ! ! D30 D(10,1,14,15) -61.5991 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003753 -0.003610 0.000000 2 6 0 -0.486908 -0.689019 1.248593 3 1 0 -0.046691 -0.177785 2.103250 4 1 0 -1.575641 -0.632590 1.277955 5 1 0 -0.169514 -1.732329 1.218232 6 6 0 -0.378862 1.454819 0.000000 7 1 0 0.046075 1.907906 0.894113 8 1 0 0.046075 1.907906 -0.894113 9 1 0 -1.466076 1.526892 0.000000 10 6 0 -0.486908 -0.689019 -1.248593 11 1 0 -0.046691 -0.177785 -2.103250 12 1 0 -0.169514 -1.732329 -1.218232 13 1 0 -1.575641 -0.632590 -1.277955 14 8 0 1.422556 0.026279 0.000000 15 1 0 1.719506 -0.902947 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504064 0.000000 3 H 2.110886 1.088848 0.000000 4 H 2.121230 1.090589 1.796008 0.000000 5 H 2.121329 1.090943 1.793028 1.786109 0.000000 6 C 1.505895 2.483284 2.683169 2.724468 3.418454 7 H 2.110880 2.674649 2.412618 3.038324 3.660990 8 H 2.110880 3.408707 3.652793 3.715099 4.214237 9 H 2.116796 2.725439 3.056835 2.511679 3.713177 10 C 1.504064 2.497186 3.419065 2.751721 2.697121 11 H 2.110886 3.419065 4.206500 3.738593 3.669324 12 H 2.121329 2.697121 3.669324 3.068806 2.436464 13 H 2.121230 2.751721 3.738593 2.555910 3.068806 14 O 1.426621 2.390959 2.573711 3.325125 2.666735 15 H 1.943818 2.544211 2.840594 3.544609 2.395905 6 7 8 9 10 6 C 0.000000 7 H 1.088714 0.000000 8 H 1.088714 1.788226 0.000000 9 H 1.089601 1.797557 1.797557 0.000000 10 C 2.483284 3.408707 2.674649 2.725439 0.000000 11 H 2.683169 3.652793 2.412618 3.056835 1.088848 12 H 3.418454 4.214237 3.660990 3.713177 1.090943 13 H 2.724468 3.715099 3.038324 2.511679 1.090589 14 O 2.299094 2.496930 2.496930 3.255155 2.390959 15 H 3.156297 3.391269 3.391269 4.006501 2.544211 11 12 13 14 15 11 H 0.000000 12 H 1.793028 0.000000 13 H 1.796008 1.786109 0.000000 14 O 2.573711 2.666735 3.325125 0.000000 15 H 2.840594 2.395905 3.544609 0.975520 0.000000 Stoichiometry C3H10NO(1+) Framework group CS[SG(CH2NO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003566 -0.003794 0.000000 2 6 0 0.451609 -0.712654 -1.248593 3 1 0 0.037683 -0.179910 -2.103250 4 1 0 1.541802 -0.711097 -1.277955 5 1 0 0.082103 -1.738666 -1.218232 6 6 0 0.451609 1.433905 0.000000 7 1 0 0.050017 1.907807 -0.894113 8 1 0 0.050017 1.907807 0.894113 9 1 0 1.541073 1.451162 0.000000 10 6 0 0.451609 -0.712654 1.248593 11 1 0 0.037683 -0.179910 2.103250 12 1 0 0.082103 -1.738666 1.218232 13 1 0 1.541802 -0.711097 1.277955 14 8 0 -1.419430 0.097849 0.000000 15 1 0 -1.762776 -0.815252 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8651081 4.8553026 4.6508616 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 125 basis functions, 210 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.0537537514 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 125 RedAO= T EigKep= 6.11D-03 NBF= 76 49 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 76 49 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=46649565. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -250.026275811 A.U. after 13 cycles NFock= 13 Conv=0.64D-09 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.40982 -14.70915 -10.42889 -10.42888 -10.42201 Alpha occ. eigenvalues -- -1.32602 -1.12350 -0.94694 -0.94576 -0.84716 Alpha occ. eigenvalues -- -0.76303 -0.71646 -0.71514 -0.64754 -0.62953 Alpha occ. eigenvalues -- -0.61686 -0.59769 -0.59767 -0.59094 -0.58433 Alpha occ. eigenvalues -- -0.52093 Alpha virt. eigenvalues -- -0.15278 -0.14123 -0.08737 -0.07212 -0.06239 Alpha virt. eigenvalues -- -0.04982 -0.03674 -0.02910 -0.02818 -0.01352 Alpha virt. eigenvalues -- -0.00849 -0.00145 0.00877 0.03404 0.27606 Alpha virt. eigenvalues -- 0.27885 0.31295 0.33609 0.33642 0.36016 Alpha virt. eigenvalues -- 0.46985 0.47006 0.48155 0.54265 0.56037 Alpha virt. eigenvalues -- 0.57479 0.59871 0.64212 0.67065 0.67423 Alpha virt. eigenvalues -- 0.68841 0.69104 0.71632 0.73096 0.73829 Alpha virt. eigenvalues -- 0.75541 0.76305 0.80668 0.80778 0.89809 Alpha virt. eigenvalues -- 1.03058 1.06181 1.16451 1.18999 1.29201 Alpha virt. eigenvalues -- 1.33747 1.34401 1.36649 1.47012 1.56544 Alpha virt. eigenvalues -- 1.62166 1.62845 1.64438 1.66222 1.68317 Alpha virt. eigenvalues -- 1.72111 1.80041 1.80889 1.82009 1.82370 Alpha virt. eigenvalues -- 1.85300 1.86331 1.87687 1.88498 1.90045 Alpha virt. eigenvalues -- 1.91569 1.98779 2.03365 2.07832 2.10634 Alpha virt. eigenvalues -- 2.12051 2.19896 2.20964 2.29981 2.39632 Alpha virt. eigenvalues -- 2.40826 2.42020 2.43636 2.44128 2.46861 Alpha virt. eigenvalues -- 2.48700 2.58297 2.60094 2.64939 2.67553 Alpha virt. eigenvalues -- 2.73247 2.73266 2.74680 2.84674 2.96840 Alpha virt. eigenvalues -- 3.02425 3.03308 3.17756 3.19518 3.20792 Alpha virt. eigenvalues -- 3.21200 3.23828 3.28239 3.29794 3.61716 Alpha virt. eigenvalues -- 3.98809 4.29900 4.30073 4.32357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.657094 0.231687 -0.025928 -0.026450 -0.026183 0.234610 2 C 0.231687 4.942706 0.387850 0.376046 0.385170 -0.044177 3 H -0.025928 0.387850 0.471736 -0.019773 -0.022343 -0.003491 4 H -0.026450 0.376046 -0.019773 0.499138 -0.022190 -0.001951 5 H -0.026183 0.385170 -0.022343 -0.022190 0.502931 0.003758 6 C 0.234610 -0.044177 -0.003491 -0.001951 0.003758 4.928335 7 H -0.024686 -0.003683 0.003437 -0.000044 0.000003 0.387472 8 H -0.024686 0.003704 -0.000003 -0.000069 -0.000189 0.387472 9 H -0.027624 -0.001639 -0.000137 0.001386 -0.000015 0.382917 10 C 0.231687 -0.045399 0.003771 -0.000131 -0.003950 -0.044177 11 H -0.025928 0.003771 -0.000175 -0.000083 -0.000014 -0.003491 12 H -0.026183 -0.003950 -0.000014 -0.000144 0.003575 0.003758 13 H -0.026450 -0.000131 -0.000083 0.000287 -0.000144 -0.001951 14 O 0.093435 -0.036949 0.001281 0.003408 -0.002473 -0.055531 15 H -0.018174 -0.001930 -0.000705 -0.000066 0.004117 0.005133 7 8 9 10 11 12 1 N -0.024686 -0.024686 -0.027624 0.231687 -0.025928 -0.026183 2 C -0.003683 0.003704 -0.001639 -0.045399 0.003771 -0.003950 3 H 0.003437 -0.000003 -0.000137 0.003771 -0.000175 -0.000014 4 H -0.000044 -0.000069 0.001386 -0.000131 -0.000083 -0.000144 5 H 0.000003 -0.000189 -0.000015 -0.003950 -0.000014 0.003575 6 C 0.387472 0.387472 0.382917 -0.044177 -0.003491 0.003758 7 H 0.474876 -0.020317 -0.021685 0.003704 -0.000003 -0.000189 8 H -0.020317 0.474876 -0.021685 -0.003683 0.003437 0.000003 9 H -0.021685 -0.021685 0.501246 -0.001639 -0.000137 -0.000015 10 C 0.003704 -0.003683 -0.001639 4.942706 0.387850 0.385170 11 H -0.000003 0.003437 -0.000137 0.387850 0.471736 -0.022343 12 H -0.000189 0.000003 -0.000015 0.385170 -0.022343 0.502931 13 H -0.000069 -0.000044 0.001386 0.376046 -0.019773 -0.022190 14 O 0.000573 0.000573 0.003599 -0.036949 0.001281 -0.002473 15 H -0.000086 -0.000086 -0.000285 -0.001930 -0.000705 0.004117 13 14 15 1 N -0.026450 0.093435 -0.018174 2 C -0.000131 -0.036949 -0.001930 3 H -0.000083 0.001281 -0.000705 4 H 0.000287 0.003408 -0.000066 5 H -0.000144 -0.002473 0.004117 6 C -0.001951 -0.055531 0.005133 7 H -0.000069 0.000573 -0.000086 8 H -0.000044 0.000573 -0.000086 9 H 0.001386 0.003599 -0.000285 10 C 0.376046 -0.036949 -0.001930 11 H -0.019773 0.001281 -0.000705 12 H -0.022190 -0.002473 0.004117 13 H 0.499138 0.003408 -0.000066 14 O 0.003408 8.086570 0.273337 15 H -0.000066 0.273337 0.375225 Mulliken charges: 1 1 N -0.196222 2 C -0.193076 3 H 0.204578 4 H 0.190636 5 H 0.177948 6 C -0.178688 7 H 0.200697 8 H 0.200697 9 H 0.184328 10 C -0.193076 11 H 0.204578 12 H 0.177948 13 H 0.190636 14 O -0.333091 15 H 0.362106 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.196222 2 C 0.380086 6 C 0.407034 10 C 0.380086 14 O 0.029016 Electronic spatial extent (au): = 415.2258 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2998 Y= -1.4388 Z= 0.0000 Tot= 1.9390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0058 YY= -22.7186 ZZ= -24.0900 XY= 3.0994 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7343 YY= 1.5529 ZZ= 0.1815 XY= 3.0994 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7225 YYY= 1.4109 ZZZ= 0.0000 XYY= -2.5090 XXY= -5.9892 XXZ= 0.0000 XZZ= 0.4739 YZZ= -1.8927 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.0622 YYYY= -159.9140 ZZZZ= -159.8357 XXXY= 10.9972 XXXZ= 0.0000 YYYX= 5.2732 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.9094 XXZZ= -53.7195 YYZZ= -53.8145 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.1910 N-N= 2.140537537514D+02 E-N=-1.000234257292D+03 KE= 2.476787195153D+02 Symmetry A' KE= 1.986057374976D+02 Symmetry A" KE= 4.907298201776D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000046315 0.000109255 0.000000000 2 6 0.000015676 0.000038275 -0.000098613 3 1 0.000009326 0.000016459 0.000046057 4 1 -0.000041841 -0.000002780 0.000020694 5 1 0.000008478 -0.000047471 0.000009896 6 6 0.000024451 -0.000169182 0.000000000 7 1 0.000006023 0.000030977 0.000030397 8 1 0.000006023 0.000030977 -0.000030397 9 1 -0.000045914 0.000038684 0.000000000 10 6 0.000015676 0.000038275 0.000098613 11 1 0.000009326 0.000016459 -0.000046057 12 1 0.000008478 -0.000047471 -0.000009896 13 1 -0.000041841 -0.000002780 -0.000020694 14 8 -0.000095076 -0.000027420 0.000000000 15 1 0.000074902 -0.000022258 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169182 RMS 0.000048003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118893 RMS 0.000026267 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00291 0.00315 0.00315 0.00943 0.04043 Eigenvalues --- 0.05850 0.05951 0.05951 0.05989 0.05989 Eigenvalues --- 0.05998 0.06075 0.06885 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16161 0.16626 Eigenvalues --- 0.31767 0.31955 0.31955 0.34704 0.34704 Eigenvalues --- 0.34745 0.34745 0.34859 0.34946 0.34946 Eigenvalues --- 0.34962 0.34962 0.41479 0.52265 RFO step: Lambda=-2.18131162D-07 EMin= 2.90987232D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018633 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.34D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84227 -0.00002 0.00000 -0.00005 -0.00005 2.84221 R2 2.84573 -0.00006 0.00000 -0.00020 -0.00020 2.84553 R3 2.84227 -0.00002 0.00000 -0.00005 -0.00005 2.84221 R4 2.69592 -0.00002 0.00000 -0.00005 -0.00005 2.69587 R5 2.05762 0.00005 0.00000 0.00014 0.00014 2.05776 R6 2.06092 0.00004 0.00000 0.00012 0.00012 2.06104 R7 2.06158 0.00005 0.00000 0.00014 0.00014 2.06172 R8 2.05737 0.00004 0.00000 0.00012 0.00012 2.05749 R9 2.05737 0.00004 0.00000 0.00012 0.00012 2.05749 R10 2.05905 0.00005 0.00000 0.00014 0.00014 2.05919 R11 2.05762 0.00005 0.00000 0.00014 0.00014 2.05776 R12 2.06158 0.00005 0.00000 0.00014 0.00014 2.06172 R13 2.06092 0.00004 0.00000 0.00012 0.00012 2.06104 R14 1.84347 0.00004 0.00000 0.00008 0.00008 1.84355 A1 1.94048 0.00000 0.00000 -0.00004 -0.00004 1.94044 A2 1.95874 -0.00001 0.00000 -0.00011 -0.00011 1.95863 A3 1.90785 0.00000 0.00000 0.00005 0.00005 1.90790 A4 1.94048 0.00000 0.00000 -0.00004 -0.00004 1.94044 A5 1.80159 0.00000 0.00000 0.00011 0.00011 1.80170 A6 1.90785 0.00000 0.00000 0.00005 0.00005 1.90790 A7 1.88364 0.00001 0.00000 0.00007 0.00007 1.88371 A8 1.89595 0.00002 0.00000 0.00015 0.00015 1.89610 A9 1.89573 0.00001 0.00000 0.00009 0.00009 1.89582 A10 1.93712 -0.00002 0.00000 -0.00015 -0.00015 1.93697 A11 1.93183 -0.00001 0.00000 -0.00008 -0.00008 1.93175 A12 1.91843 -0.00001 0.00000 -0.00007 -0.00007 1.91836 A13 1.88160 0.00001 0.00000 0.00009 0.00009 1.88169 A14 1.88160 0.00001 0.00000 0.00009 0.00009 1.88169 A15 1.88874 0.00005 0.00000 0.00030 0.00030 1.88904 A16 1.92722 -0.00002 0.00000 -0.00011 -0.00011 1.92711 A17 1.94113 -0.00003 0.00000 -0.00017 -0.00017 1.94096 A18 1.94113 -0.00003 0.00000 -0.00017 -0.00017 1.94096 A19 1.88364 0.00001 0.00000 0.00007 0.00007 1.88371 A20 1.89573 0.00001 0.00000 0.00009 0.00009 1.89582 A21 1.89595 0.00002 0.00000 0.00015 0.00015 1.89610 A22 1.93183 -0.00001 0.00000 -0.00008 -0.00008 1.93175 A23 1.93712 -0.00002 0.00000 -0.00015 -0.00015 1.93697 A24 1.91843 -0.00001 0.00000 -0.00007 -0.00007 1.91836 A25 1.85915 0.00012 0.00000 0.00074 0.00074 1.85990 D1 -1.01882 0.00000 0.00000 -0.00015 -0.00015 -1.01897 D2 1.08288 -0.00001 0.00000 -0.00020 -0.00020 1.08268 D3 -3.11405 0.00000 0.00000 -0.00015 -0.00015 -3.11420 D4 3.07856 0.00000 0.00000 0.00001 0.00001 3.07858 D5 -1.10292 0.00000 0.00000 -0.00004 -0.00004 -1.10296 D6 0.98333 0.00000 0.00000 0.00001 0.00001 0.98334 D7 0.95885 0.00000 0.00000 -0.00001 -0.00001 0.95884 D8 3.06055 0.00000 0.00000 -0.00006 -0.00006 3.06049 D9 -1.13638 0.00000 0.00000 -0.00001 -0.00001 -1.13639 D10 1.00325 0.00001 0.00000 0.00012 0.00012 1.00337 D11 3.08396 0.00000 0.00000 0.00008 0.00008 3.08404 D12 -1.09799 0.00000 0.00000 0.00010 0.00010 -1.09789 D13 -3.08396 0.00000 0.00000 -0.00008 -0.00008 -3.08404 D14 -1.00325 -0.00001 0.00000 -0.00012 -0.00012 -1.00337 D15 1.09799 0.00000 0.00000 -0.00010 -0.00010 1.09789 D16 -1.04036 0.00000 0.00000 0.00002 0.00002 -1.04034 D17 1.04036 0.00000 0.00000 -0.00002 -0.00002 1.04034 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.07856 0.00000 0.00000 -0.00001 -0.00001 -3.07858 D20 -0.98333 0.00000 0.00000 -0.00001 -0.00001 -0.98334 D21 1.10292 0.00000 0.00000 0.00004 0.00004 1.10296 D22 1.01882 0.00000 0.00000 0.00015 0.00015 1.01897 D23 3.11405 0.00000 0.00000 0.00015 0.00015 3.11420 D24 -1.08288 0.00001 0.00000 0.00020 0.00020 -1.08268 D25 -0.95885 0.00000 0.00000 0.00001 0.00001 -0.95884 D26 1.13638 0.00000 0.00000 0.00001 0.00001 1.13639 D27 -3.06055 0.00000 0.00000 0.00006 0.00006 -3.06049 D28 1.07511 0.00000 0.00000 -0.00003 -0.00003 1.07507 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.07511 0.00000 0.00000 0.00003 0.00003 -1.07507 Item Value Threshold Converged? Maximum Force 0.000119 0.000015 NO RMS Force 0.000026 0.000010 NO Maximum Displacement 0.001310 0.000060 NO RMS Displacement 0.000186 0.000040 NO Predicted change in Energy=-1.090654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003698 -0.003597 0.000000 2 6 0 -0.486945 -0.689005 1.248523 3 1 0 -0.046727 -0.177854 2.103321 4 1 0 -1.575736 -0.632522 1.278011 5 1 0 -0.169654 -1.732424 1.218219 6 6 0 -0.378875 1.454705 0.000000 7 1 0 0.046037 1.907932 0.894128 8 1 0 0.046037 1.907932 -0.894128 9 1 0 -1.466145 1.527039 0.000000 10 6 0 -0.486945 -0.689005 -1.248523 11 1 0 -0.046727 -0.177854 -2.103321 12 1 0 -0.169654 -1.732424 -1.218219 13 1 0 -1.575736 -0.632522 -1.278011 14 8 0 1.422584 0.026230 0.000000 15 1 0 1.720199 -0.902830 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504035 0.000000 3 H 2.110965 1.088920 0.000000 4 H 2.121359 1.090654 1.796031 0.000000 5 H 2.121425 1.091016 1.793100 1.786176 0.000000 6 C 1.505789 2.483139 2.683193 2.724391 3.418424 7 H 2.110896 2.674649 2.412727 3.038325 3.661113 8 H 2.110896 3.408681 3.652918 3.715137 4.214348 9 H 2.116978 2.725526 3.057019 2.511777 3.713360 10 C 1.504035 2.497046 3.419053 2.751732 2.697074 11 H 2.110965 3.419053 4.206641 3.738716 3.669390 12 H 2.121425 2.697074 3.669390 3.068878 2.436437 13 H 2.121359 2.751732 3.738716 2.556023 3.068878 14 O 1.426594 2.390957 2.573808 3.325236 2.666861 15 H 1.944336 2.544802 2.841052 3.545358 2.396629 6 7 8 9 10 6 C 0.000000 7 H 1.088775 0.000000 8 H 1.088775 1.788256 0.000000 9 H 1.089674 1.797565 1.797565 0.000000 10 C 2.483139 3.408681 2.674649 2.725526 0.000000 11 H 2.683193 3.652918 2.412727 3.057019 1.088920 12 H 3.418424 4.214348 3.661113 3.713360 1.091016 13 H 2.724391 3.715137 3.038325 2.511777 1.090654 14 O 2.299086 2.497029 2.497029 3.255332 2.390957 15 H 3.156593 3.391558 3.391558 4.007125 2.544802 11 12 13 14 15 11 H 0.000000 12 H 1.793100 0.000000 13 H 1.796031 1.786176 0.000000 14 O 2.573808 2.666861 3.325236 0.000000 15 H 2.841052 2.396629 3.545358 0.975565 0.000000 Stoichiometry C3H10NO(1+) Framework group CS[SG(CH2NO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003515 -0.003762 0.000000 2 6 0 0.451640 -0.712632 -1.248523 3 1 0 0.037716 -0.179965 -2.103321 4 1 0 1.541894 -0.711040 -1.278011 5 1 0 0.082217 -1.738753 -1.218219 6 6 0 0.451640 1.433800 0.000000 7 1 0 0.050087 1.907846 -0.894128 8 1 0 0.050087 1.907846 0.894128 9 1 0 1.541173 1.451299 0.000000 10 6 0 0.451640 -0.712632 1.248523 11 1 0 0.037716 -0.179965 2.103321 12 1 0 0.082217 -1.738753 1.218219 13 1 0 1.541894 -0.711040 1.278011 14 8 0 -1.419457 0.097838 0.000000 15 1 0 -1.763471 -0.815059 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8650070 4.8552055 4.6511493 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 125 basis functions, 210 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.0524372860 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 125 RedAO= T EigKep= 6.11D-03 NBF= 76 49 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 76 49 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 0.000000 0.000000 0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=46649565. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -250.026275907 A.U. after 8 cycles NFock= 8 Conv=0.37D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000025123 0.000001506 0.000000000 2 6 0.000005891 -0.000000974 -0.000014777 3 1 -0.000001943 -0.000000485 0.000002925 4 1 0.000000641 0.000001154 0.000001956 5 1 0.000000065 0.000001689 0.000001341 6 6 0.000030458 -0.000043787 0.000000000 7 1 -0.000002543 0.000006669 0.000000222 8 1 -0.000002543 0.000006669 -0.000000222 9 1 0.000000946 -0.000001366 0.000000000 10 6 0.000005891 -0.000000974 0.000014777 11 1 -0.000001943 -0.000000485 -0.000002925 12 1 0.000000065 0.000001689 -0.000001341 13 1 0.000000641 0.000001154 -0.000001956 14 8 -0.000033814 0.000035685 0.000000000 15 1 -0.000026934 -0.000008145 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043787 RMS 0.000012776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060209 RMS 0.000011147 Search for a local minimum. Step number 2 out of a maximum of 79 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 DE= -9.59D-08 DEPred=-1.09D-07 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.16D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00291 0.00315 0.00315 0.00943 0.04091 Eigenvalues --- 0.05891 0.05930 0.05950 0.05985 0.05988 Eigenvalues --- 0.05995 0.06086 0.06884 0.14222 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16160 0.16547 0.20821 Eigenvalues --- 0.28716 0.31933 0.31955 0.34616 0.34704 Eigenvalues --- 0.34733 0.34745 0.34810 0.34915 0.34946 Eigenvalues --- 0.34962 0.34965 0.44062 0.52392 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.54132872D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89232 0.10768 Iteration 1 RMS(Cart)= 0.00006270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.11D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84221 -0.00001 0.00001 -0.00004 -0.00003 2.84218 R2 2.84553 -0.00004 0.00002 -0.00015 -0.00013 2.84540 R3 2.84221 -0.00001 0.00001 -0.00004 -0.00003 2.84218 R4 2.69587 -0.00006 0.00001 -0.00014 -0.00014 2.69574 R5 2.05776 0.00000 -0.00001 0.00003 0.00002 2.05778 R6 2.06104 0.00000 -0.00001 0.00003 0.00001 2.06105 R7 2.06172 0.00000 -0.00001 0.00003 0.00001 2.06173 R8 2.05749 0.00000 -0.00001 0.00003 0.00002 2.05750 R9 2.05749 0.00000 -0.00001 0.00003 0.00002 2.05750 R10 2.05919 0.00000 -0.00001 0.00003 0.00001 2.05920 R11 2.05776 0.00000 -0.00001 0.00003 0.00002 2.05778 R12 2.06172 0.00000 -0.00001 0.00003 0.00001 2.06173 R13 2.06104 0.00000 -0.00001 0.00003 0.00001 2.06105 R14 1.84355 0.00000 -0.00001 0.00002 0.00001 1.84356 A1 1.94044 0.00000 0.00000 0.00003 0.00003 1.94047 A2 1.95863 -0.00001 0.00001 -0.00003 -0.00002 1.95861 A3 1.90790 0.00000 -0.00001 0.00002 0.00001 1.90791 A4 1.94044 0.00000 0.00000 0.00003 0.00003 1.94047 A5 1.80170 -0.00001 -0.00001 -0.00006 -0.00007 1.80163 A6 1.90790 0.00000 -0.00001 0.00002 0.00001 1.90791 A7 1.88371 0.00000 -0.00001 0.00003 0.00003 1.88373 A8 1.89610 0.00000 -0.00002 0.00004 0.00002 1.89612 A9 1.89582 0.00000 -0.00001 0.00003 0.00002 1.89584 A10 1.93697 0.00000 0.00002 -0.00006 -0.00004 1.93693 A11 1.93175 0.00000 0.00001 -0.00003 -0.00002 1.93173 A12 1.91836 0.00000 0.00001 -0.00001 -0.00001 1.91835 A13 1.88169 0.00001 -0.00001 0.00008 0.00007 1.88176 A14 1.88169 0.00001 -0.00001 0.00008 0.00007 1.88176 A15 1.88904 -0.00001 -0.00003 0.00003 0.00000 1.88903 A16 1.92711 -0.00001 0.00001 -0.00004 -0.00003 1.92708 A17 1.94096 0.00000 0.00002 -0.00006 -0.00005 1.94092 A18 1.94096 0.00000 0.00002 -0.00006 -0.00005 1.94092 A19 1.88371 0.00000 -0.00001 0.00003 0.00003 1.88373 A20 1.89582 0.00000 -0.00001 0.00003 0.00002 1.89584 A21 1.89610 0.00000 -0.00002 0.00004 0.00002 1.89612 A22 1.93175 0.00000 0.00001 -0.00003 -0.00002 1.93173 A23 1.93697 0.00000 0.00002 -0.00006 -0.00004 1.93693 A24 1.91836 0.00000 0.00001 -0.00001 -0.00001 1.91835 A25 1.85990 -0.00005 -0.00008 -0.00012 -0.00020 1.85970 D1 -1.01897 0.00000 0.00002 0.00004 0.00006 -1.01892 D2 1.08268 0.00000 0.00002 0.00001 0.00003 1.08271 D3 -3.11420 0.00000 0.00002 0.00003 0.00005 -3.11415 D4 3.07858 0.00000 0.00000 0.00001 0.00001 3.07858 D5 -1.10296 0.00000 0.00000 -0.00002 -0.00002 -1.10297 D6 0.98334 0.00000 0.00000 0.00000 0.00000 0.98334 D7 0.95884 0.00000 0.00000 -0.00001 -0.00001 0.95883 D8 3.06049 0.00000 0.00001 -0.00004 -0.00003 3.06046 D9 -1.13639 0.00000 0.00000 -0.00001 -0.00001 -1.13641 D10 1.00337 0.00000 -0.00001 -0.00002 -0.00003 1.00334 D11 3.08404 0.00000 -0.00001 0.00002 0.00001 3.08405 D12 -1.09789 0.00000 -0.00001 0.00000 -0.00001 -1.09790 D13 -3.08404 0.00000 0.00001 -0.00002 -0.00001 -3.08405 D14 -1.00337 0.00000 0.00001 0.00002 0.00003 -1.00334 D15 1.09789 0.00000 0.00001 0.00000 0.00001 1.09790 D16 -1.04034 0.00000 0.00000 -0.00002 -0.00002 -1.04036 D17 1.04034 0.00000 0.00000 0.00002 0.00002 1.04036 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.07858 0.00000 0.00000 -0.00001 -0.00001 -3.07858 D20 -0.98334 0.00000 0.00000 0.00000 0.00000 -0.98334 D21 1.10296 0.00000 0.00000 0.00002 0.00002 1.10297 D22 1.01897 0.00000 -0.00002 -0.00004 -0.00006 1.01892 D23 3.11420 0.00000 -0.00002 -0.00003 -0.00005 3.11415 D24 -1.08268 0.00000 -0.00002 -0.00001 -0.00003 -1.08271 D25 -0.95884 0.00000 0.00000 0.00001 0.00001 -0.95883 D26 1.13639 0.00000 0.00000 0.00001 0.00001 1.13641 D27 -3.06049 0.00000 -0.00001 0.00004 0.00003 -3.06046 D28 1.07507 0.00000 0.00000 -0.00001 0.00000 1.07507 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.07507 0.00000 0.00000 0.00001 0.00000 -1.07507 Item Value Threshold Converged? Maximum Force 0.000060 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000409 0.000060 NO RMS Displacement 0.000063 0.000040 NO Predicted change in Energy=-1.453207D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003697 -0.003583 0.000000 2 6 0 -0.486925 -0.689006 1.248502 3 1 0 -0.046740 -0.177859 2.103332 4 1 0 -1.575724 -0.632550 1.278013 5 1 0 -0.169612 -1.732426 1.218210 6 6 0 -0.378818 1.454661 0.000000 7 1 0 0.046065 1.907943 0.894127 8 1 0 0.046065 1.907943 -0.894127 9 1 0 -1.466094 1.527022 0.000000 10 6 0 -0.486925 -0.689006 -1.248502 11 1 0 -0.046740 -0.177859 -2.103332 12 1 0 -0.169612 -1.732426 -1.218210 13 1 0 -1.575724 -0.632550 -1.278013 14 8 0 1.422512 0.026305 0.000000 15 1 0 1.719983 -0.902807 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504018 0.000000 3 H 2.110978 1.088930 0.000000 4 H 2.121364 1.090661 1.796019 0.000000 5 H 2.121429 1.091022 1.793103 1.786184 0.000000 6 C 1.505720 2.483094 2.683170 2.724400 3.418381 7 H 2.110893 2.674660 2.412749 3.038366 3.661124 8 H 2.110893 3.408677 3.652936 3.715171 4.214352 9 H 2.116922 2.725493 3.056990 2.511790 3.713341 10 C 1.504018 2.497003 3.419038 2.751717 2.697050 11 H 2.110978 3.419038 4.206664 3.738720 3.669389 12 H 2.121429 2.697050 3.669389 3.068877 2.436420 13 H 2.121364 2.751717 3.738720 2.556026 3.068877 14 O 1.426523 2.390895 2.573789 3.325181 2.666839 15 H 1.944139 2.544584 2.840927 3.545143 2.396429 6 7 8 9 10 6 C 0.000000 7 H 1.088785 0.000000 8 H 1.088785 1.788253 0.000000 9 H 1.089681 1.797551 1.797551 0.000000 10 C 2.483094 3.408677 2.674660 2.725493 0.000000 11 H 2.683170 3.652936 2.412749 3.056990 1.088930 12 H 3.418381 4.214352 3.661124 3.713341 1.091022 13 H 2.724400 3.715171 3.038366 2.511790 1.090661 14 O 2.298912 2.496924 2.496924 3.255180 2.390895 15 H 3.156362 3.391427 3.391427 4.006888 2.544584 11 12 13 14 15 11 H 0.000000 12 H 1.793103 0.000000 13 H 1.796019 1.786184 0.000000 14 O 2.573789 2.666839 3.325181 0.000000 15 H 2.840927 2.396429 3.545143 0.975570 0.000000 Stoichiometry C3H10NO(1+) Framework group CS[SG(CH2NO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003514 -0.003757 0.000000 2 6 0 0.451606 -0.712649 -1.248502 3 1 0 0.037725 -0.179980 -2.103332 4 1 0 1.541866 -0.711104 -1.278013 5 1 0 0.082142 -1.738763 -1.218210 6 6 0 0.451606 1.433743 0.000000 7 1 0 0.050093 1.907849 -0.894127 8 1 0 0.050093 1.907849 0.894127 9 1 0 1.541147 1.451249 0.000000 10 6 0 0.451606 -0.712649 1.248502 11 1 0 0.037725 -0.179980 2.103332 12 1 0 0.082142 -1.738763 1.218210 13 1 0 1.541866 -0.711104 1.278013 14 8 0 -1.419380 0.097926 0.000000 15 1 0 -1.763269 -0.815024 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8653580 4.8555134 4.6512153 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 125 basis functions, 210 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.0570345164 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 125 RedAO= T EigKep= 6.11D-03 NBF= 76 49 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 76 49 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 0.000000 0.000000 0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=46649565. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -250.026275921 A.U. after 7 cycles NFock= 7 Conv=0.49D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000005574 0.000012378 0.000000000 2 6 -0.000003527 -0.000003747 0.000004805 3 1 -0.000001938 -0.000001999 -0.000004359 4 1 0.000005061 0.000000072 -0.000000871 5 1 -0.000000789 0.000005489 -0.000000732 6 6 -0.000005848 -0.000003111 0.000000000 7 1 -0.000002216 -0.000001675 -0.000003647 8 1 -0.000002216 -0.000001675 0.000003647 9 1 0.000004092 0.000001384 0.000000000 10 6 -0.000003527 -0.000003747 -0.000004805 11 1 -0.000001938 -0.000001999 0.000004359 12 1 -0.000000789 0.000005489 0.000000732 13 1 0.000005061 0.000000072 0.000000871 14 8 0.000002172 -0.000011769 0.000000000 15 1 0.000000827 0.000004838 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012378 RMS 0.000004011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005484 RMS 0.000002280 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-08 DEPred=-1.45D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 3.57D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00291 0.00315 0.00315 0.00943 0.04107 Eigenvalues --- 0.05849 0.05949 0.05973 0.05987 0.05995 Eigenvalues --- 0.06015 0.06143 0.06884 0.14049 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16092 0.16160 0.16616 0.21457 Eigenvalues --- 0.28978 0.31938 0.31955 0.34704 0.34725 Eigenvalues --- 0.34745 0.34804 0.34902 0.34946 0.34958 Eigenvalues --- 0.34962 0.36539 0.43496 0.52430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90864 0.08257 0.00879 Iteration 1 RMS(Cart)= 0.00002264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84218 0.00000 0.00000 -0.00001 0.00000 2.84218 R2 2.84540 0.00000 0.00001 -0.00003 -0.00002 2.84538 R3 2.84218 0.00000 0.00000 -0.00001 0.00000 2.84218 R4 2.69574 0.00000 0.00001 -0.00001 0.00000 2.69574 R5 2.05778 -0.00001 0.00000 -0.00001 -0.00001 2.05777 R6 2.06105 -0.00001 0.00000 -0.00001 -0.00001 2.06104 R7 2.06173 -0.00001 0.00000 -0.00001 -0.00001 2.06172 R8 2.05750 0.00000 0.00000 -0.00001 -0.00001 2.05749 R9 2.05750 0.00000 0.00000 -0.00001 -0.00001 2.05749 R10 2.05920 0.00000 0.00000 -0.00001 -0.00001 2.05919 R11 2.05778 -0.00001 0.00000 -0.00001 -0.00001 2.05777 R12 2.06173 -0.00001 0.00000 -0.00001 -0.00001 2.06172 R13 2.06105 -0.00001 0.00000 -0.00001 -0.00001 2.06104 R14 1.84356 0.00000 0.00000 -0.00001 -0.00001 1.84355 A1 1.94047 0.00000 0.00000 -0.00001 -0.00001 1.94047 A2 1.95861 0.00000 0.00000 -0.00003 -0.00002 1.95859 A3 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A4 1.94047 0.00000 0.00000 -0.00001 -0.00001 1.94047 A5 1.80163 0.00000 0.00001 0.00004 0.00005 1.80167 A6 1.90791 0.00000 0.00000 0.00000 0.00000 1.90791 A7 1.88373 0.00000 0.00000 0.00000 0.00000 1.88373 A8 1.89612 0.00000 0.00000 0.00000 0.00000 1.89611 A9 1.89584 0.00000 0.00000 -0.00001 -0.00001 1.89583 A10 1.93693 0.00000 0.00001 0.00000 0.00000 1.93693 A11 1.93173 0.00000 0.00000 0.00000 0.00000 1.93174 A12 1.91835 0.00000 0.00000 0.00000 0.00001 1.91836 A13 1.88176 0.00000 -0.00001 0.00001 0.00000 1.88176 A14 1.88176 0.00000 -0.00001 0.00001 0.00000 1.88176 A15 1.88903 0.00000 0.00000 0.00002 0.00001 1.88905 A16 1.92708 0.00000 0.00000 -0.00001 0.00000 1.92707 A17 1.94092 0.00000 0.00001 -0.00001 -0.00001 1.94091 A18 1.94092 0.00000 0.00001 -0.00001 -0.00001 1.94091 A19 1.88373 0.00000 0.00000 0.00000 0.00000 1.88373 A20 1.89584 0.00000 0.00000 -0.00001 -0.00001 1.89583 A21 1.89612 0.00000 0.00000 0.00000 0.00000 1.89611 A22 1.93173 0.00000 0.00000 0.00000 0.00000 1.93174 A23 1.93693 0.00000 0.00001 0.00000 0.00000 1.93693 A24 1.91835 0.00000 0.00000 0.00000 0.00001 1.91836 A25 1.85970 0.00000 0.00001 0.00000 0.00001 1.85971 D1 -1.01892 0.00000 0.00000 0.00000 0.00000 -1.01892 D2 1.08271 0.00000 0.00000 0.00000 0.00000 1.08271 D3 -3.11415 0.00000 0.00000 0.00000 0.00000 -3.11416 D4 3.07858 0.00000 0.00000 0.00003 0.00003 3.07861 D5 -1.10297 0.00000 0.00000 0.00003 0.00003 -1.10294 D6 0.98334 0.00000 0.00000 0.00003 0.00003 0.98338 D7 0.95883 0.00000 0.00000 0.00005 0.00005 0.95888 D8 3.06046 0.00000 0.00000 0.00004 0.00005 3.06051 D9 -1.13641 0.00000 0.00000 0.00005 0.00005 -1.13636 D10 1.00334 0.00000 0.00000 0.00002 0.00002 1.00336 D11 3.08405 0.00000 0.00000 0.00002 0.00002 3.08407 D12 -1.09790 0.00000 0.00000 0.00002 0.00002 -1.09788 D13 -3.08405 0.00000 0.00000 -0.00002 -0.00002 -3.08407 D14 -1.00334 0.00000 0.00000 -0.00002 -0.00002 -1.00336 D15 1.09790 0.00000 0.00000 -0.00002 -0.00002 1.09788 D16 -1.04036 0.00000 0.00000 0.00000 0.00000 -1.04036 D17 1.04036 0.00000 0.00000 0.00000 0.00000 1.04036 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.07858 0.00000 0.00000 -0.00003 -0.00003 -3.07861 D20 -0.98334 0.00000 0.00000 -0.00003 -0.00003 -0.98338 D21 1.10297 0.00000 0.00000 -0.00003 -0.00003 1.10294 D22 1.01892 0.00000 0.00000 0.00000 0.00000 1.01892 D23 3.11415 0.00000 0.00000 0.00000 0.00000 3.11416 D24 -1.08271 0.00000 0.00000 0.00000 0.00000 -1.08271 D25 -0.95883 0.00000 0.00000 -0.00005 -0.00005 -0.95888 D26 1.13641 0.00000 0.00000 -0.00005 -0.00005 1.13636 D27 -3.06046 0.00000 0.00000 -0.00004 -0.00005 -3.06051 D28 1.07507 0.00000 0.00000 -0.00001 -0.00001 1.07506 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.07507 0.00000 0.00000 0.00001 0.00001 -1.07506 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000072 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-8.511701D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003678 -0.003573 0.000000 2 6 0 -0.486924 -0.689000 1.248491 3 1 0 -0.046765 -0.177849 2.103324 4 1 0 -1.575718 -0.632553 1.277975 5 1 0 -0.169599 -1.732407 1.218200 6 6 0 -0.378821 1.454657 0.000000 7 1 0 0.046051 1.907946 0.894121 8 1 0 0.046051 1.907946 -0.894121 9 1 0 -1.466092 1.527013 0.000000 10 6 0 -0.486924 -0.689000 -1.248491 11 1 0 -0.046765 -0.177849 -2.103324 12 1 0 -0.169599 -1.732407 -1.218200 13 1 0 -1.575718 -0.632553 -1.277975 14 8 0 1.422532 0.026272 0.000000 15 1 0 1.719981 -0.902842 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504017 0.000000 3 H 2.110972 1.088924 0.000000 4 H 2.121354 1.090654 1.796010 0.000000 5 H 2.121417 1.091015 1.793093 1.786176 0.000000 6 C 1.505712 2.483078 2.683153 2.724376 3.418357 7 H 2.110884 2.674652 2.412743 3.038356 3.661107 8 H 2.110884 3.408661 3.652921 3.715140 4.214330 9 H 2.116920 2.725475 3.056962 2.511765 3.713318 10 C 1.504017 2.496982 3.419017 2.751670 2.697028 11 H 2.110972 3.419017 4.206648 3.738667 3.669368 12 H 2.121417 2.697028 3.669368 3.068834 2.436400 13 H 2.121354 2.751670 3.738667 2.555950 3.068834 14 O 1.426522 2.390892 2.573805 3.325172 2.666804 15 H 1.944141 2.544581 2.840947 3.545124 2.396393 6 7 8 9 10 6 C 0.000000 7 H 1.088779 0.000000 8 H 1.088779 1.788242 0.000000 9 H 1.089676 1.797536 1.797536 0.000000 10 C 2.483078 3.408661 2.674652 2.725475 0.000000 11 H 2.683153 3.652921 2.412743 3.056962 1.088924 12 H 3.418357 4.214330 3.661107 3.713318 1.091015 13 H 2.724376 3.715140 3.038356 2.511765 1.090654 14 O 2.298946 2.496967 2.496967 3.255207 2.390892 15 H 3.156386 3.391463 3.391463 4.006901 2.544581 11 12 13 14 15 11 H 0.000000 12 H 1.793093 0.000000 13 H 1.796010 1.786176 0.000000 14 O 2.573805 2.666804 3.325172 0.000000 15 H 2.840947 2.396393 3.545124 0.975566 0.000000 Stoichiometry C3H10NO(1+) Framework group CS[SG(CH2NO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003501 -0.003744 0.000000 2 6 0 0.451613 -0.712639 -1.248491 3 1 0 0.037757 -0.179969 -2.103324 4 1 0 1.541867 -0.711101 -1.277975 5 1 0 0.082138 -1.738741 -1.218200 6 6 0 0.451613 1.433741 0.000000 7 1 0 0.050110 1.907854 -0.894121 8 1 0 0.050110 1.907854 0.894121 9 1 0 1.541148 1.451245 0.000000 10 6 0 0.451613 -0.712639 1.248491 11 1 0 0.037757 -0.179969 2.103324 12 1 0 0.082138 -1.738741 1.218200 13 1 0 1.541867 -0.711101 1.277975 14 8 0 -1.419395 0.097895 0.000000 15 1 0 -1.763262 -0.815059 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8653501 4.8554992 4.6512930 Standard basis: 6-31G(d,p) (6D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 76 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 125 basis functions, 210 primitive gaussians, 125 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 214.0575731525 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 125 RedAO= T EigKep= 6.11D-03 NBF= 76 49 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 76 49 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 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=46649565. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -250.026275922 A.U. after 6 cycles NFock= 6 Conv=0.61D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000745 0.000003158 0.000000000 2 6 -0.000001249 -0.000001403 0.000002715 3 1 -0.000000093 -0.000000328 -0.000000366 4 1 0.000000706 -0.000000027 -0.000000135 5 1 0.000000035 0.000000628 0.000000031 6 6 0.000000966 -0.000001362 0.000000000 7 1 -0.000000273 0.000000235 -0.000000208 8 1 -0.000000273 0.000000235 0.000000208 9 1 0.000000486 -0.000000445 0.000000000 10 6 -0.000001249 -0.000001403 -0.000002715 11 1 -0.000000093 -0.000000328 0.000000366 12 1 0.000000035 0.000000628 -0.000000031 13 1 0.000000706 -0.000000027 0.000000135 14 8 -0.000000638 -0.000000916 0.000000000 15 1 0.000000190 0.000001354 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003158 RMS 0.000000958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002590 RMS 0.000000573 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.61D-10 DEPred=-8.51D-10 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.69D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00291 0.00315 0.00317 0.00943 0.04125 Eigenvalues --- 0.05897 0.05949 0.05984 0.05987 0.05995 Eigenvalues --- 0.06010 0.06458 0.06884 0.13948 0.15785 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16160 0.16234 0.16866 0.20995 Eigenvalues --- 0.28726 0.30664 0.31955 0.34704 0.34723 Eigenvalues --- 0.34745 0.34779 0.34874 0.34941 0.34946 Eigenvalues --- 0.34962 0.36863 0.43534 0.51991 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99921 -0.00186 0.00135 0.00130 Iteration 1 RMS(Cart)= 0.00000367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.30D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84218 0.00000 0.00000 0.00001 0.00001 2.84219 R2 2.84538 0.00000 0.00000 -0.00001 -0.00001 2.84538 R3 2.84218 0.00000 0.00000 0.00001 0.00001 2.84219 R4 2.69574 0.00000 0.00000 0.00000 0.00000 2.69573 R5 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.06104 0.00000 0.00000 0.00000 0.00000 2.06103 R7 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R8 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R9 2.05749 0.00000 0.00000 0.00000 0.00000 2.05749 R10 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R11 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R12 2.06172 0.00000 0.00000 0.00000 0.00000 2.06172 R13 2.06104 0.00000 0.00000 0.00000 0.00000 2.06103 R14 1.84355 0.00000 0.00000 0.00000 0.00000 1.84355 A1 1.94047 0.00000 0.00000 0.00000 0.00000 1.94047 A2 1.95859 0.00000 0.00000 0.00000 0.00000 1.95859 A3 1.90791 0.00000 0.00000 0.00000 0.00000 1.90792 A4 1.94047 0.00000 0.00000 0.00000 0.00000 1.94047 A5 1.80167 0.00000 0.00000 0.00000 0.00000 1.80167 A6 1.90791 0.00000 0.00000 0.00000 0.00000 1.90792 A7 1.88373 0.00000 0.00000 0.00000 0.00000 1.88373 A8 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A9 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A10 1.93693 0.00000 0.00000 0.00000 0.00000 1.93693 A11 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A12 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A13 1.88176 0.00000 0.00000 0.00000 0.00000 1.88176 A14 1.88176 0.00000 0.00000 0.00000 0.00000 1.88176 A15 1.88905 0.00000 0.00000 0.00000 0.00000 1.88904 A16 1.92707 0.00000 0.00000 0.00000 0.00000 1.92707 A17 1.94091 0.00000 0.00000 0.00000 0.00000 1.94091 A18 1.94091 0.00000 0.00000 0.00000 0.00000 1.94091 A19 1.88373 0.00000 0.00000 0.00000 0.00000 1.88373 A20 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A21 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A22 1.93174 0.00000 0.00000 0.00000 0.00000 1.93174 A23 1.93693 0.00000 0.00000 0.00000 0.00000 1.93693 A24 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A25 1.85971 0.00000 0.00000 0.00001 0.00001 1.85971 D1 -1.01892 0.00000 0.00000 0.00000 0.00000 -1.01892 D2 1.08271 0.00000 0.00000 0.00000 0.00000 1.08271 D3 -3.11416 0.00000 0.00000 0.00000 0.00000 -3.11416 D4 3.07861 0.00000 0.00000 0.00000 0.00000 3.07861 D5 -1.10294 0.00000 0.00000 0.00000 0.00000 -1.10294 D6 0.98338 0.00000 0.00000 0.00000 0.00000 0.98338 D7 0.95888 0.00000 0.00000 0.00000 0.00000 0.95888 D8 3.06051 0.00000 0.00000 0.00000 0.00000 3.06051 D9 -1.13636 0.00000 0.00000 0.00000 0.00000 -1.13636 D10 1.00336 0.00000 0.00000 0.00000 0.00000 1.00336 D11 3.08407 0.00000 0.00000 0.00000 0.00000 3.08407 D12 -1.09788 0.00000 0.00000 0.00000 0.00000 -1.09788 D13 -3.08407 0.00000 0.00000 0.00000 0.00000 -3.08407 D14 -1.00336 0.00000 0.00000 0.00000 0.00000 -1.00336 D15 1.09788 0.00000 0.00000 0.00000 0.00000 1.09788 D16 -1.04036 0.00000 0.00000 0.00000 0.00000 -1.04036 D17 1.04036 0.00000 0.00000 0.00000 0.00000 1.04036 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -3.07861 0.00000 0.00000 0.00000 0.00000 -3.07861 D20 -0.98338 0.00000 0.00000 0.00000 0.00000 -0.98338 D21 1.10294 0.00000 0.00000 0.00000 0.00000 1.10294 D22 1.01892 0.00000 0.00000 0.00000 0.00000 1.01892 D23 3.11416 0.00000 0.00000 0.00000 0.00000 3.11416 D24 -1.08271 0.00000 0.00000 0.00000 0.00000 -1.08271 D25 -0.95888 0.00000 0.00000 0.00000 0.00000 -0.95888 D26 1.13636 0.00000 0.00000 0.00000 0.00000 1.13636 D27 -3.06051 0.00000 0.00000 0.00000 0.00000 -3.06051 D28 1.07506 0.00000 0.00000 0.00000 0.00000 1.07506 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -1.07506 0.00000 0.00000 0.00000 0.00000 -1.07506 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-4.174196D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5057 -DE/DX = 0.0 ! ! R3 R(1,10) 1.504 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4265 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.091 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0888 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0888 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0889 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0907 -DE/DX = 0.0 ! ! R14 R(14,15) 0.9756 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.1805 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.2189 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3154 -DE/DX = 0.0 ! ! A4 A(6,1,10) 111.1805 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.2282 -DE/DX = 0.0 ! ! A6 A(10,1,14) 109.3154 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.9299 -DE/DX = 0.0 ! ! A8 A(1,2,4) 108.6393 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.6233 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.978 -DE/DX = 0.0 ! ! A11 A(3,2,5) 110.6803 -DE/DX = 0.0 ! ! A12 A(4,2,5) 109.9137 -DE/DX = 0.0 ! ! A13 A(1,6,7) 107.8168 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.8168 -DE/DX = 0.0 ! ! A15 A(1,6,9) 108.2344 -DE/DX = 0.0 ! ! A16 A(7,6,8) 110.4131 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.206 -DE/DX = 0.0 ! ! A18 A(8,6,9) 111.206 -DE/DX = 0.0 ! ! A19 A(1,10,11) 107.9299 -DE/DX = 0.0 ! ! A20 A(1,10,12) 108.6233 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.6393 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6803 -DE/DX = 0.0 ! ! A23 A(11,10,13) 110.978 -DE/DX = 0.0 ! ! A24 A(12,10,13) 109.9137 -DE/DX = 0.0 ! ! A25 A(1,14,15) 106.5533 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.3797 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 62.0348 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -178.428 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 176.3916 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) -63.1939 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 56.3433 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 54.9398 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 175.3543 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -65.1085 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 57.4881 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 176.7042 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -62.9038 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -176.7042 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -57.4881 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 62.9038 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) -59.608 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 59.608 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) 180.0 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -176.3916 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -56.3433 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 63.1939 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 58.3797 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 178.428 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -62.0348 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -54.9398 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 65.1085 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -175.3543 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) 61.5961 -DE/DX = 0.0 ! ! D29 D(6,1,14,15) 180.0 -DE/DX = 0.0 ! ! D30 D(10,1,14,15) -61.5961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003678 -0.003573 0.000000 2 6 0 -0.486924 -0.689000 1.248491 3 1 0 -0.046765 -0.177849 2.103324 4 1 0 -1.575718 -0.632553 1.277975 5 1 0 -0.169599 -1.732407 1.218200 6 6 0 -0.378821 1.454657 0.000000 7 1 0 0.046051 1.907946 0.894121 8 1 0 0.046051 1.907946 -0.894121 9 1 0 -1.466092 1.527013 0.000000 10 6 0 -0.486924 -0.689000 -1.248491 11 1 0 -0.046765 -0.177849 -2.103324 12 1 0 -0.169599 -1.732407 -1.218200 13 1 0 -1.575718 -0.632553 -1.277975 14 8 0 1.422532 0.026272 0.000000 15 1 0 1.719981 -0.902842 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.504017 0.000000 3 H 2.110972 1.088924 0.000000 4 H 2.121354 1.090654 1.796010 0.000000 5 H 2.121417 1.091015 1.793093 1.786176 0.000000 6 C 1.505712 2.483078 2.683153 2.724376 3.418357 7 H 2.110884 2.674652 2.412743 3.038356 3.661107 8 H 2.110884 3.408661 3.652921 3.715140 4.214330 9 H 2.116920 2.725475 3.056962 2.511765 3.713318 10 C 1.504017 2.496982 3.419017 2.751670 2.697028 11 H 2.110972 3.419017 4.206648 3.738667 3.669368 12 H 2.121417 2.697028 3.669368 3.068834 2.436400 13 H 2.121354 2.751670 3.738667 2.555950 3.068834 14 O 1.426522 2.390892 2.573805 3.325172 2.666804 15 H 1.944141 2.544581 2.840947 3.545124 2.396393 6 7 8 9 10 6 C 0.000000 7 H 1.088779 0.000000 8 H 1.088779 1.788242 0.000000 9 H 1.089676 1.797536 1.797536 0.000000 10 C 2.483078 3.408661 2.674652 2.725475 0.000000 11 H 2.683153 3.652921 2.412743 3.056962 1.088924 12 H 3.418357 4.214330 3.661107 3.713318 1.091015 13 H 2.724376 3.715140 3.038356 2.511765 1.090654 14 O 2.298946 2.496967 2.496967 3.255207 2.390892 15 H 3.156386 3.391463 3.391463 4.006901 2.544581 11 12 13 14 15 11 H 0.000000 12 H 1.793093 0.000000 13 H 1.796010 1.786176 0.000000 14 O 2.573805 2.666804 3.325172 0.000000 15 H 2.840947 2.396393 3.545124 0.975566 0.000000 Stoichiometry C3H10NO(1+) Framework group CS[SG(CH2NO),X(C2H8)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003501 -0.003744 0.000000 2 6 0 0.451613 -0.712639 -1.248491 3 1 0 0.037757 -0.179969 -2.103324 4 1 0 1.541867 -0.711101 -1.277975 5 1 0 0.082138 -1.738741 -1.218200 6 6 0 0.451613 1.433741 0.000000 7 1 0 0.050110 1.907854 -0.894121 8 1 0 0.050110 1.907854 0.894121 9 1 0 1.541148 1.451245 0.000000 10 6 0 0.451613 -0.712639 1.248491 11 1 0 0.037757 -0.179969 2.103324 12 1 0 0.082138 -1.738741 1.218200 13 1 0 1.541867 -0.711101 1.277975 14 8 0 -1.419395 0.097895 0.000000 15 1 0 -1.763262 -0.815059 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8653501 4.8554992 4.6512930 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.40982 -14.70918 -10.42890 -10.42889 -10.42201 Alpha occ. eigenvalues -- -1.32606 -1.12353 -0.94693 -0.94576 -0.84718 Alpha occ. eigenvalues -- -0.76306 -0.71648 -0.71516 -0.64751 -0.62950 Alpha occ. eigenvalues -- -0.61686 -0.59765 -0.59764 -0.59090 -0.58430 Alpha occ. eigenvalues -- -0.52093 Alpha virt. eigenvalues -- -0.15278 -0.14119 -0.08734 -0.07212 -0.06240 Alpha virt. eigenvalues -- -0.04980 -0.03671 -0.02911 -0.02821 -0.01351 Alpha virt. eigenvalues -- -0.00847 -0.00146 0.00875 0.03402 0.27610 Alpha virt. eigenvalues -- 0.27888 0.31297 0.33609 0.33645 0.36020 Alpha virt. eigenvalues -- 0.46989 0.47007 0.48158 0.54263 0.56035 Alpha virt. eigenvalues -- 0.57477 0.59878 0.64215 0.67063 0.67421 Alpha virt. eigenvalues -- 0.68837 0.69100 0.71631 0.73095 0.73827 Alpha virt. eigenvalues -- 0.75538 0.76302 0.80666 0.80773 0.89817 Alpha virt. eigenvalues -- 1.03060 1.06188 1.16455 1.18996 1.29204 Alpha virt. eigenvalues -- 1.33744 1.34406 1.36648 1.47015 1.56549 Alpha virt. eigenvalues -- 1.62169 1.62845 1.64440 1.66220 1.68331 Alpha virt. eigenvalues -- 1.72109 1.80034 1.80893 1.82009 1.82372 Alpha virt. eigenvalues -- 1.85298 1.86328 1.87689 1.88497 1.90047 Alpha virt. eigenvalues -- 1.91571 1.98778 2.03364 2.07829 2.10627 Alpha virt. eigenvalues -- 2.12048 2.19887 2.20953 2.29971 2.39618 Alpha virt. eigenvalues -- 2.40817 2.42011 2.43640 2.44139 2.46871 Alpha virt. eigenvalues -- 2.48703 2.58292 2.60084 2.64932 2.67542 Alpha virt. eigenvalues -- 2.73246 2.73267 2.74677 2.84672 2.96819 Alpha virt. eigenvalues -- 3.02405 3.03284 3.17747 3.19507 3.20780 Alpha virt. eigenvalues -- 3.21190 3.23809 3.28237 3.29793 3.61724 Alpha virt. eigenvalues -- 3.98820 4.29903 4.30074 4.32360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.656745 0.231722 -0.025925 -0.026443 -0.026178 0.234669 2 C 0.231722 4.942810 0.387834 0.376036 0.385159 -0.044198 3 H -0.025925 0.387834 0.471761 -0.019779 -0.022342 -0.003491 4 H -0.026443 0.376036 -0.019779 0.499143 -0.022189 -0.001950 5 H -0.026178 0.385159 -0.022342 -0.022189 0.502934 0.003759 6 C 0.234669 -0.044198 -0.003491 -0.001950 0.003759 4.928440 7 H -0.024685 -0.003685 0.003436 -0.000044 0.000003 0.387460 8 H -0.024685 0.003705 -0.000003 -0.000069 -0.000189 0.387460 9 H -0.027612 -0.001641 -0.000137 0.001385 -0.000015 0.382903 10 C 0.231722 -0.045418 0.003771 -0.000133 -0.003951 -0.044198 11 H -0.025925 0.003771 -0.000175 -0.000083 -0.000014 -0.003491 12 H -0.026178 -0.003951 -0.000014 -0.000144 0.003574 0.003759 13 H -0.026443 -0.000133 -0.000083 0.000286 -0.000144 -0.001950 14 O 0.093454 -0.036961 0.001279 0.003407 -0.002471 -0.055544 15 H -0.018162 -0.001929 -0.000705 -0.000066 0.004112 0.005131 7 8 9 10 11 12 1 N -0.024685 -0.024685 -0.027612 0.231722 -0.025925 -0.026178 2 C -0.003685 0.003705 -0.001641 -0.045418 0.003771 -0.003951 3 H 0.003436 -0.000003 -0.000137 0.003771 -0.000175 -0.000014 4 H -0.000044 -0.000069 0.001385 -0.000133 -0.000083 -0.000144 5 H 0.000003 -0.000189 -0.000015 -0.003951 -0.000014 0.003574 6 C 0.387460 0.387460 0.382903 -0.044198 -0.003491 0.003759 7 H 0.474894 -0.020316 -0.021689 0.003705 -0.000003 -0.000189 8 H -0.020316 0.474894 -0.021689 -0.003685 0.003436 0.000003 9 H -0.021689 -0.021689 0.501242 -0.001641 -0.000137 -0.000015 10 C 0.003705 -0.003685 -0.001641 4.942810 0.387834 0.385159 11 H -0.000003 0.003436 -0.000137 0.387834 0.471761 -0.022342 12 H -0.000189 0.000003 -0.000015 0.385159 -0.022342 0.502934 13 H -0.000069 -0.000044 0.001385 0.376036 -0.019779 -0.022189 14 O 0.000571 0.000571 0.003599 -0.036961 0.001279 -0.002471 15 H -0.000086 -0.000086 -0.000285 -0.001929 -0.000705 0.004112 13 14 15 1 N -0.026443 0.093454 -0.018162 2 C -0.000133 -0.036961 -0.001929 3 H -0.000083 0.001279 -0.000705 4 H 0.000286 0.003407 -0.000066 5 H -0.000144 -0.002471 0.004112 6 C -0.001950 -0.055544 0.005131 7 H -0.000069 0.000571 -0.000086 8 H -0.000044 0.000571 -0.000086 9 H 0.001385 0.003599 -0.000285 10 C 0.376036 -0.036961 -0.001929 11 H -0.019779 0.001279 -0.000705 12 H -0.022189 -0.002471 0.004112 13 H 0.499143 0.003407 -0.000066 14 O 0.003407 8.086643 0.273336 15 H -0.000066 0.273336 0.375179 Mulliken charges: 1 1 N -0.196077 2 C -0.193122 3 H 0.204570 4 H 0.190643 5 H 0.177953 6 C -0.178760 7 H 0.200697 8 H 0.200697 9 H 0.184346 10 C -0.193122 11 H 0.204570 12 H 0.177953 13 H 0.190643 14 O -0.333139 15 H 0.362148 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.196077 2 C 0.380044 6 C 0.406980 10 C 0.380044 14 O 0.029009 Electronic spatial extent (au): = 415.2138 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2990 Y= -1.4390 Z= 0.0000 Tot= 1.9385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0023 YY= -22.7195 ZZ= -24.0906 XY= 3.1007 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7315 YY= 1.5513 ZZ= 0.1802 XY= 3.1007 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7327 YYY= 1.4119 ZZZ= 0.0000 XYY= -2.5075 XXY= -5.9914 XXZ= 0.0000 XZZ= 0.4749 YZZ= -1.8931 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.0418 YYYY= -159.9039 ZZZZ= -159.8253 XXXY= 11.0076 XXXZ= 0.0000 YYYX= 5.2770 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -48.9073 XXZZ= -53.7182 YYZZ= -53.8117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.1908 N-N= 2.140575731525D+02 E-N=-1.000241489358D+03 KE= 2.476781781605D+02 Symmetry A' KE= 1.986053833573D+02 Symmetry A" KE= 4.907279480330D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|C3H10N1O1(1+)|MO M12|20-Oct-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity inte gral=grid=ultrafine scf=conver=9||[N(CH3)3(CH2OH)]+ optimisation||1,1| N,-0.0036778172,-0.003573326,0.|C,-0.4869243554,-0.6889995271,1.248490 8839|H,-0.0467654303,-0.1778492218,2.1033241904|H,-1.5757175231,-0.632 5525146,1.2779750527|H,-0.169598504,-1.7324073405,1.2182001254|C,-0.37 88208804,1.4546567518,-0.0000000197|H,0.0460511816,1.9079455617,0.8941 207724|H,0.0460511816,1.9079455375,-0.894120824|H,-1.4660917023,1.5270 133771,-0.0000000207|C,-0.4869243554,-0.6889995609,-1.2484908653|H,-0. 0467654303,-0.1778492787,-2.1033241856|H,-0.169598504,-1.7324073735,-1 .2182000785|H,-1.5757175231,-0.6325525493,-1.2779750355|O,1.4225318031 ,0.0262719124,-0.0000000004|H,1.7199812293,-0.9028423109,0.0000000122| |Version=EM64W-G09RevD.01|State=1-A'|HF=-250.0262759|RMSD=6.119e-010|R MSF=9.585e-007|Dipole=-0.5389188,-0.5396744,0.|Quadrupole=-1.5130736,1 .3790862,0.1339874,-2.1708328,0.,0.|PG=CS [SG(C1H2N1O1),X(C2H8)]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 17:22:10 2014.