Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1364. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Dec-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3 (CH2OH)_OPT_2.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 0.41477 -0.87392 -1.23541 H 0.42101 -0.23089 -2.11615 H 1.32068 -1.47904 -1.20733 H -0.47195 -1.50385 -1.23604 C 1.57509 0.92183 -0.00001 H 1.54491 1.54461 -0.89465 H 1.54482 1.54475 0.89453 H 2.48299 0.31897 0.00008 C 0.41467 -0.87377 1.23552 H 0.42089 -0.23063 2.11618 H -0.47207 -1.50366 1.23618 H 1.32056 -1.47893 1.20756 C -0.87969 0.84175 -0.0001 H -0.83251 1.47099 0.89796 H -0.8325 1.4708 -0.89829 O -1.93906 -0.05302 -0.00001 N 0.38559 -0.00217 0. H -2.08017 -0.41045 0.88787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.0898 estimate D2E/DX2 ! ! R3 R(1,4) 1.0877 estimate D2E/DX2 ! ! R4 R(1,17) 1.5123 estimate D2E/DX2 ! ! R5 R(5,6) 1.0905 estimate D2E/DX2 ! ! R6 R(5,7) 1.0905 estimate D2E/DX2 ! ! R7 R(5,8) 1.0898 estimate D2E/DX2 ! ! R8 R(5,17) 1.5062 estimate D2E/DX2 ! ! R9 R(9,10) 1.0905 estimate D2E/DX2 ! ! R10 R(9,11) 1.0877 estimate D2E/DX2 ! ! R11 R(9,12) 1.0898 estimate D2E/DX2 ! ! R12 R(9,17) 1.5123 estimate D2E/DX2 ! ! R13 R(13,14) 1.0976 estimate D2E/DX2 ! ! R14 R(13,15) 1.0976 estimate D2E/DX2 ! ! R15 R(13,16) 1.3867 estimate D2E/DX2 ! ! R16 R(13,17) 1.5209 estimate D2E/DX2 ! ! R17 R(16,18) 0.9675 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.0883 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.2238 estimate D2E/DX2 ! ! A3 A(2,1,17) 108.6612 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.8621 estimate D2E/DX2 ! ! A5 A(3,1,17) 108.3649 estimate D2E/DX2 ! ! A6 A(4,1,17) 108.5775 estimate D2E/DX2 ! ! A7 A(6,5,7) 110.2423 estimate D2E/DX2 ! ! A8 A(6,5,8) 109.8184 estimate D2E/DX2 ! ! A9 A(6,5,17) 109.178 estimate D2E/DX2 ! ! A10 A(7,5,8) 109.8183 estimate D2E/DX2 ! ! A11 A(7,5,17) 109.178 estimate D2E/DX2 ! ! A12 A(8,5,17) 108.5755 estimate D2E/DX2 ! ! A13 A(10,9,11) 110.224 estimate D2E/DX2 ! ! A14 A(10,9,12) 110.0882 estimate D2E/DX2 ! ! A15 A(10,9,17) 108.6612 estimate D2E/DX2 ! ! A16 A(11,9,12) 110.8619 estimate D2E/DX2 ! ! A17 A(11,9,17) 108.5773 estimate D2E/DX2 ! ! A18 A(12,9,17) 108.365 estimate D2E/DX2 ! ! A19 A(14,13,15) 109.8253 estimate D2E/DX2 ! ! A20 A(14,13,16) 113.7483 estimate D2E/DX2 ! ! A21 A(14,13,17) 106.3975 estimate D2E/DX2 ! ! A22 A(15,13,16) 113.7484 estimate D2E/DX2 ! ! A23 A(15,13,17) 106.3976 estimate D2E/DX2 ! ! A24 A(16,13,17) 106.1119 estimate D2E/DX2 ! ! A25 A(13,16,18) 110.48 estimate D2E/DX2 ! ! A26 A(1,17,5) 109.7781 estimate D2E/DX2 ! ! A27 A(1,17,9) 109.5606 estimate D2E/DX2 ! ! A28 A(1,17,13) 109.6247 estimate D2E/DX2 ! ! A29 A(5,17,9) 109.7782 estimate D2E/DX2 ! ! A30 A(5,17,13) 108.4573 estimate D2E/DX2 ! ! A31 A(9,17,13) 109.6245 estimate D2E/DX2 ! ! D1 D(2,1,17,5) -57.842 estimate D2E/DX2 ! ! D2 D(2,1,17,9) -178.4647 estimate D2E/DX2 ! ! D3 D(2,1,17,13) 61.1975 estimate D2E/DX2 ! ! D4 D(3,1,17,5) 61.7682 estimate D2E/DX2 ! ! D5 D(3,1,17,9) -58.8544 estimate D2E/DX2 ! ! D6 D(3,1,17,13) -179.1923 estimate D2E/DX2 ! ! D7 D(4,1,17,5) -177.7387 estimate D2E/DX2 ! ! D8 D(4,1,17,9) 61.6387 estimate D2E/DX2 ! ! D9 D(4,1,17,13) -58.6992 estimate D2E/DX2 ! ! D10 D(6,5,17,1) 59.4611 estimate D2E/DX2 ! ! D11 D(6,5,17,9) 179.952 estimate D2E/DX2 ! ! D12 D(6,5,17,13) -60.2935 estimate D2E/DX2 ! ! D13 D(7,5,17,1) -179.9539 estimate D2E/DX2 ! ! D14 D(7,5,17,9) -59.463 estimate D2E/DX2 ! ! D15 D(7,5,17,13) 60.2914 estimate D2E/DX2 ! ! D16 D(8,5,17,1) -60.2465 estimate D2E/DX2 ! ! D17 D(8,5,17,9) 60.2444 estimate D2E/DX2 ! ! D18 D(8,5,17,13) 179.9989 estimate D2E/DX2 ! ! D19 D(10,9,17,1) 178.4619 estimate D2E/DX2 ! ! D20 D(10,9,17,5) 57.8393 estimate D2E/DX2 ! ! D21 D(10,9,17,13) -61.2001 estimate D2E/DX2 ! ! D22 D(11,9,17,1) -61.6412 estimate D2E/DX2 ! ! D23 D(11,9,17,5) 177.7362 estimate D2E/DX2 ! ! D24 D(11,9,17,13) 58.6967 estimate D2E/DX2 ! ! D25 D(12,9,17,1) 58.8516 estimate D2E/DX2 ! ! D26 D(12,9,17,5) -61.771 estimate D2E/DX2 ! ! D27 D(12,9,17,13) 179.1896 estimate D2E/DX2 ! ! D28 D(14,13,16,18) -38.2128 estimate D2E/DX2 ! ! D29 D(15,13,16,18) -164.967 estimate D2E/DX2 ! ! D30 D(17,13,16,18) 78.41 estimate D2E/DX2 ! ! D31 D(14,13,17,1) -178.3835 estimate D2E/DX2 ! ! D32 D(14,13,17,5) -58.533 estimate D2E/DX2 ! ! D33 D(14,13,17,9) 61.3175 estimate D2E/DX2 ! ! D34 D(15,13,17,1) -61.3111 estimate D2E/DX2 ! ! D35 D(15,13,17,5) 58.5393 estimate D2E/DX2 ! ! D36 D(15,13,17,9) 178.3899 estimate D2E/DX2 ! ! D37 D(16,13,17,1) 60.1528 estimate D2E/DX2 ! ! D38 D(16,13,17,5) -179.9967 estimate D2E/DX2 ! ! D39 D(16,13,17,9) -60.1462 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 0.414768 -0.873922 -1.235409 2 1 0 0.421008 -0.230888 -2.116149 3 1 0 1.320684 -1.479040 -1.207329 4 1 0 -0.471950 -1.503849 -1.236044 5 6 0 1.575087 0.921828 -0.000011 6 1 0 1.544911 1.544611 -0.894649 7 1 0 1.544824 1.544746 0.894530 8 1 0 2.482990 0.318971 0.000080 9 6 0 0.414670 -0.873769 1.235520 10 1 0 0.420890 -0.230627 2.116181 11 1 0 -0.472073 -1.503663 1.236183 12 1 0 1.320563 -1.478929 1.207564 13 6 0 -0.879691 0.841750 -0.000098 14 1 0 -0.832507 1.470994 0.897958 15 1 0 -0.832497 1.470803 -0.898288 16 8 0 -1.939060 -0.053024 -0.000007 17 7 0 0.385587 -0.002172 0.000001 18 1 0 -2.080171 -0.410454 0.887871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 H 1.089789 1.786968 0.000000 4 H 1.087694 1.786726 1.793036 0.000000 5 C 2.469264 2.671833 2.699353 3.406178 0.000000 6 H 2.691216 2.430559 3.048034 3.671156 1.090480 7 H 3.415204 3.671516 3.689354 4.230916 1.090480 8 H 2.688302 3.005418 2.457974 3.685423 1.089828 9 C 2.470929 3.412773 2.674832 2.700319 2.469266 10 H 3.412773 4.232330 3.662497 3.695358 2.671814 11 H 2.700338 3.695359 3.030732 2.472227 3.406178 12 H 2.674811 3.662496 2.414893 3.030667 2.699380 13 C 2.478941 2.705558 3.418351 2.682471 2.456084 14 H 3.406696 3.681378 4.215586 3.678812 2.627630 15 H 2.677136 2.439306 3.665142 3.015398 2.627686 16 O 2.782193 3.174841 3.757270 2.405222 3.646857 17 N 1.512295 2.128769 2.124427 2.125608 1.506216 18 H 3.308752 3.913091 4.134919 2.879740 3.990517 6 7 8 9 10 6 H 0.000000 7 H 1.789179 0.000000 8 H 1.784020 1.784018 0.000000 9 C 3.415205 2.691233 2.688287 0.000000 10 H 3.671511 2.430557 3.005362 1.090520 0.000000 11 H 4.230915 3.671158 3.685423 1.087695 1.786729 12 H 3.689367 3.048097 2.457987 1.089790 1.786968 13 C 2.678233 2.678215 3.403075 2.478937 2.705576 14 H 2.978418 2.378477 3.622963 2.677184 2.439382 15 H 2.378556 2.978476 3.623015 3.406696 3.681422 16 O 3.935845 3.935799 4.437669 2.782120 3.174769 17 N 2.130016 2.130016 2.121846 1.512294 2.128769 18 H 4.487859 4.118670 4.705600 2.561201 2.792201 11 12 13 14 15 11 H 0.000000 12 H 1.793035 0.000000 13 C 2.682444 3.418350 0.000000 14 H 3.015442 3.665189 1.097579 0.000000 15 H 3.678766 4.215590 1.097579 1.796246 0.000000 16 O 2.405113 3.757203 1.386681 2.086488 2.086490 17 N 2.125606 2.124429 1.520899 2.111942 2.111944 18 H 1.975451 3.578943 1.948758 2.257568 2.878573 16 17 18 16 O 0.000000 17 N 2.325203 0.000000 18 H 0.967469 2.652352 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 0.416400 -0.694624 1.345353 2 1 0 0.503321 -1.768424 1.176140 3 1 0 1.284754 -0.330672 1.894115 4 1 0 -0.502679 -0.471840 1.882696 5 6 0 1.609764 -0.331047 -0.785600 6 1 0 1.659962 -1.410569 -0.931404 7 1 0 1.568359 0.178267 -1.748944 8 1 0 2.481657 0.007163 -0.226009 9 6 0 0.289913 1.499639 0.216326 10 1 0 0.286718 1.990023 -0.757711 11 1 0 -0.629256 1.723559 0.753047 12 1 0 1.161108 1.813844 0.790726 13 6 0 -0.842455 -0.468572 -0.778166 14 1 0 -0.806463 0.046473 -1.746728 15 1 0 -0.714578 -1.548618 -0.925911 16 8 0 -1.948412 -0.137066 -0.010152 17 7 0 0.372431 0.004450 0.005054 18 1 0 -2.154353 0.803791 -0.101652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5479658 2.7793911 2.7702616 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 287.0286210202 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= 4.71D-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) = -289.388493761 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -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) (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 -- -19.34880 -14.64089 -10.47231 -10.41919 -10.41527 Alpha occ. eigenvalues -- -10.40683 -1.24702 -1.17550 -0.93187 -0.92306 Alpha occ. eigenvalues -- -0.90803 -0.80637 -0.73547 -0.71232 -0.70171 Alpha occ. eigenvalues -- -0.67080 -0.63807 -0.60615 -0.59979 -0.58884 Alpha occ. eigenvalues -- -0.58413 -0.57918 -0.57566 -0.52814 -0.48706 Alpha virt. eigenvalues -- -0.12712 -0.10537 -0.07106 -0.07014 -0.06317 Alpha virt. eigenvalues -- -0.05280 -0.02992 -0.02871 -0.01710 -0.01449 Alpha virt. eigenvalues -- -0.00293 0.00505 0.01007 0.02269 0.03612 Alpha virt. eigenvalues -- 0.04355 0.07307 0.28447 0.29221 0.30171 Alpha virt. eigenvalues -- 0.32158 0.32899 0.37027 0.41236 0.42505 Alpha virt. eigenvalues -- 0.46188 0.53049 0.54738 0.55588 0.57362 Alpha virt. eigenvalues -- 0.59252 0.62093 0.63358 0.66413 0.66628 Alpha virt. eigenvalues -- 0.68553 0.69242 0.70129 0.71813 0.72511 Alpha virt. eigenvalues -- 0.73407 0.73893 0.75534 0.77355 0.78093 Alpha virt. eigenvalues -- 0.84688 0.92298 0.98439 1.03114 1.05797 Alpha virt. eigenvalues -- 1.21488 1.23810 1.27578 1.28370 1.29969 Alpha virt. eigenvalues -- 1.31354 1.40421 1.47745 1.53937 1.59597 Alpha virt. eigenvalues -- 1.61342 1.62414 1.63093 1.65224 1.65607 Alpha virt. eigenvalues -- 1.68644 1.70453 1.72584 1.81355 1.82413 Alpha virt. eigenvalues -- 1.83293 1.83984 1.85906 1.87185 1.88920 Alpha virt. eigenvalues -- 1.90404 1.91348 1.91798 1.92735 1.93138 Alpha virt. eigenvalues -- 2.05574 2.10365 2.11767 2.15789 2.17975 Alpha virt. eigenvalues -- 2.21637 2.22861 2.27459 2.38336 2.40662 Alpha virt. eigenvalues -- 2.42639 2.44385 2.45243 2.45938 2.46921 Alpha virt. eigenvalues -- 2.47727 2.50105 2.54551 2.63369 2.66449 Alpha virt. eigenvalues -- 2.68634 2.69784 2.72313 2.73509 2.74366 Alpha virt. eigenvalues -- 2.75976 2.80261 2.97594 3.03888 3.05031 Alpha virt. eigenvalues -- 3.06365 3.20694 3.21384 3.22436 3.23894 Alpha virt. eigenvalues -- 3.24809 3.28149 3.31163 3.33625 3.79418 Alpha virt. eigenvalues -- 3.99969 4.31526 4.33406 4.33615 4.34006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.939464 0.389616 0.389876 0.389050 -0.042620 -0.003247 2 H 0.389616 0.503534 -0.024027 -0.020944 -0.002711 0.003254 3 H 0.389876 -0.024027 0.507163 -0.022221 -0.003244 -0.000389 4 H 0.389050 -0.020944 -0.022221 0.472248 0.003693 0.000023 5 C -0.042620 -0.002711 -0.003244 0.003693 4.925080 0.390448 6 H -0.003247 0.003254 -0.000389 0.000023 0.390448 0.498884 7 H 0.003955 0.000027 0.000020 -0.000179 0.389344 -0.023485 8 H -0.002829 -0.000460 0.003187 0.000001 0.390428 -0.022748 9 C -0.046186 0.003802 -0.003657 -0.003138 -0.041033 0.003965 10 H 0.003885 -0.000198 0.000048 0.000040 -0.002963 0.000017 11 H -0.003058 0.000017 -0.000335 0.003159 0.004228 -0.000195 12 H -0.003119 0.000035 0.003239 -0.000352 -0.002302 -0.000005 13 C -0.039149 -0.001821 0.003627 -0.006029 -0.036945 -0.003138 14 H 0.004713 -0.000026 -0.000148 0.000348 0.000143 -0.000662 15 H -0.005157 0.003462 -0.000055 -0.000453 -0.000976 0.004375 16 O -0.005650 -0.000352 0.000233 0.013412 0.002925 0.000033 17 N 0.229350 -0.029853 -0.029366 -0.028320 0.228761 -0.029320 18 H -0.000153 0.000016 -0.000033 -0.000628 -0.000081 0.000003 7 8 9 10 11 12 1 C 0.003955 -0.002829 -0.046186 0.003885 -0.003058 -0.003119 2 H 0.000027 -0.000460 0.003802 -0.000198 0.000017 0.000035 3 H 0.000020 0.003187 -0.003657 0.000048 -0.000335 0.003239 4 H -0.000179 0.000001 -0.003138 0.000040 0.003159 -0.000352 5 C 0.389344 0.390428 -0.041033 -0.002963 0.004228 -0.002302 6 H -0.023485 -0.022748 0.003965 0.000017 -0.000195 -0.000005 7 H 0.504668 -0.023223 -0.003356 0.003232 0.000045 -0.000335 8 H -0.023223 0.498392 -0.003440 -0.000397 -0.000047 0.002896 9 C -0.003356 -0.003440 4.955983 0.386399 0.383016 0.391840 10 H 0.003232 -0.000397 0.386399 0.508651 -0.026214 -0.021814 11 H 0.000045 -0.000047 0.383016 -0.026214 0.513423 -0.019351 12 H -0.000335 0.002896 0.391840 -0.021814 -0.019351 0.484198 13 C -0.002998 0.002900 -0.035107 -0.001482 -0.004802 0.003896 14 H 0.004299 -0.000102 -0.006565 0.004062 0.000523 -0.000042 15 H -0.000528 -0.000202 0.004439 -0.000049 0.000072 -0.000133 16 O 0.000041 -0.000112 -0.004873 -0.000618 0.010638 0.000389 17 N -0.030035 -0.027428 0.227311 -0.030500 -0.033929 -0.028637 18 H -0.000017 0.000004 0.006236 -0.000199 0.002303 -0.000066 13 14 15 16 17 18 1 C -0.039149 0.004713 -0.005157 -0.005650 0.229350 -0.000153 2 H -0.001821 -0.000026 0.003462 -0.000352 -0.029853 0.000016 3 H 0.003627 -0.000148 -0.000055 0.000233 -0.029366 -0.000033 4 H -0.006029 0.000348 -0.000453 0.013412 -0.028320 -0.000628 5 C -0.036945 0.000143 -0.000976 0.002925 0.228761 -0.000081 6 H -0.003138 -0.000662 0.004375 0.000033 -0.029320 0.000003 7 H -0.002998 0.004299 -0.000528 0.000041 -0.030035 -0.000017 8 H 0.002900 -0.000102 -0.000202 -0.000112 -0.027428 0.000004 9 C -0.035107 -0.006565 0.004439 -0.004873 0.227311 0.006236 10 H -0.001482 0.004062 -0.000049 -0.000618 -0.030500 -0.000199 11 H -0.004802 0.000523 0.000072 0.010638 -0.033929 0.002303 12 H 0.003896 -0.000042 -0.000133 0.000389 -0.028637 -0.000066 13 C 4.737555 0.388257 0.398383 0.268956 0.171968 -0.024998 14 H 0.388257 0.557148 -0.034152 -0.026631 -0.044081 -0.009413 15 H 0.398383 -0.034152 0.512059 -0.028876 -0.040446 0.004885 16 O 0.268956 -0.026631 -0.028876 8.041720 -0.073080 0.294132 17 N 0.171968 -0.044081 -0.040446 -0.073080 6.969779 -0.002197 18 H -0.024998 -0.009413 0.004885 0.294132 -0.002197 0.383164 Mulliken charges: 1 1 C -0.198740 2 H 0.176630 3 H 0.176084 4 H 0.200290 5 C -0.202175 6 H 0.182188 7 H 0.178525 8 H 0.183180 9 C -0.215636 10 H 0.178100 11 H 0.170507 12 H 0.189663 13 C 0.180928 14 H 0.162329 15 H 0.183350 16 O -0.492286 17 N -0.399976 18 H 0.347042 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.354263 5 C 0.341717 9 C 0.322634 13 C 0.526606 16 O -0.145244 17 N -0.399976 Electronic spatial extent (au): = 595.4160 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0690 Y= 1.2290 Z= -0.7083 Tot= 2.5085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.2327 YY= -29.2037 ZZ= -30.6513 XY= -3.5136 XZ= 0.9874 YZ= 0.2789 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8701 YY= 1.1589 ZZ= -0.2888 XY= -3.5136 XZ= 0.9874 YZ= 0.2789 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0453 YYY= 1.3391 ZZZ= 0.2248 XYY= -2.8092 XXY= 8.5904 XXZ= -2.1401 XZZ= 0.2411 YZZ= -0.9815 YYZ= -0.2089 XYZ= 0.1558 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.7623 YYYY= -174.3592 ZZZZ= -179.1814 XXXY= -20.9036 XXXZ= 0.3714 YYYX= -3.0796 YYYZ= 1.9738 ZZZX= 0.8285 ZZZY= -4.5170 XXYY= -79.5299 XXZZ= -80.9843 YYZZ= -60.1468 XXYZ= 3.5281 YYXZ= 1.2997 ZZXY= 0.0458 N-N= 2.870286210202D+02 E-N=-1.236006185932D+03 KE= 2.866691655146D+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 0.000644829 -0.000012992 0.000697475 2 1 -0.000133859 -0.000123209 0.000009259 3 1 0.000089240 -0.000029836 -0.000222667 4 1 -0.000097757 0.000389963 -0.000444458 5 6 0.001774114 -0.002334199 0.000781479 6 1 -0.000177790 -0.000038596 -0.000086852 7 1 0.000072101 0.000274514 0.000020774 8 1 0.000805304 0.000843587 -0.000167362 9 6 0.002186874 0.004182806 -0.002796188 10 1 0.000752492 0.000198110 0.000721234 11 1 0.003272270 -0.003546260 -0.000277924 12 1 -0.001157667 -0.001017747 0.000907436 13 6 -0.006474491 -0.012173165 0.010924589 14 1 -0.000107367 0.000498355 -0.001710026 15 1 -0.008308596 -0.006061475 0.001240551 16 8 -0.005255674 0.011936650 -0.008688855 17 7 0.017285388 0.000893304 -0.000590199 18 1 -0.005169413 0.006120188 -0.000318266 ------------------------------------------------------------------- Cartesian Forces: Max 0.017285388 RMS 0.004512565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039724195 RMS 0.005910373 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 0.00287 0.01868 Eigenvalues --- 0.04648 0.04726 0.04862 0.05705 0.05800 Eigenvalues --- 0.05875 0.05875 0.05886 0.05902 0.05902 Eigenvalues --- 0.06407 0.10508 0.13437 0.14302 0.14477 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22055 0.30280 0.31121 0.31121 0.31734 Eigenvalues --- 0.33951 0.33951 0.34753 0.34753 0.34757 Eigenvalues --- 0.34757 0.34833 0.34837 0.34837 0.35080 Eigenvalues --- 0.35081 0.47901 0.53897 RFO step: Lambda=-1.63944853D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11547588 RMS(Int)= 0.00704906 Iteration 2 RMS(Cart)= 0.00984003 RMS(Int)= 0.00158662 Iteration 3 RMS(Cart)= 0.00009751 RMS(Int)= 0.00158514 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00158514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 -0.00008 0.00000 -0.00022 -0.00022 2.06056 R2 2.05940 0.00008 0.00000 0.00023 0.00023 2.05963 R3 2.05544 -0.00015 0.00000 -0.00040 -0.00040 2.05505 R4 2.85782 -0.00015 0.00000 -0.00046 -0.00046 2.85736 R5 2.06071 0.00005 0.00000 0.00015 0.00015 2.06086 R6 2.06071 0.00017 0.00000 0.00047 0.00047 2.06118 R7 2.05948 0.00020 0.00000 0.00056 0.00056 2.06004 R8 2.84634 0.00118 0.00000 0.00355 0.00355 2.84988 R9 2.06078 0.00070 0.00000 0.00193 0.00193 2.06272 R10 2.05545 -0.00061 0.00000 -0.00167 -0.00167 2.05377 R11 2.05940 -0.00042 0.00000 -0.00115 -0.00115 2.05825 R12 2.85782 -0.00098 0.00000 -0.00299 -0.00299 2.85484 R13 2.07412 -0.00112 0.00000 -0.00314 -0.00314 2.07098 R14 2.07412 -0.00485 0.00000 -0.01362 -0.01362 2.06051 R15 2.62045 -0.00369 0.00000 -0.00744 -0.00744 2.61300 R16 2.87408 0.02124 0.00000 0.06654 0.06654 2.94062 R17 1.82825 -0.00180 0.00000 -0.00324 -0.00324 1.82501 A1 1.92140 -0.00014 0.00000 -0.00087 -0.00087 1.92053 A2 1.92377 -0.00034 0.00000 -0.00345 -0.00345 1.92032 A3 1.89649 -0.00004 0.00000 -0.00102 -0.00102 1.89548 A4 1.93491 0.00000 0.00000 0.00158 0.00158 1.93649 A5 1.89132 0.00031 0.00000 0.00250 0.00250 1.89382 A6 1.89503 0.00023 0.00000 0.00134 0.00134 1.89638 A7 1.92409 -0.00003 0.00000 -0.00222 -0.00223 1.92186 A8 1.91669 -0.00054 0.00000 -0.00288 -0.00287 1.91383 A9 1.90552 -0.00067 0.00000 -0.00475 -0.00475 1.90077 A10 1.91669 -0.00060 0.00000 -0.00148 -0.00151 1.91518 A11 1.90552 0.00006 0.00000 0.00027 0.00025 1.90577 A12 1.89500 0.00181 0.00000 0.01127 0.01126 1.90626 A13 1.92377 0.00014 0.00000 0.01108 0.01084 1.93461 A14 1.92140 -0.00089 0.00000 -0.00668 -0.00668 1.91472 A15 1.89650 0.00022 0.00000 0.00543 0.00530 1.90180 A16 1.93491 -0.00334 0.00000 -0.02760 -0.02757 1.90734 A17 1.89503 0.00295 0.00000 0.01752 0.01741 1.91245 A18 1.89133 0.00107 0.00000 0.00107 0.00109 1.89241 A19 1.91681 0.00372 0.00000 -0.01081 -0.01289 1.90393 A20 1.98528 -0.00826 0.00000 -0.00167 -0.01067 1.97461 A21 1.85699 -0.00647 0.00000 0.01132 0.00631 1.86330 A22 1.98528 -0.01850 0.00000 -0.12657 -0.12543 1.85986 A23 1.85699 -0.00810 0.00000 -0.03372 -0.02882 1.82817 A24 1.85200 0.03972 0.00000 0.17644 0.17410 2.02610 A25 1.92824 0.00123 0.00000 0.00696 0.00696 1.93520 A26 1.91599 0.00103 0.00000 -0.00784 -0.00798 1.90800 A27 1.91219 -0.00053 0.00000 -0.00192 -0.00229 1.90991 A28 1.91331 -0.00129 0.00000 -0.00235 -0.00257 1.91074 A29 1.91599 -0.00243 0.00000 -0.02098 -0.02101 1.89498 A30 1.89294 -0.00082 0.00000 -0.00647 -0.00631 1.88663 A31 1.91331 0.00405 0.00000 0.03965 0.03968 1.95299 D1 -1.00953 -0.00054 0.00000 -0.00398 -0.00401 -1.01355 D2 -3.11480 0.00214 0.00000 0.02801 0.02797 -3.08683 D3 1.06810 -0.00170 0.00000 -0.01810 -0.01802 1.05008 D4 1.07806 -0.00056 0.00000 -0.00417 -0.00421 1.07385 D5 -1.02720 0.00213 0.00000 0.02782 0.02778 -0.99943 D6 -3.12749 -0.00172 0.00000 -0.01829 -0.01821 3.13748 D7 -3.10212 -0.00024 0.00000 -0.00001 -0.00005 -3.10217 D8 1.07580 0.00244 0.00000 0.03197 0.03193 1.10773 D9 -1.02449 -0.00141 0.00000 -0.01413 -0.01405 -1.03854 D10 1.03779 0.00018 0.00000 0.00560 0.00555 1.04334 D11 3.14076 -0.00135 0.00000 -0.01490 -0.01489 3.12587 D12 -1.05232 0.00164 0.00000 0.01700 0.01703 -1.03529 D13 -3.14079 -0.00022 0.00000 0.00015 0.00010 -3.14069 D14 -1.03783 -0.00176 0.00000 -0.02035 -0.02033 -1.05816 D15 1.05228 0.00123 0.00000 0.01156 0.01158 1.06387 D16 -1.05150 0.00016 0.00000 0.00519 0.00515 -1.04635 D17 1.05146 -0.00138 0.00000 -0.01531 -0.01528 1.03618 D18 3.14157 0.00161 0.00000 0.01659 0.01663 -3.12498 D19 3.11475 -0.00059 0.00000 0.00567 0.00557 3.12032 D20 1.00949 -0.00001 0.00000 0.02967 0.02949 1.03898 D21 -1.06814 0.00000 0.00000 0.02618 0.02626 -1.04188 D22 -1.07584 0.00141 0.00000 0.03240 0.03244 -1.04340 D23 3.10208 0.00200 0.00000 0.05640 0.05636 -3.12474 D24 1.02445 0.00201 0.00000 0.05291 0.05313 1.07758 D25 1.02715 -0.00027 0.00000 0.00997 0.00992 1.03708 D26 -1.07811 0.00031 0.00000 0.03397 0.03385 -1.04426 D27 3.12745 0.00033 0.00000 0.03048 0.03062 -3.12512 D28 -0.66694 -0.00595 0.00000 0.04237 0.04408 -0.62286 D29 -2.87922 0.01232 0.00000 0.17008 0.16419 -2.71502 D30 1.36851 0.00696 0.00000 0.16766 0.17182 1.54034 D31 -3.11338 0.00366 0.00000 0.04155 0.04360 -3.06978 D32 -1.02159 0.00366 0.00000 0.02675 0.02872 -0.99288 D33 1.07019 0.00260 0.00000 0.02074 0.02271 1.09290 D34 -1.07008 0.00093 0.00000 0.01837 0.01826 -1.05183 D35 1.02170 0.00092 0.00000 0.00357 0.00337 1.02507 D36 3.11349 -0.00013 0.00000 -0.00244 -0.00264 3.11085 D37 1.04986 -0.00409 0.00000 -0.05443 -0.05620 0.99366 D38 -3.14154 -0.00409 0.00000 -0.06924 -0.07109 3.07056 D39 -1.04975 -0.00515 0.00000 -0.07524 -0.07709 -1.12684 Item Value Threshold Converged? Maximum Force 0.039724 0.000450 NO RMS Force 0.005910 0.000300 NO Maximum Displacement 0.604662 0.001800 NO RMS Displacement 0.113098 0.001200 NO Predicted change in Energy=-9.495026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442431 -0.895514 -1.225395 2 1 0 0.420939 -0.244249 -2.099678 3 1 0 1.365455 -1.475000 -1.213980 4 1 0 -0.426920 -1.548851 -1.226235 5 6 0 1.570184 0.915619 0.006479 6 1 0 1.507084 1.542879 -0.883398 7 1 0 1.538117 1.534050 0.904368 8 1 0 2.497813 0.343358 -0.013334 9 6 0 0.506918 -0.915547 1.241126 10 1 0 0.497479 -0.285962 2.132753 11 1 0 -0.320484 -1.620052 1.256376 12 1 0 1.446053 -1.464776 1.189280 13 6 0 -0.908053 0.807029 0.021358 14 1 0 -0.858156 1.464162 0.896984 15 1 0 -0.850197 1.413224 -0.883127 16 8 0 -2.090564 0.094594 -0.056605 17 7 0 0.400079 -0.035734 0.017699 18 1 0 -2.400144 -0.155865 0.823232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090403 0.000000 3 H 1.089911 1.786427 0.000000 4 H 1.087484 1.784307 1.793937 0.000000 5 C 2.463644 2.664950 2.691931 3.403178 0.000000 6 H 2.682575 2.419272 3.039233 3.662882 1.090559 7 H 3.411628 3.665342 3.683965 4.231445 1.090729 8 H 2.688586 3.001920 2.455649 3.688584 1.090124 9 C 2.467444 3.408666 2.660379 2.713116 2.451133 10 H 3.413464 4.233328 3.656202 3.705698 2.667495 11 H 2.695586 3.702113 2.994343 2.485912 3.400955 12 H 2.676185 3.654831 2.404632 3.057746 2.660959 13 C 2.505365 2.714811 3.450008 2.708902 2.480660 14 H 3.429882 3.678959 4.247268 3.711102 2.644000 15 H 2.668015 2.417230 3.655190 3.011773 2.626263 16 O 2.960143 3.255243 3.968275 2.614701 3.752218 17 N 1.512051 2.127722 2.126139 2.126222 1.508093 18 H 3.581087 4.063216 4.479965 3.167703 4.192693 6 7 8 9 10 6 H 0.000000 7 H 1.788057 0.000000 8 H 1.782528 1.783519 0.000000 9 C 3.399675 2.679049 2.668740 0.000000 10 H 3.668940 2.429877 3.000511 1.091543 0.000000 11 H 4.233530 3.677863 3.661959 1.086810 1.793571 12 H 3.653177 3.013736 2.412846 1.089181 1.783125 13 C 2.681966 2.700374 3.437458 2.541111 2.761908 14 H 2.961472 2.397304 3.653411 2.764937 2.535312 15 H 2.360844 2.985596 3.620819 3.431819 3.714700 16 O 3.965373 4.020302 4.595319 3.074313 3.411169 17 N 2.128252 2.132027 2.131939 1.510714 2.132030 18 H 4.589635 4.286292 4.993902 3.033605 3.182450 11 12 13 14 15 11 H 0.000000 12 H 1.774617 0.000000 13 C 2.785899 3.473752 0.000000 14 H 3.151291 3.738114 1.095917 0.000000 15 H 3.749511 4.224987 1.090373 1.780858 0.000000 16 O 2.792331 4.060975 1.382741 2.074579 1.990084 17 N 2.136258 2.123399 1.556108 2.146157 2.115220 18 H 2.580008 4.079273 1.948462 2.237779 2.788555 16 17 18 16 O 0.000000 17 N 2.495157 0.000000 18 H 0.965755 2.916259 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 0.489374 -0.094511 1.506429 2 1 0 0.435760 -1.146212 1.789324 3 1 0 1.441912 0.329519 1.823881 4 1 0 -0.343943 0.451393 1.942541 5 6 0 1.515499 -0.793627 -0.621445 6 1 0 1.421659 -1.834541 -0.309982 7 1 0 1.447941 -0.719533 -1.707556 8 1 0 2.472342 -0.394817 -0.284143 9 6 0 0.547692 1.449112 -0.417658 10 1 0 0.502154 1.509680 -1.506567 11 1 0 -0.241057 2.043397 0.036054 12 1 0 1.514891 1.809547 -0.069911 13 6 0 -0.953471 -0.600296 -0.478321 14 1 0 -0.941178 -0.573603 -1.573844 15 1 0 -0.925362 -1.638612 -0.146623 16 8 0 -2.096131 -0.043448 0.065941 17 7 0 0.397693 0.005180 0.000456 18 1 0 -2.394480 0.711031 -0.457922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5309850 2.5865877 2.5728610 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 282.6761425068 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= 4.76D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976036 0.211072 -0.022778 0.047785 Ang= 25.14 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) = -289.392249862 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0098 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 -0.001164664 0.001747136 0.001213710 2 1 -0.000192381 -0.000253199 -0.000165142 3 1 -0.000345335 -0.000440082 -0.000101054 4 1 -0.001049506 -0.000447047 -0.000084824 5 6 -0.002539384 0.002641771 -0.000756700 6 1 0.000231528 0.000370653 0.000194389 7 1 0.000013938 0.000130990 -0.000070544 8 1 -0.000748346 -0.000829430 -0.000029852 9 6 -0.001710664 0.003259234 -0.001287338 10 1 -0.000560779 -0.000385919 -0.000214597 11 1 -0.002577178 -0.000478338 -0.000522962 12 1 0.000477599 -0.000261735 0.000262039 13 6 -0.011106896 0.008932928 -0.001333176 14 1 0.003383098 -0.002631626 0.001194202 15 1 0.002582445 0.000391425 -0.000992083 16 8 0.015898225 -0.005773379 -0.000087871 17 7 0.001290244 -0.006046802 0.000657742 18 1 -0.001881942 0.000073419 0.002124059 ------------------------------------------------------------------- Cartesian Forces: Max 0.015898225 RMS 0.003365735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019609998 RMS 0.003020218 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= -3.76D-03 DEPred=-9.50D-03 R= 3.96D-01 Trust test= 3.96D-01 RLast= 3.84D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00233 0.00287 0.01898 Eigenvalues --- 0.04424 0.04737 0.04954 0.05222 0.05762 Eigenvalues --- 0.05809 0.05835 0.05859 0.05881 0.05900 Eigenvalues --- 0.06292 0.12261 0.14098 0.14260 0.14605 Eigenvalues --- 0.15956 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16057 Eigenvalues --- 0.27919 0.30736 0.31121 0.31710 0.32831 Eigenvalues --- 0.33931 0.34029 0.34753 0.34756 0.34757 Eigenvalues --- 0.34758 0.34833 0.34837 0.34845 0.35080 Eigenvalues --- 0.35391 0.48568 0.54008 RFO step: Lambda=-6.51570401D-04 EMin= 2.29957481D-03 Quartic linear search produced a step of -0.35339. Iteration 1 RMS(Cart)= 0.04873117 RMS(Int)= 0.00126234 Iteration 2 RMS(Cart)= 0.00154377 RMS(Int)= 0.00039572 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00039572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06056 -0.00001 0.00008 -0.00011 -0.00003 2.06053 R2 2.05963 -0.00006 -0.00008 -0.00002 -0.00011 2.05953 R3 2.05505 0.00111 0.00014 0.00189 0.00203 2.05707 R4 2.85736 -0.00113 0.00016 -0.00252 -0.00236 2.85500 R5 2.06086 0.00004 -0.00005 0.00013 0.00008 2.06094 R6 2.06118 0.00002 -0.00017 0.00021 0.00004 2.06122 R7 2.06004 -0.00020 -0.00020 -0.00016 -0.00036 2.05968 R8 2.84988 -0.00090 -0.00125 -0.00047 -0.00173 2.84816 R9 2.06272 -0.00039 -0.00068 0.00001 -0.00068 2.06204 R10 2.05377 0.00227 0.00059 0.00353 0.00412 2.05789 R11 2.05825 0.00053 0.00041 0.00055 0.00095 2.05921 R12 2.85484 -0.00298 0.00106 -0.00731 -0.00626 2.84858 R13 2.07098 -0.00047 0.00111 -0.00209 -0.00098 2.07000 R14 2.06051 0.00118 0.00481 -0.00296 0.00186 2.06236 R15 2.61300 -0.00916 0.00263 -0.01523 -0.01260 2.60040 R16 2.94062 -0.00692 -0.02351 0.01048 -0.01303 2.92759 R17 1.82501 0.00252 0.00114 0.00176 0.00291 1.82792 A1 1.92053 -0.00016 0.00031 0.00080 0.00110 1.92163 A2 1.92032 -0.00025 0.00122 -0.00335 -0.00213 1.91819 A3 1.89548 0.00041 0.00036 0.00158 0.00194 1.89742 A4 1.93649 -0.00020 -0.00056 -0.00088 -0.00144 1.93505 A5 1.89382 0.00057 -0.00088 0.00373 0.00285 1.89667 A6 1.89638 -0.00035 -0.00047 -0.00175 -0.00222 1.89415 A7 1.92186 -0.00037 0.00079 -0.00093 -0.00014 1.92172 A8 1.91383 0.00040 0.00101 0.00034 0.00136 1.91519 A9 1.90077 0.00088 0.00168 0.00240 0.00408 1.90485 A10 1.91518 0.00057 0.00053 0.00058 0.00112 1.91630 A11 1.90577 0.00029 -0.00009 0.00138 0.00129 1.90706 A12 1.90626 -0.00179 -0.00398 -0.00380 -0.00778 1.89849 A13 1.93461 0.00015 -0.00383 -0.00030 -0.00407 1.93054 A14 1.91472 -0.00009 0.00236 0.00001 0.00236 1.91708 A15 1.90180 0.00034 -0.00187 0.00227 0.00041 1.90221 A16 1.90734 0.00073 0.00974 -0.00497 0.00478 1.91212 A17 1.91245 -0.00194 -0.00615 -0.00286 -0.00899 1.90346 A18 1.89241 0.00082 -0.00038 0.00601 0.00562 1.89804 A19 1.90393 0.00009 0.00455 0.01413 0.01904 1.92297 A20 1.97461 0.00832 0.00377 0.01463 0.02039 1.99501 A21 1.86330 0.00165 -0.00223 -0.01021 -0.01103 1.85227 A22 1.85986 0.00743 0.04433 -0.01264 0.03092 1.89078 A23 1.82817 0.00249 0.01019 -0.00863 0.00019 1.82836 A24 2.02610 -0.01961 -0.06153 0.00232 -0.05881 1.96729 A25 1.93520 0.00108 -0.00246 0.00687 0.00441 1.93961 A26 1.90800 0.00040 0.00282 0.01401 0.01675 1.92476 A27 1.90991 0.00030 0.00081 0.00135 0.00172 1.91163 A28 1.91074 -0.00011 0.00091 -0.01225 -0.01137 1.89937 A29 1.89498 0.00205 0.00742 0.01277 0.02007 1.91506 A30 1.88663 -0.00012 0.00223 -0.00351 -0.00112 1.88551 A31 1.95299 -0.00246 -0.01402 -0.01157 -0.02562 1.92737 D1 -1.01355 0.00086 0.00142 0.02558 0.02701 -0.98653 D2 -3.08683 -0.00206 -0.00988 0.00091 -0.00898 -3.09581 D3 1.05008 0.00088 0.00637 0.02238 0.02873 1.07882 D4 1.07385 0.00123 0.00149 0.02961 0.03112 1.10497 D5 -0.99943 -0.00168 -0.00982 0.00494 -0.00488 -1.00430 D6 3.13748 0.00126 0.00643 0.02641 0.03284 -3.11287 D7 -3.10217 0.00113 0.00002 0.02971 0.02975 -3.07243 D8 1.10773 -0.00178 -0.01129 0.00505 -0.00624 1.10149 D9 -1.03854 0.00115 0.00497 0.02652 0.03147 -1.00707 D10 1.04334 -0.00066 -0.00196 -0.00425 -0.00627 1.03707 D11 3.12587 0.00115 0.00526 0.01309 0.01842 -3.13890 D12 -1.03529 -0.00069 -0.00602 0.00456 -0.00147 -1.03676 D13 -3.14069 -0.00041 -0.00004 -0.00310 -0.00319 3.13930 D14 -1.05816 0.00140 0.00719 0.01424 0.02150 -1.03666 D15 1.06387 -0.00044 -0.00409 0.00571 0.00161 1.06548 D16 -1.04635 -0.00062 -0.00182 -0.00384 -0.00573 -1.05208 D17 1.03618 0.00119 0.00540 0.01349 0.01896 1.05514 D18 -3.12498 -0.00064 -0.00588 0.00496 -0.00092 -3.12590 D19 3.12032 0.00158 -0.00197 -0.03607 -0.03801 3.08231 D20 1.03898 -0.00029 -0.01042 -0.06138 -0.07182 0.96716 D21 -1.04188 0.00003 -0.00928 -0.05827 -0.06751 -1.10939 D22 -1.04340 0.00077 -0.01146 -0.03679 -0.04826 -1.09166 D23 -3.12474 -0.00110 -0.01992 -0.06210 -0.08206 3.07638 D24 1.07758 -0.00078 -0.01878 -0.05898 -0.07775 0.99983 D25 1.03708 0.00102 -0.00351 -0.04089 -0.04439 0.99269 D26 -1.04426 -0.00086 -0.01196 -0.06620 -0.07820 -1.12246 D27 -3.12512 -0.00054 -0.01082 -0.06308 -0.07389 3.08418 D28 -0.62286 0.00629 -0.01558 0.03966 0.02423 -0.59863 D29 -2.71502 -0.00364 -0.05802 0.02197 -0.03483 -2.74985 D30 1.54034 -0.00067 -0.06072 0.04019 -0.02190 1.51844 D31 -3.06978 -0.00188 -0.01541 0.02164 0.00591 -3.06386 D32 -0.99288 -0.00152 -0.01015 0.02948 0.01892 -0.97396 D33 1.09290 -0.00055 -0.00803 0.03601 0.02756 1.12046 D34 -1.05183 0.00008 -0.00645 0.02920 0.02271 -1.02912 D35 1.02507 0.00044 -0.00119 0.03704 0.03572 1.06079 D36 3.11085 0.00141 0.00093 0.04357 0.04435 -3.12798 D37 0.99366 0.00027 0.01986 0.00887 0.02929 1.02296 D38 3.07056 0.00062 0.02512 0.01671 0.04231 3.11287 D39 -1.12684 0.00159 0.02724 0.02324 0.05094 -1.07590 Item Value Threshold Converged? Maximum Force 0.019610 0.000450 NO RMS Force 0.003020 0.000300 NO Maximum Displacement 0.187908 0.001800 NO RMS Displacement 0.049028 0.001200 NO Predicted change in Energy=-1.116069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439116 -0.885704 -1.229767 2 1 0 0.439275 -0.236605 -2.105902 3 1 0 1.344895 -1.491546 -1.212295 4 1 0 -0.448683 -1.515573 -1.235359 5 6 0 1.572544 0.933350 0.010806 6 1 0 1.515179 1.565010 -0.876395 7 1 0 1.533526 1.547410 0.911445 8 1 0 2.499258 0.359844 -0.005080 9 6 0 0.473421 -0.902486 1.235159 10 1 0 0.512300 -0.270411 2.123783 11 1 0 -0.406161 -1.544089 1.259261 12 1 0 1.371620 -1.516869 1.178718 13 6 0 -0.897551 0.807571 0.010909 14 1 0 -0.836424 1.470340 0.880909 15 1 0 -0.855232 1.390953 -0.910466 16 8 0 -2.027427 0.022932 -0.025099 17 7 0 0.409086 -0.024748 0.011353 18 1 0 -2.300708 -0.236014 0.865925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090386 0.000000 3 H 1.089856 1.787053 0.000000 4 H 1.088556 1.783837 1.793888 0.000000 5 C 2.476417 2.670870 2.725422 3.411087 0.000000 6 H 2.699775 2.432093 3.079669 3.670913 1.090601 7 H 3.420901 3.672121 3.712291 4.233176 1.090752 8 H 2.701006 3.002122 2.493505 3.704205 1.089936 9 C 2.465222 3.406942 2.663924 2.707326 2.465240 10 H 3.410313 4.230450 3.648808 3.709144 2.652891 11 H 2.709839 3.707911 3.029447 2.495146 3.407583 12 H 2.658709 3.646515 2.391296 3.023454 2.721757 13 C 2.488601 2.712618 3.436674 2.674260 2.473295 14 H 3.410704 3.669075 4.232307 3.680300 2.616976 15 H 2.638267 2.398699 3.638744 2.952749 2.636710 16 O 2.891484 3.237548 3.882736 2.514788 3.713482 17 N 1.510803 2.128042 2.127098 2.124292 1.507179 18 H 3.510079 4.042185 4.380158 3.079393 4.135302 6 7 8 9 10 6 H 0.000000 7 H 1.788020 0.000000 8 H 1.783262 1.784087 0.000000 9 C 3.410639 2.688978 2.689923 0.000000 10 H 3.657268 2.411875 2.979477 1.091184 0.000000 11 H 4.233093 3.666159 3.696618 1.088990 1.792546 12 H 3.707030 3.080170 2.488975 1.089685 1.784723 13 C 2.679979 2.696008 3.426226 2.510507 2.759340 14 H 2.937196 2.371399 3.625597 2.733402 2.528637 15 H 2.377038 3.008322 3.624294 3.410115 3.719804 16 O 3.956358 3.985164 4.539250 2.949388 3.339754 17 N 2.130462 2.132184 2.125323 1.507403 2.129170 18 H 4.565124 4.228950 4.914607 2.876857 3.081623 11 12 13 14 15 11 H 0.000000 12 H 1.779813 0.000000 13 C 2.707425 3.451946 0.000000 14 H 3.068396 3.726602 1.095399 0.000000 15 H 3.677479 4.216513 1.091356 1.793232 0.000000 16 O 2.594926 3.920929 1.376073 2.081905 2.007336 17 N 2.128450 2.125003 1.549211 2.131364 2.110085 18 H 2.335611 3.901848 1.946528 2.248554 2.809267 16 17 18 16 O 0.000000 17 N 2.437252 0.000000 18 H 0.967295 2.849194 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 0.459996 -0.105755 1.508744 2 1 0 0.478566 -1.161972 1.778935 3 1 0 1.366920 0.386550 1.859328 4 1 0 -0.425560 0.368517 1.928041 5 6 0 1.558915 -0.720905 -0.623534 6 1 0 1.520286 -1.771279 -0.332614 7 1 0 1.497176 -0.629877 -1.708726 8 1 0 2.487446 -0.274470 -0.267886 9 6 0 0.437120 1.462220 -0.393425 10 1 0 0.453484 1.532654 -1.482211 11 1 0 -0.440875 1.964426 0.010075 12 1 0 1.338208 1.914445 0.020032 13 6 0 -0.910133 -0.653721 -0.495156 14 1 0 -0.871187 -0.618575 -1.589298 15 1 0 -0.848169 -1.686954 -0.149257 16 8 0 -2.036534 -0.081523 0.050173 17 7 0 0.398607 0.008530 0.003522 18 1 0 -2.329655 0.677970 -0.472234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5308779 2.6606256 2.6478357 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 284.3562350818 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= 4.64D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 -0.006765 0.005806 -0.022104 Ang= -2.73 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) = -289.393817464 A.U. after 11 cycles NFock= 11 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 0.000206981 0.000706896 0.000657825 2 1 0.000080717 -0.000035215 -0.000091774 3 1 -0.000047873 -0.000149339 -0.000151761 4 1 -0.000209995 0.000013119 0.000114841 5 6 -0.000535480 -0.001009171 -0.000512951 6 1 -0.000121263 -0.000059769 -0.000024745 7 1 -0.000110892 -0.000104150 -0.000039048 8 1 0.000160082 -0.000067176 -0.000047807 9 6 -0.000171404 0.001845887 -0.000832127 10 1 -0.000305234 -0.000164861 0.000080269 11 1 -0.000026282 -0.000514283 -0.000631442 12 1 0.000199963 -0.000003050 0.000421003 13 6 -0.005142841 0.002463368 0.000345633 14 1 0.000728999 -0.000854051 0.000354526 15 1 -0.000546297 0.000703926 0.000177708 16 8 0.006422423 -0.002271645 -0.000226989 17 7 0.001530119 -0.002435549 0.000054247 18 1 -0.002111722 0.001935061 0.000352591 ------------------------------------------------------------------- Cartesian Forces: Max 0.006422423 RMS 0.001399670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003587046 RMS 0.000748879 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-03 DEPred=-1.12D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7420D-01 Trust test= 1.40D+00 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00236 0.00287 0.01868 Eigenvalues --- 0.04663 0.04776 0.04920 0.05267 0.05790 Eigenvalues --- 0.05808 0.05844 0.05855 0.05861 0.05886 Eigenvalues --- 0.06305 0.11730 0.13838 0.14160 0.14586 Eigenvalues --- 0.15838 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16101 Eigenvalues --- 0.23889 0.30682 0.31117 0.31575 0.32230 Eigenvalues --- 0.33921 0.33959 0.34752 0.34754 0.34757 Eigenvalues --- 0.34759 0.34832 0.34837 0.34843 0.35080 Eigenvalues --- 0.35271 0.46560 0.53955 RFO step: Lambda=-8.53819648D-04 EMin= 2.28133240D-03 Quartic linear search produced a step of 0.05801. Iteration 1 RMS(Cart)= 0.03368652 RMS(Int)= 0.00132180 Iteration 2 RMS(Cart)= 0.00139577 RMS(Int)= 0.00002863 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00002860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06053 0.00005 0.00000 0.00017 0.00016 2.06070 R2 2.05953 0.00004 -0.00001 0.00013 0.00012 2.05965 R3 2.05707 0.00016 0.00012 0.00056 0.00067 2.05775 R4 2.85500 -0.00074 -0.00014 -0.00268 -0.00282 2.85219 R5 2.06094 -0.00001 0.00000 -0.00002 -0.00002 2.06092 R6 2.06122 -0.00009 0.00000 -0.00027 -0.00027 2.06095 R7 2.05968 0.00017 -0.00002 0.00054 0.00052 2.06020 R8 2.84816 -0.00126 -0.00010 -0.00439 -0.00449 2.84367 R9 2.06204 -0.00004 -0.00004 -0.00013 -0.00017 2.06187 R10 2.05789 0.00031 0.00024 0.00106 0.00130 2.05919 R11 2.05921 0.00015 0.00006 0.00047 0.00053 2.05973 R12 2.84858 -0.00147 -0.00036 -0.00539 -0.00575 2.84283 R13 2.07000 -0.00019 -0.00006 -0.00068 -0.00073 2.06927 R14 2.06236 0.00020 0.00011 0.00060 0.00070 2.06307 R15 2.60040 -0.00335 -0.00073 -0.00809 -0.00882 2.59158 R16 2.92759 0.00161 -0.00076 0.00609 0.00533 2.93292 R17 1.82792 0.00040 0.00017 0.00087 0.00103 1.82896 A1 1.92163 -0.00016 0.00006 -0.00044 -0.00038 1.92125 A2 1.91819 0.00005 -0.00012 -0.00017 -0.00030 1.91789 A3 1.89742 0.00012 0.00011 0.00095 0.00106 1.89848 A4 1.93505 -0.00002 -0.00008 -0.00034 -0.00042 1.93463 A5 1.89667 0.00034 0.00017 0.00264 0.00280 1.89947 A6 1.89415 -0.00033 -0.00013 -0.00261 -0.00274 1.89141 A7 1.92172 0.00013 -0.00001 0.00050 0.00049 1.92220 A8 1.91519 0.00005 0.00008 0.00040 0.00048 1.91567 A9 1.90485 -0.00019 0.00024 -0.00143 -0.00119 1.90366 A10 1.91630 0.00007 0.00007 0.00083 0.00089 1.91720 A11 1.90706 -0.00017 0.00007 -0.00117 -0.00109 1.90596 A12 1.89849 0.00011 -0.00045 0.00085 0.00040 1.89889 A13 1.93054 0.00019 -0.00024 0.00136 0.00113 1.93167 A14 1.91708 -0.00026 0.00014 -0.00040 -0.00028 1.91681 A15 1.90221 0.00032 0.00002 0.00296 0.00298 1.90519 A16 1.91212 -0.00010 0.00028 -0.00215 -0.00187 1.91024 A17 1.90346 -0.00064 -0.00052 -0.00518 -0.00570 1.89777 A18 1.89804 0.00049 0.00033 0.00344 0.00377 1.90180 A19 1.92297 -0.00021 0.00110 0.00455 0.00559 1.92856 A20 1.99501 0.00138 0.00118 0.00664 0.00765 2.00266 A21 1.85227 0.00061 -0.00064 0.00026 -0.00042 1.85185 A22 1.89078 0.00077 0.00179 0.00319 0.00494 1.89571 A23 1.82836 0.00101 0.00001 0.00477 0.00481 1.83317 A24 1.96729 -0.00359 -0.00341 -0.01937 -0.02283 1.94446 A25 1.93961 0.00093 0.00026 0.00653 0.00679 1.94640 A26 1.92476 -0.00045 0.00097 -0.00169 -0.00073 1.92402 A27 1.91163 0.00023 0.00010 0.00071 0.00076 1.91239 A28 1.89937 0.00016 -0.00066 -0.00025 -0.00092 1.89845 A29 1.91506 0.00031 0.00116 0.00403 0.00519 1.92025 A30 1.88551 0.00034 -0.00006 0.00366 0.00362 1.88913 A31 1.92737 -0.00061 -0.00149 -0.00651 -0.00801 1.91936 D1 -0.98653 -0.00001 0.00157 0.01088 0.01245 -0.97408 D2 -3.09581 -0.00026 -0.00052 0.00651 0.00598 -3.08983 D3 1.07882 0.00025 0.00167 0.01419 0.01586 1.09468 D4 1.10497 0.00007 0.00180 0.01245 0.01426 1.11922 D5 -1.00430 -0.00018 -0.00028 0.00807 0.00779 -0.99652 D6 -3.11287 0.00033 0.00190 0.01576 0.01767 -3.09520 D7 -3.07243 0.00006 0.00173 0.01205 0.01378 -3.05865 D8 1.10149 -0.00019 -0.00036 0.00767 0.00731 1.10880 D9 -1.00707 0.00031 0.00183 0.01536 0.01719 -0.98989 D10 1.03707 0.00001 -0.00036 0.00252 0.00215 1.03922 D11 -3.13890 0.00021 0.00107 0.00492 0.00599 -3.13291 D12 -1.03676 -0.00013 -0.00009 0.00160 0.00152 -1.03524 D13 3.13930 -0.00004 -0.00019 0.00155 0.00136 3.14066 D14 -1.03666 0.00016 0.00125 0.00395 0.00519 -1.03147 D15 1.06548 -0.00019 0.00009 0.00063 0.00073 1.06620 D16 -1.05208 0.00001 -0.00033 0.00237 0.00203 -1.05004 D17 1.05514 0.00020 0.00110 0.00477 0.00587 1.06101 D18 -3.12590 -0.00014 -0.00005 0.00145 0.00140 -3.12450 D19 3.08231 0.00026 -0.00220 0.09681 0.09461 -3.10627 D20 0.96716 0.00048 -0.00417 0.09591 0.09174 1.05890 D21 -1.10939 0.00023 -0.00392 0.09290 0.08900 -1.02039 D22 -1.09166 0.00030 -0.00280 0.09713 0.09433 -0.99733 D23 3.07638 0.00051 -0.00476 0.09623 0.09145 -3.11535 D24 0.99983 0.00027 -0.00451 0.09322 0.08872 1.08855 D25 0.99269 0.00009 -0.00258 0.09352 0.09094 1.08363 D26 -1.12246 0.00031 -0.00454 0.09262 0.08807 -1.03439 D27 3.08418 0.00006 -0.00429 0.08961 0.08533 -3.11367 D28 -0.59863 0.00233 0.00141 0.09206 0.09356 -0.50507 D29 -2.74985 0.00107 -0.00202 0.07915 0.07705 -2.67280 D30 1.51844 0.00139 -0.00127 0.08231 0.08102 1.59946 D31 -3.06386 -0.00018 0.00034 -0.01998 -0.01958 -3.08344 D32 -0.97396 -0.00043 0.00110 -0.02003 -0.01889 -0.99285 D33 1.12046 -0.00019 0.00160 -0.01671 -0.01508 1.10538 D34 -1.02912 0.00031 0.00132 -0.01256 -0.01124 -1.04036 D35 1.06079 0.00006 0.00207 -0.01262 -0.01055 1.05024 D36 -3.12798 0.00030 0.00257 -0.00929 -0.00674 -3.13472 D37 1.02296 0.00000 0.00170 -0.01581 -0.01414 1.00882 D38 3.11287 -0.00025 0.00245 -0.01587 -0.01346 3.09941 D39 -1.07590 -0.00001 0.00295 -0.01255 -0.00964 -1.08555 Item Value Threshold Converged? Maximum Force 0.003587 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.166765 0.001800 NO RMS Displacement 0.033680 0.001200 NO Predicted change in Energy=-4.590328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431997 -0.885191 -1.227758 2 1 0 0.441826 -0.237767 -2.105185 3 1 0 1.327198 -1.506695 -1.211264 4 1 0 -0.466653 -1.500127 -1.231216 5 6 0 1.580093 0.927494 0.001013 6 1 0 1.516874 1.559025 -0.885870 7 1 0 1.550278 1.541407 0.901930 8 1 0 2.504438 0.349934 -0.022909 9 6 0 0.473693 -0.898217 1.234040 10 1 0 0.424051 -0.271176 2.125577 11 1 0 -0.363385 -1.595322 1.206845 12 1 0 1.410431 -1.455419 1.225693 13 6 0 -0.894043 0.811438 0.020287 14 1 0 -0.833983 1.460609 0.900070 15 1 0 -0.857599 1.404467 -0.895606 16 8 0 -2.002791 0.005531 -0.023804 17 7 0 0.414102 -0.023714 0.011421 18 1 0 -2.318494 -0.212910 0.864640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090474 0.000000 3 H 1.089919 1.786940 0.000000 4 H 1.088913 1.784015 1.793974 0.000000 5 C 2.472616 2.662622 2.731089 3.406010 0.000000 6 H 2.695930 2.422999 3.088770 3.662248 1.090591 7 H 3.416797 3.665634 3.715681 4.227204 1.090610 8 H 2.696702 2.989253 2.499030 3.702717 1.090212 9 C 2.462185 3.404061 2.660494 2.706295 2.465298 10 H 3.409096 4.230932 3.671062 3.683984 2.699447 11 H 2.657858 3.668905 2.951809 2.442103 3.405251 12 H 2.702205 3.676360 2.438917 3.092224 2.684567 13 C 2.488885 2.720847 3.438658 2.663129 2.476931 14 H 3.410737 3.680180 4.234776 3.666506 2.630642 15 H 2.648757 2.418371 3.653470 2.949939 2.640789 16 O 2.858510 3.219859 3.845219 2.466692 3.699687 17 N 1.509313 2.127583 2.127894 2.121243 1.504805 18 H 3.520695 4.054608 4.390254 3.078775 4.152752 6 7 8 9 10 6 H 0.000000 7 H 1.788199 0.000000 8 H 1.783784 1.784757 0.000000 9 C 3.408853 2.687210 2.694759 0.000000 10 H 3.689540 2.459910 3.054469 1.091094 0.000000 11 H 4.226669 3.687024 3.677053 1.089676 1.793736 12 H 3.681970 3.017507 2.452582 1.089964 1.784705 13 C 2.681889 2.699047 3.429946 2.503361 2.709552 14 H 2.953946 2.385631 3.637382 2.717648 2.466495 15 H 2.379518 3.007949 3.630004 3.407357 3.684827 16 O 3.942657 3.979975 4.520368 2.920942 3.253609 17 N 2.127511 2.129203 2.123745 1.504361 2.128613 18 H 4.573192 4.248107 4.936113 2.898691 3.019092 11 12 13 14 15 11 H 0.000000 12 H 1.779424 0.000000 13 C 2.735326 3.449963 0.000000 14 H 3.107135 3.694137 1.095010 0.000000 15 H 3.696387 4.221708 1.091729 1.796708 0.000000 16 O 2.600938 3.917359 1.371405 2.082524 2.007118 17 N 2.122139 2.125301 1.552032 2.133220 2.116512 18 H 2.418806 3.947033 1.947121 2.237340 2.801533 16 17 18 16 O 0.000000 17 N 2.417327 0.000000 18 H 0.967842 2.868948 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 0.448085 -0.187491 1.498212 2 1 0 0.484957 -1.256458 1.710541 3 1 0 1.339963 0.302528 1.888543 4 1 0 -0.452596 0.245253 1.930922 5 6 0 1.568826 -0.675570 -0.651102 6 1 0 1.532879 -1.740739 -0.419777 7 1 0 1.516413 -0.523698 -1.729813 8 1 0 2.491139 -0.244606 -0.261012 9 6 0 0.421157 1.479974 -0.313193 10 1 0 0.349239 1.615397 -1.393458 11 1 0 -0.417646 1.958826 0.191292 12 1 0 1.355507 1.906641 0.051454 13 6 0 -0.905336 -0.630578 -0.542982 14 1 0 -0.867179 -0.517042 -1.631422 15 1 0 -0.841007 -1.684643 -0.266071 16 8 0 -2.015670 -0.088569 0.052111 17 7 0 0.399167 0.009293 0.002582 18 1 0 -2.356871 0.664029 -0.451770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448612 2.6792875 2.6687771 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 284.8734332500 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= 4.62D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 -0.027835 0.000790 -0.003312 Ang= -3.21 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) = -289.394347352 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 -0.000228913 0.000087109 0.000052014 2 1 0.000163033 0.000014902 -0.000018496 3 1 0.000070434 -0.000021798 0.000107508 4 1 0.000219137 0.000052614 -0.000152478 5 6 -0.000165737 -0.000579665 -0.000125659 6 1 0.000015799 0.000087452 0.000081926 7 1 0.000150691 0.000061956 0.000126418 8 1 0.000065184 0.000191083 -0.000044413 9 6 -0.000585312 -0.000233243 -0.000500868 10 1 0.000187452 0.000039906 0.000103126 11 1 0.000081343 0.000165560 0.000257468 12 1 0.000137684 0.000115158 0.000061218 13 6 -0.001696561 0.000672138 -0.000503452 14 1 0.000413938 -0.000443305 0.000063579 15 1 0.000156926 0.000761618 0.000284696 16 8 0.000544225 -0.002277966 0.001048185 17 7 0.001499350 -0.000294050 -0.000400315 18 1 -0.001028673 0.001600531 -0.000440456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002277966 RMS 0.000593567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001528475 RMS 0.000325038 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.30D-04 DEPred=-4.59D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4604D-01 Trust test= 1.15D+00 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00217 0.00231 0.00280 0.00308 0.00970 Eigenvalues --- 0.04724 0.04885 0.04905 0.05587 0.05796 Eigenvalues --- 0.05813 0.05843 0.05862 0.05885 0.05931 Eigenvalues --- 0.06532 0.11464 0.13792 0.14228 0.14555 Eigenvalues --- 0.15806 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16127 0.16157 Eigenvalues --- 0.25442 0.28925 0.31123 0.31738 0.31886 Eigenvalues --- 0.33936 0.33945 0.34753 0.34755 0.34758 Eigenvalues --- 0.34765 0.34834 0.34839 0.34842 0.35082 Eigenvalues --- 0.35405 0.49141 0.54276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.97748363D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32484 -0.32484 Iteration 1 RMS(Cart)= 0.03480926 RMS(Int)= 0.00165904 Iteration 2 RMS(Cart)= 0.00164885 RMS(Int)= 0.00002294 Iteration 3 RMS(Cart)= 0.00000741 RMS(Int)= 0.00002242 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06070 0.00002 0.00005 0.00011 0.00017 2.06086 R2 2.05965 0.00007 0.00004 0.00030 0.00034 2.05999 R3 2.05775 -0.00021 0.00022 -0.00020 0.00002 2.05777 R4 2.85219 -0.00006 -0.00091 -0.00154 -0.00246 2.84973 R5 2.06092 -0.00002 -0.00001 -0.00004 -0.00005 2.06087 R6 2.06095 0.00013 -0.00009 0.00049 0.00040 2.06135 R7 2.06020 -0.00004 0.00017 -0.00008 0.00009 2.06029 R8 2.84367 -0.00010 -0.00146 -0.00171 -0.00316 2.84051 R9 2.06187 0.00010 -0.00006 0.00032 0.00026 2.06213 R10 2.05919 -0.00018 0.00042 0.00047 0.00089 2.06008 R11 2.05973 0.00006 0.00017 0.00049 0.00066 2.06040 R12 2.84283 -0.00012 -0.00187 -0.00357 -0.00544 2.83739 R13 2.06927 -0.00019 -0.00024 -0.00136 -0.00160 2.06767 R14 2.06307 0.00018 0.00023 0.00039 0.00062 2.06369 R15 2.59158 0.00077 -0.00287 -0.00342 -0.00628 2.58530 R16 2.93292 0.00153 0.00173 0.00956 0.01129 2.94420 R17 1.82896 -0.00043 0.00034 -0.00037 -0.00004 1.82892 A1 1.92125 0.00002 -0.00012 -0.00090 -0.00103 1.92022 A2 1.91789 -0.00005 -0.00010 0.00007 -0.00003 1.91786 A3 1.89848 -0.00001 0.00035 0.00057 0.00092 1.89940 A4 1.93463 -0.00004 -0.00014 -0.00074 -0.00088 1.93375 A5 1.89947 -0.00023 0.00091 -0.00098 -0.00007 1.89940 A6 1.89141 0.00031 -0.00089 0.00204 0.00115 1.89257 A7 1.92220 -0.00010 0.00016 -0.00102 -0.00086 1.92134 A8 1.91567 -0.00013 0.00016 -0.00058 -0.00042 1.91525 A9 1.90366 0.00005 -0.00039 0.00074 0.00035 1.90401 A10 1.91720 -0.00018 0.00029 -0.00116 -0.00087 1.91633 A11 1.90596 0.00011 -0.00036 0.00080 0.00045 1.90641 A12 1.89889 0.00025 0.00013 0.00127 0.00140 1.90028 A13 1.93167 -0.00012 0.00037 -0.00082 -0.00045 1.93122 A14 1.91681 -0.00010 -0.00009 -0.00277 -0.00286 1.91394 A15 1.90519 -0.00003 0.00097 -0.00002 0.00095 1.90614 A16 1.91024 0.00003 -0.00061 0.00100 0.00039 1.91063 A17 1.89777 0.00033 -0.00185 0.00133 -0.00052 1.89725 A18 1.90180 -0.00010 0.00122 0.00134 0.00256 1.90437 A19 1.92856 -0.00005 0.00182 0.00184 0.00360 1.93216 A20 2.00266 -0.00028 0.00248 0.00091 0.00326 2.00591 A21 1.85185 -0.00032 -0.00014 -0.00783 -0.00800 1.84385 A22 1.89571 0.00032 0.00160 0.00937 0.01095 1.90666 A23 1.83317 -0.00040 0.00156 -0.00183 -0.00024 1.83293 A24 1.94446 0.00071 -0.00742 -0.00309 -0.01053 1.93393 A25 1.94640 0.00012 0.00221 0.00416 0.00636 1.95277 A26 1.92402 -0.00023 -0.00024 0.00082 0.00057 1.92460 A27 1.91239 0.00014 0.00025 0.00147 0.00169 1.91408 A28 1.89845 0.00014 -0.00030 -0.00041 -0.00072 1.89772 A29 1.92025 -0.00001 0.00169 0.00315 0.00484 1.92509 A30 1.88913 0.00015 0.00117 0.00190 0.00309 1.89222 A31 1.91936 -0.00018 -0.00260 -0.00703 -0.00963 1.90973 D1 -0.97408 0.00006 0.00404 0.03070 0.03474 -0.93934 D2 -3.08983 0.00013 0.00194 0.02531 0.02725 -3.06258 D3 1.09468 0.00018 0.00515 0.03325 0.03841 1.13308 D4 1.11922 -0.00006 0.00463 0.02937 0.03400 1.15322 D5 -0.99652 0.00001 0.00253 0.02398 0.02651 -0.97001 D6 -3.09520 0.00007 0.00574 0.03192 0.03766 -3.05754 D7 -3.05865 -0.00006 0.00448 0.02911 0.03358 -3.02507 D8 1.10880 0.00001 0.00237 0.02372 0.02609 1.13488 D9 -0.98989 0.00006 0.00558 0.03166 0.03724 -0.95264 D10 1.03922 0.00010 0.00070 0.02418 0.02488 1.06410 D11 -3.13291 0.00012 0.00194 0.02858 0.03052 -3.10239 D12 -1.03524 -0.00002 0.00049 0.02305 0.02355 -1.01169 D13 3.14066 0.00008 0.00044 0.02386 0.02431 -3.11822 D14 -1.03147 0.00010 0.00169 0.02827 0.02995 -1.00152 D15 1.06620 -0.00004 0.00024 0.02274 0.02298 1.08918 D16 -1.05004 0.00008 0.00066 0.02369 0.02435 -1.02569 D17 1.06101 0.00010 0.00191 0.02809 0.02999 1.09100 D18 -3.12450 -0.00004 0.00046 0.02257 0.02303 -3.10147 D19 -3.10627 -0.00024 0.03073 -0.03796 -0.00722 -3.11349 D20 1.05890 -0.00004 0.02980 -0.04193 -0.01214 1.04676 D21 -1.02039 -0.00010 0.02891 -0.04187 -0.01295 -1.03334 D22 -0.99733 -0.00020 0.03064 -0.03815 -0.00751 -1.00484 D23 -3.11535 0.00000 0.02971 -0.04213 -0.01243 -3.12778 D24 1.08855 -0.00006 0.02882 -0.04206 -0.01324 1.07532 D25 1.08363 -0.00004 0.02954 -0.03539 -0.00585 1.07779 D26 -1.03439 0.00017 0.02861 -0.03936 -0.01077 -1.04515 D27 -3.11367 0.00011 0.02772 -0.03930 -0.01157 -3.12525 D28 -0.50507 0.00110 0.03039 0.10084 0.13130 -0.37377 D29 -2.67280 0.00112 0.02503 0.09041 0.11537 -2.55744 D30 1.59946 0.00102 0.02632 0.08880 0.11512 1.71458 D31 -3.08344 0.00025 -0.00636 0.05209 0.04578 -3.03767 D32 -0.99285 0.00014 -0.00614 0.05395 0.04785 -0.94500 D33 1.10538 0.00011 -0.00490 0.05478 0.04991 1.15529 D34 -1.04036 -0.00013 -0.00365 0.04981 0.04617 -0.99419 D35 1.05024 -0.00025 -0.00343 0.05167 0.04824 1.09848 D36 -3.13472 -0.00028 -0.00219 0.05250 0.05030 -3.08442 D37 1.00882 0.00038 -0.00459 0.05831 0.05369 1.06251 D38 3.09941 0.00026 -0.00437 0.06016 0.05576 -3.12802 D39 -1.08555 0.00023 -0.00313 0.06100 0.05782 -1.02773 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.140199 0.001800 NO RMS Displacement 0.034165 0.001200 NO Predicted change in Energy=-2.381910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449711 -0.883165 -1.235342 2 1 0 0.495250 -0.233302 -2.109944 3 1 0 1.331132 -1.523603 -1.199961 4 1 0 -0.460770 -1.479776 -1.264211 5 6 0 1.577821 0.931158 0.005544 6 1 0 1.501172 1.582859 -0.865516 7 1 0 1.553376 1.524457 0.920580 8 1 0 2.506678 0.362187 -0.040940 9 6 0 0.468721 -0.902769 1.224743 10 1 0 0.417870 -0.277976 2.117959 11 1 0 -0.372490 -1.595366 1.191617 12 1 0 1.402805 -1.465152 1.223136 13 6 0 -0.901813 0.797600 0.013220 14 1 0 -0.822564 1.474297 0.869374 15 1 0 -0.890907 1.357903 -0.924080 16 8 0 -1.991043 -0.029986 0.031180 17 7 0 0.419892 -0.027280 0.005897 18 1 0 -2.346809 -0.138720 0.924649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090562 0.000000 3 H 1.090099 1.786518 0.000000 4 H 1.088923 1.784078 1.793588 0.000000 5 C 2.470667 2.646360 2.745897 3.403048 0.000000 6 H 2.706218 2.420521 3.129038 3.658949 1.090567 7 H 3.415073 3.659704 3.719780 4.225579 1.090822 8 H 2.684886 2.946393 2.506281 3.700672 1.090259 9 C 2.460236 3.401328 2.647334 2.718783 2.465732 10 H 3.407622 4.228847 3.659812 3.695322 2.696254 11 H 2.659582 3.675391 2.937196 2.460131 3.404967 12 H 2.700224 3.667497 2.424862 3.108057 2.693596 13 C 2.492086 2.742694 3.441778 2.648168 2.483239 14 H 3.406778 3.678160 4.231779 3.661916 2.608265 15 H 2.629929 2.420669 3.649198 2.890179 2.672252 16 O 2.879109 3.287461 3.844924 2.474200 3.696112 17 N 1.508013 2.127183 2.126837 2.120963 1.503131 18 H 3.611133 4.158726 4.467563 3.185386 4.170385 6 7 8 9 10 6 H 0.000000 7 H 1.787813 0.000000 8 H 1.783538 1.784427 0.000000 9 C 3.407856 2.675896 2.712073 0.000000 10 H 3.679317 2.443738 3.071445 1.091231 0.000000 11 H 4.224159 3.676373 3.693348 1.090148 1.793960 12 H 3.696284 3.008650 2.481047 1.090316 1.783308 13 C 2.676405 2.716538 3.436616 2.497480 2.707093 14 H 2.901961 2.377021 3.626198 2.728396 2.483566 15 H 2.403347 3.066763 3.648969 3.402451 3.693643 16 O 3.949797 3.971176 4.515363 2.869980 3.196718 17 N 2.126282 2.128220 2.123336 1.501483 2.126889 18 H 4.579900 4.240002 4.973893 2.932752 3.014437 11 12 13 14 15 11 H 0.000000 12 H 1.780342 0.000000 13 C 2.719391 3.448942 0.000000 14 H 3.119172 3.703750 1.094166 0.000000 15 H 3.669704 4.223895 1.092058 1.798526 0.000000 16 O 2.533129 3.872810 1.368080 2.081053 2.012227 17 N 2.119597 2.124915 1.558006 2.131671 2.121741 18 H 2.468000 3.988498 1.948182 2.219955 2.788787 16 17 18 16 O 0.000000 17 N 2.411069 0.000000 18 H 0.967823 2.917389 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 0.492864 -0.436310 1.441130 2 1 0 0.596817 -1.521605 1.466673 3 1 0 1.362601 0.032842 1.901316 4 1 0 -0.421949 -0.139728 1.951924 5 6 0 1.570743 -0.519097 -0.780473 6 1 0 1.552539 -1.609225 -0.755452 7 1 0 1.501295 -0.166831 -1.810511 8 1 0 2.493444 -0.155797 -0.327373 9 6 0 0.370253 1.510088 -0.058624 10 1 0 0.276098 1.824403 -1.099358 11 1 0 -0.476383 1.866137 0.528623 12 1 0 1.295677 1.904875 0.361522 13 6 0 -0.906730 -0.562345 -0.616962 14 1 0 -0.868223 -0.302232 -1.679062 15 1 0 -0.834885 -1.643572 -0.481401 16 8 0 -2.005604 -0.096140 0.051450 17 7 0 0.402641 0.010244 0.003580 18 1 0 -2.413465 0.654128 -0.403992 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5550447 2.6813086 2.6754539 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 285.0197331592 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= 4.63D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996358 -0.084394 -0.007254 -0.009837 Ang= -9.78 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) = -289.394576760 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000159039 -0.000007316 -0.000405878 2 1 0.000140970 0.000081190 0.000067516 3 1 -0.000049238 -0.000029249 -0.000036963 4 1 0.000097416 -0.000292506 0.000223758 5 6 0.000051058 -0.000173896 0.000122314 6 1 0.000016222 0.000095080 -0.000073233 7 1 0.000140411 -0.000024708 -0.000016834 8 1 0.000037071 0.000078517 -0.000057139 9 6 0.000039666 -0.001812006 0.000705009 10 1 0.000016931 0.000101654 0.000019862 11 1 0.000470894 0.000611930 0.000205518 12 1 0.000169233 0.000412966 -0.000144511 13 6 0.002149403 0.000610859 -0.000142647 14 1 -0.000273335 0.000188272 0.000043239 15 1 0.000500746 0.000779674 0.000196537 16 8 -0.002777482 -0.002420397 0.000461156 17 7 -0.000775977 0.000891347 -0.000416399 18 1 0.000205050 0.000908590 -0.000751304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002777482 RMS 0.000719136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002958591 RMS 0.000455482 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 2 3 4 5 DE= -2.29D-04 DEPred=-2.38D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.4270D+00 8.7366D-01 Trust test= 9.63D-01 RLast= 2.91D-01 DXMaxT set to 8.74D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00222 0.00263 0.00280 0.00346 0.00669 Eigenvalues --- 0.04746 0.04857 0.04999 0.05711 0.05798 Eigenvalues --- 0.05807 0.05843 0.05852 0.05884 0.05933 Eigenvalues --- 0.06596 0.11367 0.13836 0.14495 0.14720 Eigenvalues --- 0.15950 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16108 0.16152 0.16290 Eigenvalues --- 0.24934 0.29352 0.31122 0.31776 0.31936 Eigenvalues --- 0.33930 0.33955 0.34753 0.34755 0.34760 Eigenvalues --- 0.34766 0.34836 0.34838 0.34844 0.35121 Eigenvalues --- 0.35475 0.51275 0.55098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.79193925D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86748 0.36031 -0.22779 Iteration 1 RMS(Cart)= 0.02339554 RMS(Int)= 0.00035109 Iteration 2 RMS(Cart)= 0.00041591 RMS(Int)= 0.00001126 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06086 0.00000 0.00002 0.00003 0.00004 2.06091 R2 2.05999 -0.00002 -0.00002 0.00004 0.00002 2.06001 R3 2.05777 0.00007 0.00015 0.00008 0.00023 2.05800 R4 2.84973 0.00027 -0.00032 0.00031 -0.00001 2.84973 R5 2.06087 0.00011 0.00000 0.00023 0.00023 2.06110 R6 2.06135 -0.00003 -0.00011 0.00014 0.00003 2.06138 R7 2.06029 -0.00001 0.00011 -0.00014 -0.00003 2.06026 R8 2.84051 0.00017 -0.00060 0.00016 -0.00044 2.84007 R9 2.06213 0.00007 -0.00007 0.00023 0.00015 2.06228 R10 2.06008 -0.00076 0.00018 -0.00137 -0.00120 2.05888 R11 2.06040 -0.00007 0.00003 0.00004 0.00007 2.06047 R12 2.83739 0.00106 -0.00059 0.00168 0.00109 2.83848 R13 2.06767 0.00013 0.00004 -0.00011 -0.00007 2.06761 R14 2.06369 0.00024 0.00008 0.00094 0.00102 2.06471 R15 2.58530 0.00296 -0.00118 0.00401 0.00284 2.58813 R16 2.94420 0.00020 -0.00028 0.00153 0.00125 2.94546 R17 1.82892 -0.00087 0.00024 -0.00127 -0.00103 1.82789 A1 1.92022 -0.00001 0.00005 -0.00048 -0.00043 1.91979 A2 1.91786 0.00022 -0.00006 0.00196 0.00189 1.91975 A3 1.89940 -0.00011 0.00012 -0.00001 0.00011 1.89951 A4 1.93375 -0.00012 0.00002 -0.00155 -0.00153 1.93223 A5 1.89940 0.00006 0.00065 -0.00083 -0.00018 1.89922 A6 1.89257 -0.00004 -0.00078 0.00093 0.00015 1.89272 A7 1.92134 -0.00006 0.00023 -0.00056 -0.00034 1.92100 A8 1.91525 -0.00008 0.00017 -0.00070 -0.00053 1.91472 A9 1.90401 0.00001 -0.00032 0.00070 0.00038 1.90439 A10 1.91633 -0.00011 0.00032 -0.00091 -0.00059 1.91574 A11 1.90641 0.00014 -0.00031 0.00123 0.00093 1.90733 A12 1.90028 0.00009 -0.00009 0.00027 0.00018 1.90046 A13 1.93122 -0.00006 0.00032 -0.00081 -0.00049 1.93073 A14 1.91394 0.00013 0.00032 -0.00143 -0.00112 1.91283 A15 1.90614 -0.00011 0.00055 -0.00143 -0.00088 1.90526 A16 1.91063 0.00030 -0.00048 0.00358 0.00310 1.91374 A17 1.89725 0.00026 -0.00123 0.00235 0.00112 1.89837 A18 1.90437 -0.00052 0.00052 -0.00227 -0.00176 1.90261 A19 1.93216 -0.00023 0.00080 -0.00354 -0.00277 1.92939 A20 2.00591 -0.00050 0.00131 -0.00021 0.00103 2.00695 A21 1.84385 0.00022 0.00097 -0.00101 -0.00005 1.84380 A22 1.90666 0.00010 -0.00033 0.00747 0.00713 1.91379 A23 1.83293 -0.00070 0.00113 -0.00389 -0.00274 1.83019 A24 1.93393 0.00110 -0.00380 0.00046 -0.00336 1.93058 A25 1.95277 -0.00079 0.00070 -0.00283 -0.00212 1.95064 A26 1.92460 0.00020 -0.00024 -0.00068 -0.00093 1.92366 A27 1.91408 -0.00011 -0.00005 0.00036 0.00030 1.91438 A28 1.89772 -0.00024 -0.00011 -0.00089 -0.00102 1.89671 A29 1.92509 -0.00036 0.00054 -0.00099 -0.00044 1.92465 A30 1.89222 -0.00016 0.00041 -0.00084 -0.00042 1.89180 A31 1.90973 0.00069 -0.00055 0.00307 0.00252 1.91225 D1 -0.93934 -0.00003 -0.00177 -0.00078 -0.00255 -0.94189 D2 -3.06258 0.00037 -0.00225 0.00066 -0.00159 -3.06417 D3 1.13308 -0.00025 -0.00148 -0.00275 -0.00422 1.12886 D4 1.15322 -0.00007 -0.00126 -0.00185 -0.00311 1.15011 D5 -0.97001 0.00033 -0.00174 -0.00042 -0.00216 -0.97217 D6 -3.05754 -0.00030 -0.00097 -0.00383 -0.00479 -3.06232 D7 -3.02507 -0.00020 -0.00131 -0.00366 -0.00498 -3.03004 D8 1.13488 0.00019 -0.00179 -0.00223 -0.00402 1.13086 D9 -0.95264 -0.00043 -0.00102 -0.00564 -0.00665 -0.95929 D10 1.06410 0.00000 -0.00281 0.01792 0.01511 1.07921 D11 -3.10239 -0.00024 -0.00268 0.01727 0.01459 -3.08781 D12 -1.01169 0.00028 -0.00277 0.01991 0.01714 -0.99454 D13 -3.11822 0.00003 -0.00291 0.01840 0.01549 -3.10273 D14 -1.00152 -0.00021 -0.00279 0.01775 0.01496 -0.98656 D15 1.08918 0.00031 -0.00288 0.02039 0.01752 1.10670 D16 -1.02569 0.00004 -0.00276 0.01819 0.01542 -1.01027 D17 1.09100 -0.00021 -0.00264 0.01754 0.01490 1.10590 D18 -3.10147 0.00031 -0.00273 0.02018 0.01746 -3.08402 D19 -3.11349 -0.00010 0.02251 -0.01844 0.00407 -3.10942 D20 1.04676 -0.00005 0.02251 -0.01718 0.00532 1.05208 D21 -1.03334 -0.00005 0.02199 -0.01745 0.00454 -1.02879 D22 -1.00484 -0.00009 0.02248 -0.01886 0.00362 -1.00121 D23 -3.12778 -0.00004 0.02248 -0.01760 0.00487 -3.12290 D24 1.07532 -0.00004 0.02196 -0.01787 0.00410 1.07941 D25 1.07779 0.00012 0.02149 -0.01448 0.00701 1.08479 D26 -1.04515 0.00017 0.02149 -0.01323 0.00826 -1.03690 D27 -3.12525 0.00017 0.02097 -0.01350 0.00748 -3.11777 D28 -0.37377 -0.00006 0.00391 0.04555 0.04950 -0.32427 D29 -2.55744 0.00054 0.00226 0.04436 0.04658 -2.51086 D30 1.71458 0.00070 0.00320 0.04443 0.04764 1.76222 D31 -3.03767 0.00009 -0.01053 -0.03187 -0.04237 -3.08003 D32 -0.94500 0.00010 -0.01064 -0.03370 -0.04432 -0.98932 D33 1.15529 -0.00004 -0.01005 -0.03359 -0.04362 1.11167 D34 -0.99419 -0.00038 -0.00868 -0.03807 -0.04675 -1.04093 D35 1.09848 -0.00038 -0.00880 -0.03990 -0.04870 1.04978 D36 -3.08442 -0.00051 -0.00820 -0.03979 -0.04800 -3.13241 D37 1.06251 -0.00011 -0.01034 -0.03122 -0.04157 1.02094 D38 -3.12802 -0.00010 -0.01045 -0.03306 -0.04352 3.11165 D39 -1.02773 -0.00023 -0.00986 -0.03294 -0.04282 -1.07055 Item Value Threshold Converged? Maximum Force 0.002959 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.103862 0.001800 NO RMS Displacement 0.023472 0.001200 NO Predicted change in Energy=-9.315818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443164 -0.887726 -1.228566 2 1 0 0.480694 -0.240652 -2.105640 3 1 0 1.326580 -1.525673 -1.197910 4 1 0 -0.465097 -1.488331 -1.247524 5 6 0 1.578924 0.929882 -0.001524 6 1 0 1.488710 1.588805 -0.865981 7 1 0 1.570798 1.516109 0.918367 8 1 0 2.506681 0.361135 -0.068048 9 6 0 0.478530 -0.899494 1.232119 10 1 0 0.428815 -0.271118 2.122982 11 1 0 -0.359323 -1.595461 1.206181 12 1 0 1.416795 -1.454938 1.228274 13 6 0 -0.900714 0.798384 0.020309 14 1 0 -0.836388 1.446894 0.899182 15 1 0 -0.867647 1.391175 -0.896900 16 8 0 -1.989133 -0.032482 -0.007236 17 7 0 0.420849 -0.027943 0.010131 18 1 0 -2.384205 -0.135202 0.869688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090584 0.000000 3 H 1.090110 1.786274 0.000000 4 H 1.089047 1.785381 1.792753 0.000000 5 C 2.469673 2.646425 2.743131 3.402689 0.000000 6 H 2.712534 2.428942 3.136308 3.664928 1.090689 7 H 3.414572 3.663216 3.713584 4.226418 1.090838 8 H 2.676669 2.935737 2.495851 3.693664 1.090244 9 C 2.460967 3.402163 2.648835 2.717681 2.465636 10 H 3.407827 4.229050 3.661722 3.693372 2.697903 11 H 2.659486 3.675499 2.937140 2.458319 3.404807 12 H 2.702914 3.669572 2.428890 3.110018 2.688133 13 C 2.491720 2.739990 3.441822 2.650703 2.483219 14 H 3.408081 3.689373 4.232302 3.655373 2.629127 15 H 2.649834 2.437609 3.662409 2.928573 2.645790 16 O 2.852922 3.247566 3.826393 2.445506 3.695567 17 N 1.508010 2.127278 2.126712 2.121162 1.502899 18 H 3.600413 4.131748 4.469709 3.161727 4.195213 6 7 8 9 10 6 H 0.000000 7 H 1.787714 0.000000 8 H 1.783293 1.784056 0.000000 9 C 3.407949 2.669574 2.719010 0.000000 10 H 3.676491 2.439139 3.085106 1.091313 0.000000 11 H 4.224764 3.672883 3.696743 1.089514 1.793201 12 H 3.695327 2.991133 2.483228 1.090355 1.782705 13 C 2.668262 2.725804 3.436472 2.500718 2.707899 14 H 2.922673 2.408257 3.645616 2.710239 2.459673 15 H 2.364832 3.042502 3.624096 3.404715 3.682896 16 O 3.932099 3.990988 4.513422 2.894318 3.231292 17 N 2.126446 2.128702 2.123250 1.502060 2.126814 18 H 4.580853 4.286169 5.004644 2.985088 3.082580 11 12 13 14 15 11 H 0.000000 12 H 1.781806 0.000000 13 C 2.725783 3.450723 0.000000 14 H 3.094796 3.688600 1.094130 0.000000 15 H 3.687999 4.223198 1.092596 1.797219 0.000000 16 O 2.563506 3.892328 1.369581 2.083019 2.018919 17 N 2.120452 2.124170 1.558669 2.132183 2.120572 18 H 2.519073 4.039541 1.947761 2.213512 2.783992 16 17 18 16 O 0.000000 17 N 2.410049 0.000000 18 H 0.967279 2.935757 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 0.462125 -0.355052 1.464750 2 1 0 0.542011 -1.439076 1.553540 3 1 0 1.335523 0.120873 1.910855 4 1 0 -0.452242 -0.008545 1.944218 5 6 0 1.572118 -0.584474 -0.729462 6 1 0 1.524025 -1.671612 -0.655834 7 1 0 1.535563 -0.278244 -1.775795 8 1 0 2.494485 -0.225502 -0.272285 9 6 0 0.401386 1.505330 -0.145110 10 1 0 0.324943 1.760432 -1.203432 11 1 0 -0.443568 1.911957 0.409641 12 1 0 1.331977 1.903105 0.260660 13 6 0 -0.907953 -0.575026 -0.604831 14 1 0 -0.869728 -0.337887 -1.672270 15 1 0 -0.831649 -1.653713 -0.448690 16 8 0 -2.004908 -0.090331 0.056617 17 7 0 0.402429 0.010586 0.002956 18 1 0 -2.435134 0.622093 -0.436317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5544761 2.6806051 2.6737728 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 284.9515766310 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= 4.66D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999589 0.027657 0.004736 0.005865 Ang= 3.29 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) = -289.394657890 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 -0.000101061 -0.000336599 -0.000447220 2 1 -0.000019153 0.000053590 0.000048803 3 1 0.000066403 0.000088420 0.000058394 4 1 0.000228191 0.000014080 0.000031558 5 6 0.000184670 0.000061276 0.000243088 6 1 0.000073108 -0.000046552 -0.000048106 7 1 -0.000005232 0.000029175 -0.000027829 8 1 0.000020312 0.000031058 0.000048887 9 6 0.000377129 -0.001057683 0.000596457 10 1 -0.000028633 0.000035902 -0.000045031 11 1 0.000085420 0.000317422 0.000085414 12 1 -0.000037213 0.000106527 -0.000133164 13 6 0.002599159 0.000031653 -0.000324365 14 1 -0.000390055 0.000152289 0.000004660 15 1 -0.000009704 0.000228732 0.000143654 16 8 -0.001918223 -0.001252661 0.000477803 17 7 -0.001293026 0.001055825 -0.000419660 18 1 0.000167906 0.000487547 -0.000293343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599159 RMS 0.000580212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851169 RMS 0.000295652 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 2 3 4 5 6 DE= -8.11D-05 DEPred=-9.32D-05 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.4693D+00 4.9939D-01 Trust test= 8.71D-01 RLast= 1.66D-01 DXMaxT set to 8.74D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00236 0.00272 0.00314 0.00465 0.00509 Eigenvalues --- 0.04742 0.04828 0.04944 0.05733 0.05800 Eigenvalues --- 0.05832 0.05848 0.05863 0.05896 0.05958 Eigenvalues --- 0.06499 0.11683 0.13762 0.14499 0.14629 Eigenvalues --- 0.15957 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16103 0.16159 0.16240 Eigenvalues --- 0.24934 0.30393 0.31140 0.31668 0.31859 Eigenvalues --- 0.33945 0.33953 0.34753 0.34757 0.34761 Eigenvalues --- 0.34766 0.34836 0.34839 0.34846 0.35183 Eigenvalues --- 0.35347 0.48639 0.54127 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.58580080D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10576 0.03057 -0.22231 0.08598 Iteration 1 RMS(Cart)= 0.01105216 RMS(Int)= 0.00014733 Iteration 2 RMS(Cart)= 0.00014003 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06091 -0.00001 0.00001 -0.00002 -0.00001 2.06090 R2 2.06001 0.00000 0.00004 -0.00003 0.00001 2.06002 R3 2.05800 -0.00020 -0.00003 -0.00029 -0.00032 2.05768 R4 2.84973 0.00036 -0.00009 0.00101 0.00092 2.85064 R5 2.06110 0.00000 0.00002 0.00008 0.00010 2.06121 R6 2.06138 -0.00001 0.00008 -0.00012 -0.00004 2.06135 R7 2.06026 0.00000 -0.00004 0.00003 0.00000 2.06026 R8 2.84007 0.00026 -0.00009 0.00048 0.00039 2.84046 R9 2.06228 -0.00002 0.00007 -0.00011 -0.00004 2.06224 R10 2.05888 -0.00027 -0.00012 -0.00080 -0.00091 2.05797 R11 2.06047 -0.00009 0.00005 -0.00021 -0.00016 2.06031 R12 2.83848 0.00077 -0.00013 0.00244 0.00231 2.84079 R13 2.06761 0.00007 -0.00016 0.00028 0.00012 2.06772 R14 2.06471 0.00000 0.00013 0.00030 0.00043 2.06514 R15 2.58813 0.00185 0.00020 0.00355 0.00375 2.59188 R16 2.94546 -0.00057 0.00121 -0.00310 -0.00189 2.94357 R17 1.82789 -0.00039 -0.00020 -0.00066 -0.00086 1.82703 A1 1.91979 0.00008 -0.00015 0.00015 0.00000 1.91979 A2 1.91975 0.00005 0.00022 0.00101 0.00123 1.92098 A3 1.89951 -0.00009 0.00005 -0.00041 -0.00037 1.89914 A4 1.93223 0.00002 -0.00024 -0.00026 -0.00051 1.93172 A5 1.89922 -0.00016 -0.00027 -0.00066 -0.00093 1.89829 A6 1.89272 0.00010 0.00041 0.00014 0.00055 1.89327 A7 1.92100 -0.00001 -0.00020 0.00020 0.00000 1.92100 A8 1.91472 -0.00005 -0.00015 -0.00034 -0.00049 1.91423 A9 1.90439 0.00003 0.00019 0.00027 0.00046 1.90485 A10 1.91574 -0.00003 -0.00026 -0.00003 -0.00029 1.91545 A11 1.90733 0.00002 0.00025 0.00025 0.00050 1.90784 A12 1.90046 0.00004 0.00017 -0.00035 -0.00018 1.90028 A13 1.93073 -0.00002 -0.00021 -0.00054 -0.00075 1.92998 A14 1.91283 0.00012 -0.00048 0.00092 0.00044 1.91327 A15 1.90526 -0.00007 -0.00022 -0.00052 -0.00074 1.90452 A16 1.91374 0.00015 0.00054 0.00189 0.00243 1.91617 A17 1.89837 0.00001 0.00054 -0.00084 -0.00030 1.89807 A18 1.90261 -0.00019 -0.00016 -0.00095 -0.00111 1.90150 A19 1.92939 -0.00011 -0.00028 -0.00231 -0.00259 1.92680 A20 2.00695 -0.00067 -0.00010 -0.00281 -0.00290 2.00405 A21 1.84380 0.00024 -0.00106 0.00314 0.00208 1.84588 A22 1.91379 -0.00006 0.00182 0.00255 0.00438 1.91817 A23 1.83019 -0.00025 -0.00074 -0.00015 -0.00090 1.82929 A24 1.93058 0.00091 0.00017 -0.00021 -0.00004 1.93054 A25 1.95064 -0.00055 0.00006 -0.00376 -0.00371 1.94694 A26 1.92366 0.00006 0.00004 -0.00084 -0.00080 1.92287 A27 1.91438 -0.00008 0.00020 -0.00051 -0.00031 1.91407 A28 1.89671 0.00002 -0.00013 0.00055 0.00042 1.89713 A29 1.92465 -0.00017 0.00017 -0.00171 -0.00154 1.92311 A30 1.89180 -0.00009 0.00007 -0.00095 -0.00089 1.89091 A31 1.91225 0.00027 -0.00036 0.00353 0.00317 1.91542 D1 -0.94189 -0.00006 0.00340 -0.02122 -0.01782 -0.95971 D2 -3.06417 0.00017 0.00303 -0.01822 -0.01519 -3.07936 D3 1.12886 -0.00012 0.00343 -0.02254 -0.01911 1.10975 D4 1.15011 -0.00011 0.00308 -0.02167 -0.01858 1.13153 D5 -0.97217 0.00011 0.00272 -0.01867 -0.01595 -0.98812 D6 -3.06232 -0.00018 0.00311 -0.02299 -0.01988 -3.08220 D7 -3.03004 -0.00012 0.00287 -0.02228 -0.01942 -3.04946 D8 1.13086 0.00011 0.00250 -0.01928 -0.01678 1.11408 D9 -0.95929 -0.00019 0.00290 -0.02360 -0.02071 -0.98000 D10 1.07921 0.00001 0.00480 -0.01268 -0.00787 1.07134 D11 -3.08781 -0.00017 0.00519 -0.01498 -0.00979 -3.09760 D12 -0.99454 0.00001 0.00489 -0.01228 -0.00739 -1.00193 D13 -3.10273 0.00003 0.00483 -0.01212 -0.00729 -3.11002 D14 -0.98656 -0.00015 0.00522 -0.01442 -0.00920 -0.99577 D15 1.10670 0.00003 0.00492 -0.01172 -0.00680 1.09990 D16 -1.01027 0.00002 0.00478 -0.01222 -0.00745 -1.01771 D17 1.10590 -0.00015 0.00516 -0.01453 -0.00936 1.09654 D18 -3.08402 0.00002 0.00486 -0.01183 -0.00696 -3.09098 D19 -3.10942 -0.00010 -0.00869 0.00227 -0.00642 -3.11584 D20 1.05208 -0.00001 -0.00898 0.00475 -0.00423 1.04785 D21 -1.02879 0.00004 -0.00894 0.00477 -0.00416 -1.03296 D22 -1.00121 -0.00016 -0.00875 0.00078 -0.00797 -1.00918 D23 -3.12290 -0.00007 -0.00904 0.00326 -0.00578 -3.12868 D24 1.07941 -0.00002 -0.00900 0.00329 -0.00571 1.07370 D25 1.08479 -0.00009 -0.00788 0.00202 -0.00586 1.07893 D26 -1.03690 0.00000 -0.00817 0.00450 -0.00367 -1.04057 D27 -3.11777 0.00005 -0.00812 0.00453 -0.00360 -3.12137 D28 -0.32427 -0.00022 0.01509 0.01704 0.03213 -0.29214 D29 -2.51086 0.00049 0.01403 0.02020 0.03424 -2.47662 D30 1.76222 0.00030 0.01377 0.01902 0.03279 1.79501 D31 -3.08003 0.00008 0.00344 0.00739 0.01083 -3.06920 D32 -0.98932 0.00011 0.00346 0.00615 0.00960 -0.97972 D33 1.11167 0.00001 0.00349 0.00559 0.00907 1.12074 D34 -1.04093 -0.00005 0.00232 0.00610 0.00842 -1.03252 D35 1.04978 -0.00002 0.00233 0.00485 0.00719 1.05696 D36 -3.13241 -0.00012 0.00236 0.00429 0.00666 -3.12576 D37 1.02094 0.00021 0.00414 0.00891 0.01306 1.03399 D38 3.11165 0.00023 0.00416 0.00767 0.01183 3.12347 D39 -1.07055 0.00013 0.00418 0.00711 0.01130 -1.05925 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.055294 0.001800 NO RMS Displacement 0.011029 0.001200 NO Predicted change in Energy=-2.917943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446072 -0.887353 -1.230992 2 1 0 0.466448 -0.237981 -2.106930 3 1 0 1.340356 -1.510305 -1.207904 4 1 0 -0.451578 -1.503567 -1.243593 5 6 0 1.577368 0.929080 0.001663 6 1 0 1.492879 1.584303 -0.866246 7 1 0 1.563310 1.519265 0.918923 8 1 0 2.505914 0.360703 -0.056461 9 6 0 0.479595 -0.904688 1.230810 10 1 0 0.433646 -0.277393 2.122610 11 1 0 -0.360255 -1.597544 1.206459 12 1 0 1.417295 -1.460870 1.222312 13 6 0 -0.900781 0.796065 0.018212 14 1 0 -0.835826 1.451572 0.891910 15 1 0 -0.868425 1.384076 -0.902366 16 8 0 -1.990842 -0.036231 0.002565 17 7 0 0.419889 -0.029826 0.009782 18 1 0 -2.397033 -0.105942 0.877148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090581 0.000000 3 H 1.090113 1.786274 0.000000 4 H 1.088878 1.786010 1.792303 0.000000 5 C 2.469554 2.653741 2.733099 3.403683 0.000000 6 H 2.708861 2.431785 3.117145 3.668549 1.090743 7 H 3.414991 3.666989 3.708288 4.227738 1.090817 8 H 2.679573 2.953348 2.486969 3.692092 1.090242 9 C 2.462091 3.403701 2.656126 2.710795 2.465485 10 H 3.408644 4.229851 3.665313 3.690318 2.694828 11 H 2.663776 3.675649 2.954461 2.453554 3.404372 12 H 2.700166 3.671978 2.431936 3.094382 2.688395 13 C 2.491670 2.730347 3.441715 2.661248 2.481772 14 H 3.408892 3.680156 4.232931 3.666179 2.624699 15 H 2.644861 2.421555 3.653699 2.937462 2.646922 16 O 2.860878 3.244834 3.838621 2.464816 3.696478 17 N 1.508495 2.127432 2.126462 2.121867 1.503105 18 H 3.624652 4.137835 4.504193 3.199326 4.199239 6 7 8 9 10 6 H 0.000000 7 H 1.787741 0.000000 8 H 1.783028 1.783856 0.000000 9 C 3.408734 2.673437 2.713715 0.000000 10 H 3.677112 2.439874 3.074054 1.091292 0.000000 11 H 4.225442 3.673864 3.693862 1.089031 1.792319 12 H 3.693354 2.999095 2.477595 1.090272 1.782896 13 C 2.670804 2.721405 3.435212 2.503676 2.713209 14 H 2.920890 2.400243 3.640965 2.719769 2.472954 15 H 2.370054 3.041169 3.626157 3.406764 3.688679 16 O 3.939197 3.986387 4.514626 2.892380 3.229689 17 N 2.127004 2.129233 2.123299 1.503283 2.127328 18 H 4.585604 4.281047 5.012810 3.006337 3.097308 11 12 13 14 15 11 H 0.000000 12 H 1.782867 0.000000 13 C 2.726438 3.452114 0.000000 14 H 3.101970 3.697031 1.094193 0.000000 15 H 3.687200 4.222854 1.092826 1.795841 0.000000 16 O 2.558491 3.890087 1.371566 2.082919 2.023856 17 N 2.120944 2.124367 1.557670 2.132958 2.119171 18 H 2.545936 4.062520 1.946833 2.205319 2.779112 16 17 18 16 O 0.000000 17 N 2.410750 0.000000 18 H 0.966822 2.948417 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 0.471529 -0.323809 1.471706 2 1 0 0.536272 -1.406727 1.583352 3 1 0 1.357252 0.148393 1.896990 4 1 0 -0.431349 0.048097 1.953530 5 6 0 1.568663 -0.598012 -0.723700 6 1 0 1.528363 -1.683028 -0.619598 7 1 0 1.521815 -0.321182 -1.777764 8 1 0 2.492670 -0.221156 -0.284587 9 6 0 0.399736 1.502910 -0.177486 10 1 0 0.322514 1.734696 -1.241079 11 1 0 -0.445720 1.920138 0.367596 12 1 0 1.330901 1.908449 0.218950 13 6 0 -0.909222 -0.592077 -0.584985 14 1 0 -0.874571 -0.388373 -1.659491 15 1 0 -0.831265 -1.665996 -0.398201 16 8 0 -2.006519 -0.084003 0.062312 17 7 0 0.401635 0.010426 0.002366 18 1 0 -2.450404 0.591655 -0.467968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5512267 2.6779853 2.6708253 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 284.8411671826 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= 4.67D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011307 -0.001874 -0.000227 Ang= 1.31 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) = -289.394693675 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000005018 -0.000222458 -0.000104756 2 1 -0.000027388 -0.000008066 0.000031114 3 1 0.000023803 0.000018146 0.000051791 4 1 0.000005000 0.000084314 -0.000029620 5 6 0.000244674 0.000102468 0.000027031 6 1 0.000017450 -0.000038333 -0.000014758 7 1 -0.000050399 -0.000015890 -0.000009464 8 1 0.000003815 0.000024877 0.000019482 9 6 0.000200191 -0.000394638 0.000303263 10 1 0.000006155 0.000057225 -0.000042489 11 1 -0.000090756 0.000114166 0.000017936 12 1 -0.000063480 0.000040157 -0.000125425 13 6 0.001812978 -0.000228629 0.000015236 14 1 -0.000213323 -0.000007666 0.000015285 15 1 -0.000195872 0.000000736 0.000075161 16 8 -0.000566179 -0.000466551 -0.000098795 17 7 -0.001144972 0.000833190 -0.000144965 18 1 0.000033284 0.000106954 0.000013972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001812978 RMS 0.000347020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053752 RMS 0.000150119 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -3.58D-05 DEPred=-2.92D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 1.4693D+00 2.7053D-01 Trust test= 1.23D+00 RLast= 9.02D-02 DXMaxT set to 8.74D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00218 0.00271 0.00308 0.00452 0.00530 Eigenvalues --- 0.04680 0.04807 0.05009 0.05739 0.05796 Eigenvalues --- 0.05847 0.05848 0.05872 0.05912 0.05955 Eigenvalues --- 0.06595 0.11154 0.13653 0.14485 0.14702 Eigenvalues --- 0.15591 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16045 0.16118 0.16162 0.16357 Eigenvalues --- 0.24610 0.29535 0.31135 0.31774 0.33316 Eigenvalues --- 0.33949 0.34103 0.34753 0.34757 0.34763 Eigenvalues --- 0.34767 0.34832 0.34839 0.34847 0.35188 Eigenvalues --- 0.36306 0.47635 0.54336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.66969941D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13603 0.01327 -0.10655 -0.11409 0.07134 Iteration 1 RMS(Cart)= 0.00771895 RMS(Int)= 0.00005252 Iteration 2 RMS(Cart)= 0.00005468 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06090 -0.00003 0.00000 -0.00008 -0.00008 2.06082 R2 2.06002 0.00001 0.00001 0.00003 0.00004 2.06006 R3 2.05768 -0.00005 -0.00006 -0.00018 -0.00023 2.05745 R4 2.85064 0.00012 0.00022 0.00038 0.00060 2.85124 R5 2.06121 -0.00001 0.00005 -0.00004 0.00001 2.06121 R6 2.06135 -0.00002 0.00004 -0.00011 -0.00007 2.06127 R7 2.06026 -0.00001 -0.00004 0.00003 -0.00001 2.06025 R8 2.84046 0.00021 0.00017 0.00047 0.00064 2.84110 R9 2.06224 0.00000 0.00004 -0.00005 -0.00001 2.06223 R10 2.05797 0.00000 -0.00036 -0.00001 -0.00037 2.05760 R11 2.06031 -0.00007 -0.00002 -0.00024 -0.00026 2.06006 R12 2.84079 0.00023 0.00065 0.00080 0.00145 2.84225 R13 2.06772 0.00000 -0.00001 0.00001 0.00000 2.06773 R14 2.06514 -0.00007 0.00019 -0.00017 0.00002 2.06516 R15 2.59188 0.00064 0.00129 0.00131 0.00261 2.59449 R16 2.94357 -0.00105 0.00003 -0.00401 -0.00398 2.93959 R17 1.82703 -0.00001 -0.00035 0.00000 -0.00035 1.82668 A1 1.91979 0.00004 -0.00008 0.00034 0.00026 1.92005 A2 1.92098 -0.00002 0.00047 -0.00026 0.00021 1.92119 A3 1.89914 -0.00001 -0.00007 -0.00020 -0.00027 1.89887 A4 1.93172 0.00005 -0.00030 0.00058 0.00028 1.93200 A5 1.89829 -0.00007 -0.00036 -0.00025 -0.00060 1.89769 A6 1.89327 0.00000 0.00034 -0.00024 0.00010 1.89337 A7 1.92100 0.00003 -0.00012 0.00030 0.00018 1.92118 A8 1.91423 -0.00002 -0.00020 -0.00004 -0.00024 1.91399 A9 1.90485 0.00000 0.00022 -0.00015 0.00007 1.90491 A10 1.91545 0.00001 -0.00023 0.00021 -0.00002 1.91543 A11 1.90784 -0.00007 0.00030 -0.00064 -0.00034 1.90750 A12 1.90028 0.00005 0.00003 0.00032 0.00036 1.90064 A13 1.92998 0.00003 -0.00028 -0.00002 -0.00029 1.92968 A14 1.91327 0.00011 -0.00021 0.00107 0.00086 1.91413 A15 1.90452 -0.00008 -0.00040 -0.00039 -0.00080 1.90372 A16 1.91617 0.00011 0.00094 0.00087 0.00182 1.91798 A17 1.89807 -0.00005 0.00051 -0.00110 -0.00059 1.89749 A18 1.90150 -0.00012 -0.00057 -0.00047 -0.00104 1.90046 A19 1.92680 -0.00005 -0.00101 -0.00006 -0.00107 1.92573 A20 2.00405 -0.00013 -0.00065 -0.00142 -0.00205 2.00200 A21 1.84588 0.00020 -0.00004 0.00268 0.00264 1.84852 A22 1.91817 -0.00012 0.00178 -0.00126 0.00052 1.91869 A23 1.82929 0.00017 -0.00088 0.00215 0.00125 1.83054 A24 1.93054 -0.00003 0.00067 -0.00163 -0.00095 1.92958 A25 1.94694 -0.00017 -0.00103 -0.00124 -0.00228 1.94466 A26 1.92287 0.00002 -0.00017 -0.00012 -0.00029 1.92257 A27 1.91407 -0.00002 0.00002 -0.00092 -0.00090 1.91317 A28 1.89713 -0.00002 -0.00006 0.00018 0.00012 1.89725 A29 1.92311 -0.00004 -0.00044 -0.00043 -0.00087 1.92224 A30 1.89091 0.00006 -0.00031 0.00126 0.00095 1.89186 A31 1.91542 0.00000 0.00097 0.00006 0.00103 1.91645 D1 -0.95971 -0.00004 -0.00221 0.00059 -0.00162 -0.96133 D2 -3.07936 0.00001 -0.00157 0.00179 0.00023 -3.07913 D3 1.10975 0.00003 -0.00272 0.00216 -0.00056 1.10919 D4 1.13153 -0.00004 -0.00256 0.00074 -0.00181 1.12971 D5 -0.98812 0.00001 -0.00191 0.00195 0.00003 -0.98808 D6 -3.08220 0.00004 -0.00307 0.00231 -0.00076 -3.08295 D7 -3.04946 -0.00001 -0.00293 0.00116 -0.00177 -3.05123 D8 1.11408 0.00004 -0.00229 0.00237 0.00008 1.11416 D9 -0.98000 0.00006 -0.00344 0.00273 -0.00071 -0.98071 D10 1.07134 0.00001 0.00209 -0.00932 -0.00723 1.06411 D11 -3.09760 -0.00003 0.00172 -0.01083 -0.00910 -3.10670 D12 -1.00193 -0.00002 0.00245 -0.01023 -0.00778 -1.00971 D13 -3.11002 0.00000 0.00226 -0.00944 -0.00718 -3.11720 D14 -0.99577 -0.00004 0.00189 -0.01094 -0.00905 -1.00482 D15 1.09990 -0.00002 0.00262 -0.01034 -0.00772 1.09218 D16 -1.01771 0.00000 0.00219 -0.00938 -0.00719 -1.02490 D17 1.09654 -0.00004 0.00181 -0.01088 -0.00906 1.08748 D18 -3.09098 -0.00002 0.00254 -0.01028 -0.00774 -3.09872 D19 -3.11584 -0.00002 -0.00732 -0.00863 -0.01596 -3.13180 D20 1.04785 0.00000 -0.00684 -0.00761 -0.01445 1.03339 D21 -1.03296 -0.00006 -0.00679 -0.00894 -0.01573 -1.04869 D22 -1.00918 -0.00006 -0.00759 -0.00955 -0.01715 -1.02633 D23 -3.12868 -0.00004 -0.00711 -0.00853 -0.01564 3.13886 D24 1.07370 -0.00010 -0.00706 -0.00986 -0.01692 1.05678 D25 1.07893 -0.00003 -0.00649 -0.00942 -0.01591 1.06303 D26 -1.04057 -0.00002 -0.00601 -0.00840 -0.01441 -1.05497 D27 -3.12137 -0.00007 -0.00596 -0.00973 -0.01568 -3.13705 D28 -0.29214 -0.00010 0.01070 0.00785 0.01854 -0.27360 D29 -2.47662 0.00016 0.01105 0.01006 0.02112 -2.45549 D30 1.79501 0.00004 0.01071 0.00914 0.01985 1.81486 D31 -3.06920 -0.00010 -0.00150 -0.00621 -0.00772 -3.07692 D32 -0.97972 -0.00005 -0.00192 -0.00553 -0.00745 -0.98718 D33 1.12074 -0.00006 -0.00207 -0.00524 -0.00731 1.11343 D34 -1.03252 0.00002 -0.00306 -0.00414 -0.00720 -1.03972 D35 1.05696 0.00006 -0.00348 -0.00346 -0.00693 1.05003 D36 -3.12576 0.00006 -0.00363 -0.00317 -0.00679 -3.13255 D37 1.03399 -0.00004 -0.00113 -0.00523 -0.00636 1.02764 D38 3.12347 0.00000 -0.00155 -0.00455 -0.00609 3.11738 D39 -1.05925 0.00000 -0.00170 -0.00426 -0.00595 -1.06520 Item Value Threshold Converged? Maximum Force 0.001054 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.036357 0.001800 NO RMS Displacement 0.007727 0.001200 NO Predicted change in Energy=-1.068221D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445945 -0.887268 -1.230418 2 1 0 0.464280 -0.237877 -2.106332 3 1 0 1.341596 -1.508301 -1.207650 4 1 0 -0.450465 -1.505091 -1.241918 5 6 0 1.577159 0.930084 0.001528 6 1 0 1.496270 1.580139 -0.870605 7 1 0 1.558772 1.525484 0.915290 8 1 0 2.506281 0.361962 -0.049285 9 6 0 0.482525 -0.905263 1.231446 10 1 0 0.452886 -0.276830 2.123128 11 1 0 -0.365881 -1.587563 1.216068 12 1 0 1.414047 -1.471203 1.212154 13 6 0 -0.900209 0.793940 0.019796 14 1 0 -0.841430 1.445052 0.897211 15 1 0 -0.867000 1.387982 -0.896885 16 8 0 -1.989575 -0.041371 -0.002976 17 7 0 0.419632 -0.029290 0.010428 18 1 0 -2.406800 -0.101218 0.866925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090537 0.000000 3 H 1.090134 1.786419 0.000000 4 H 1.088755 1.786002 1.792392 0.000000 5 C 2.469839 2.654375 2.731909 3.404041 0.000000 6 H 2.705687 2.428416 3.110625 3.666919 1.090748 7 H 3.415234 3.665727 3.709164 4.227880 1.090779 8 H 2.683400 2.959902 2.489213 3.694673 1.090236 9 C 2.462202 3.403895 2.655343 2.710681 2.465648 10 H 3.408658 4.229655 3.660657 3.694347 2.687344 11 H 2.671099 3.680919 2.965834 2.460823 3.404271 12 H 2.691535 3.665447 2.421173 3.082211 2.694142 13 C 2.490306 2.728900 3.439859 2.660777 2.481173 14 H 3.409377 3.682173 4.233006 3.664979 2.630021 15 H 2.647987 2.424560 3.655535 2.943200 2.643999 16 O 2.855505 3.237920 3.834035 2.458925 3.696665 17 N 1.508813 2.127481 2.126312 2.122128 1.503444 18 H 3.626965 4.135460 4.509348 3.200832 4.205285 6 7 8 9 10 6 H 0.000000 7 H 1.787823 0.000000 8 H 1.782876 1.783806 0.000000 9 C 3.409328 2.677088 2.709561 0.000000 10 H 3.674155 2.435199 3.056774 1.091285 0.000000 11 H 4.225653 3.672305 3.694737 1.088835 1.791970 12 H 3.695312 3.014832 2.478850 1.090135 1.783320 13 C 2.674702 2.717288 3.434466 2.503466 2.720555 14 H 2.933983 2.401617 3.643640 2.718189 2.478509 15 H 2.371214 3.031048 3.626316 3.407343 3.692448 16 O 3.941216 3.986102 4.514149 2.895062 3.246748 17 N 2.127352 2.129258 2.123852 1.504051 2.127413 18 H 4.591287 4.286521 5.019197 3.021185 3.128368 11 12 13 14 15 11 H 0.000000 12 H 1.783732 0.000000 13 C 2.718111 3.450851 0.000000 14 H 3.086190 3.700123 1.094193 0.000000 15 H 3.683688 4.222104 1.092837 1.795185 0.000000 16 O 2.552089 3.886593 1.372946 2.082793 2.025413 17 N 2.121041 2.124175 1.555563 2.133154 2.118325 18 H 2.548817 4.073685 1.946471 2.200511 2.774838 16 17 18 16 O 0.000000 17 N 2.409274 0.000000 18 H 0.966637 2.954231 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 0.465798 -0.320872 1.472639 2 1 0 0.527050 -1.403673 1.586921 3 1 0 1.352009 0.149915 1.898530 4 1 0 -0.437094 0.054957 1.951102 5 6 0 1.569759 -0.602227 -0.718757 6 1 0 1.531730 -1.686440 -0.605764 7 1 0 1.522501 -0.333975 -1.774980 8 1 0 2.492997 -0.220087 -0.282623 9 6 0 0.404255 1.502830 -0.180467 10 1 0 0.347045 1.732070 -1.245868 11 1 0 -0.451326 1.921250 0.347233 12 1 0 1.328665 1.906761 0.232690 13 6 0 -0.907884 -0.590100 -0.587006 14 1 0 -0.875902 -0.383363 -1.661016 15 1 0 -0.830842 -1.664859 -0.404661 16 8 0 -2.005833 -0.082659 0.062602 17 7 0 0.400899 0.009887 0.001957 18 1 0 -2.458025 0.581721 -0.474529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5522869 2.6782962 2.6711915 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 284.8453120045 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= 4.68D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001121 0.001141 0.000620 Ang= 0.20 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) = -289.394705041 A.U. after 8 cycles NFock= 8 Conv=0.91D-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 0.000082070 -0.000141599 -0.000068696 2 1 -0.000052058 -0.000010959 -0.000006586 3 1 -0.000004512 0.000047494 0.000005292 4 1 -0.000025910 0.000040845 -0.000017957 5 6 0.000125124 0.000125218 -0.000043205 6 1 -0.000017444 -0.000028355 0.000013482 7 1 -0.000034863 -0.000000122 0.000008119 8 1 -0.000038954 -0.000035123 0.000017774 9 6 0.000097478 0.000085623 0.000153118 10 1 -0.000013850 0.000014070 -0.000027588 11 1 -0.000084836 -0.000070647 -0.000060214 12 1 -0.000064708 -0.000030422 -0.000016240 13 6 0.000953582 -0.000180477 -0.000011177 14 1 -0.000012080 -0.000052300 -0.000004850 15 1 -0.000090608 -0.000027810 -0.000019927 16 8 -0.000039472 -0.000062039 -0.000062543 17 7 -0.000701175 0.000409507 0.000029249 18 1 -0.000077783 -0.000082905 0.000111947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953582 RMS 0.000182070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836975 RMS 0.000102566 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -1.14D-05 DEPred=-1.07D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 1.4693D+00 2.0134D-01 Trust test= 1.06D+00 RLast= 6.71D-02 DXMaxT set to 8.74D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00201 0.00283 0.00358 0.00394 0.00525 Eigenvalues --- 0.04693 0.04801 0.05015 0.05762 0.05798 Eigenvalues --- 0.05846 0.05855 0.05881 0.05925 0.05961 Eigenvalues --- 0.06630 0.10553 0.13706 0.14538 0.14819 Eigenvalues --- 0.15523 0.15990 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16063 0.16166 0.16196 0.16585 Eigenvalues --- 0.23195 0.28060 0.31160 0.31796 0.32980 Eigenvalues --- 0.33964 0.34001 0.34754 0.34758 0.34764 Eigenvalues --- 0.34770 0.34830 0.34845 0.34850 0.35192 Eigenvalues --- 0.36139 0.48992 0.55069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.80991269D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20770 -0.16631 -0.10521 0.03667 0.02715 Iteration 1 RMS(Cart)= 0.00246505 RMS(Int)= 0.00000465 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00000 -0.00002 0.00001 -0.00002 2.06080 R2 2.06006 -0.00003 0.00000 -0.00010 -0.00010 2.05995 R3 2.05745 0.00000 -0.00008 0.00000 -0.00007 2.05737 R4 2.85124 0.00011 0.00023 0.00038 0.00061 2.85185 R5 2.06121 -0.00003 -0.00001 -0.00007 -0.00008 2.06114 R6 2.06127 0.00001 -0.00003 0.00004 0.00001 2.06129 R7 2.06025 -0.00002 0.00000 -0.00005 -0.00006 2.06019 R8 2.84110 0.00007 0.00026 0.00015 0.00042 2.84151 R9 2.06223 -0.00001 -0.00002 -0.00002 -0.00004 2.06219 R10 2.05760 0.00011 -0.00006 0.00021 0.00015 2.05775 R11 2.06006 -0.00004 -0.00008 -0.00011 -0.00019 2.05987 R12 2.84225 0.00004 0.00048 0.00020 0.00068 2.84293 R13 2.06773 -0.00004 0.00005 -0.00012 -0.00007 2.06765 R14 2.06516 0.00000 -0.00006 0.00011 0.00005 2.06522 R15 2.59449 0.00018 0.00069 0.00073 0.00142 2.59591 R16 2.93959 -0.00084 -0.00129 -0.00257 -0.00386 2.93573 R17 1.82668 0.00014 -0.00004 0.00017 0.00013 1.82681 A1 1.92005 0.00001 0.00011 0.00007 0.00018 1.92023 A2 1.92119 -0.00003 -0.00003 -0.00031 -0.00033 1.92086 A3 1.89887 0.00001 -0.00010 0.00001 -0.00009 1.89878 A4 1.93200 0.00004 0.00016 0.00033 0.00049 1.93248 A5 1.89769 -0.00002 -0.00015 -0.00006 -0.00021 1.89748 A6 1.89337 -0.00001 0.00000 -0.00005 -0.00005 1.89332 A7 1.92118 0.00002 0.00008 0.00012 0.00020 1.92138 A8 1.91399 0.00004 -0.00002 0.00030 0.00027 1.91426 A9 1.90491 -0.00002 0.00000 -0.00010 -0.00010 1.90481 A10 1.91543 0.00004 0.00004 0.00015 0.00020 1.91563 A11 1.90750 -0.00003 -0.00012 -0.00014 -0.00026 1.90724 A12 1.90064 -0.00006 0.00002 -0.00033 -0.00032 1.90032 A13 1.92968 0.00005 -0.00005 0.00028 0.00023 1.92991 A14 1.91413 0.00003 0.00035 0.00029 0.00064 1.91476 A15 1.90372 -0.00002 -0.00017 -0.00007 -0.00023 1.90349 A16 1.91798 -0.00001 0.00027 -0.00018 0.00009 1.91807 A17 1.89749 -0.00008 -0.00019 -0.00045 -0.00064 1.89685 A18 1.90046 0.00004 -0.00022 0.00012 -0.00010 1.90036 A19 1.92573 0.00001 -0.00025 0.00009 -0.00016 1.92557 A20 2.00200 0.00003 -0.00070 -0.00017 -0.00086 2.00114 A21 1.84852 0.00001 0.00085 -0.00027 0.00059 1.84911 A22 1.91869 -0.00002 -0.00046 0.00027 -0.00020 1.91849 A23 1.83054 0.00013 0.00040 0.00073 0.00113 1.83167 A24 1.92958 -0.00015 0.00030 -0.00059 -0.00029 1.92929 A25 1.94466 0.00012 -0.00066 0.00079 0.00013 1.94479 A26 1.92257 -0.00002 -0.00005 -0.00002 -0.00008 1.92250 A27 1.91317 0.00001 -0.00026 0.00013 -0.00013 1.91304 A28 1.89725 0.00003 0.00013 0.00024 0.00037 1.89762 A29 1.92224 0.00004 -0.00035 0.00022 -0.00013 1.92211 A30 1.89186 0.00002 0.00010 0.00015 0.00025 1.89212 A31 1.91645 -0.00008 0.00045 -0.00072 -0.00028 1.91617 D1 -0.96133 -0.00002 -0.00185 -0.00330 -0.00515 -0.96648 D2 -3.07913 -0.00006 -0.00122 -0.00364 -0.00486 -3.08399 D3 1.10919 0.00001 -0.00168 -0.00298 -0.00466 1.10452 D4 1.12971 -0.00001 -0.00187 -0.00324 -0.00511 1.12460 D5 -0.98808 -0.00005 -0.00123 -0.00358 -0.00481 -0.99290 D6 -3.08295 0.00002 -0.00170 -0.00292 -0.00462 -3.08758 D7 -3.05123 0.00002 -0.00177 -0.00291 -0.00467 -3.05590 D8 1.11416 -0.00003 -0.00113 -0.00325 -0.00438 1.10978 D9 -0.98071 0.00005 -0.00159 -0.00259 -0.00418 -0.98490 D10 1.06411 0.00000 -0.00347 -0.00004 -0.00351 1.06060 D11 -3.10670 0.00002 -0.00406 0.00025 -0.00380 -3.11050 D12 -1.00971 -0.00004 -0.00365 -0.00041 -0.00406 -1.01377 D13 -3.11720 0.00000 -0.00344 -0.00004 -0.00348 -3.12068 D14 -1.00482 0.00002 -0.00403 0.00025 -0.00378 -1.00859 D15 1.09218 -0.00004 -0.00363 -0.00041 -0.00404 1.08814 D16 -1.02490 -0.00001 -0.00345 -0.00014 -0.00359 -1.02849 D17 1.08748 0.00002 -0.00403 0.00015 -0.00388 1.08359 D18 -3.09872 -0.00004 -0.00363 -0.00051 -0.00414 -3.10286 D19 -3.13180 0.00002 -0.00364 0.00120 -0.00245 -3.13424 D20 1.03339 0.00001 -0.00319 0.00100 -0.00218 1.03121 D21 -1.04869 0.00001 -0.00338 0.00113 -0.00224 -1.05093 D22 -1.02633 0.00001 -0.00392 0.00122 -0.00269 -1.02902 D23 3.13886 0.00000 -0.00346 0.00103 -0.00243 3.13643 D24 1.05678 0.00001 -0.00365 0.00116 -0.00249 1.05429 D25 1.06303 -0.00003 -0.00383 0.00081 -0.00302 1.06001 D26 -1.05497 -0.00003 -0.00338 0.00062 -0.00276 -1.05773 D27 -3.13705 -0.00003 -0.00357 0.00075 -0.00282 -3.13987 D28 -0.27360 0.00001 -0.00154 0.00326 0.00172 -0.27188 D29 -2.45549 -0.00001 -0.00030 0.00305 0.00275 -2.45274 D30 1.81486 -0.00007 -0.00069 0.00235 0.00167 1.81653 D31 -3.07692 -0.00004 0.00031 -0.00136 -0.00105 -3.07798 D32 -0.98718 -0.00004 0.00038 -0.00116 -0.00078 -0.98796 D33 1.11343 -0.00002 0.00029 -0.00124 -0.00095 1.11247 D34 -1.03972 0.00003 0.00058 -0.00105 -0.00046 -1.04018 D35 1.05003 0.00003 0.00066 -0.00085 -0.00019 1.04984 D36 -3.13255 0.00005 0.00056 -0.00093 -0.00036 -3.13291 D37 1.02764 0.00001 0.00042 -0.00062 -0.00020 1.02743 D38 3.11738 0.00001 0.00049 -0.00042 0.00007 3.11745 D39 -1.06520 0.00003 0.00039 -0.00050 -0.00010 -1.06530 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.009283 0.001800 NO RMS Displacement 0.002465 0.001200 NO Predicted change in Energy=-2.196398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445796 -0.887012 -1.230808 2 1 0 0.459368 -0.237575 -2.106763 3 1 0 1.343902 -1.504467 -1.210048 4 1 0 -0.448459 -1.507918 -1.240159 5 6 0 1.577384 0.930240 0.001702 6 1 0 1.498878 1.577842 -0.872421 7 1 0 1.556661 1.528013 0.913873 8 1 0 2.506219 0.361361 -0.045086 9 6 0 0.481881 -0.905153 1.231505 10 1 0 0.454638 -0.276472 2.123065 11 1 0 -0.368387 -1.585271 1.216691 12 1 0 1.411859 -1.473378 1.210680 13 6 0 -0.898683 0.793499 0.019987 14 1 0 -0.840729 1.443913 0.897927 15 1 0 -0.866418 1.388544 -0.896110 16 8 0 -1.988515 -0.042433 -0.002994 17 7 0 0.419314 -0.028825 0.010281 18 1 0 -2.406675 -0.101541 0.866585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 H 1.090081 1.786481 0.000000 4 H 1.088715 1.785755 1.792616 0.000000 5 C 2.470218 2.656949 2.729588 3.404537 0.000000 6 H 2.704243 2.428975 3.104616 3.667324 1.090707 7 H 3.415556 3.666823 3.708401 4.228147 1.090787 8 H 2.685092 2.966284 2.487858 3.694932 1.090205 9 C 2.462644 3.404439 2.657714 2.708871 2.466011 10 H 3.409002 4.230009 3.661748 3.693686 2.686427 11 H 2.672210 3.680599 2.971115 2.459371 3.404411 12 H 2.690347 3.666044 2.421881 3.077107 2.695627 13 C 2.489222 2.725890 3.438432 2.662177 2.479907 14 H 3.408793 3.680464 4.231916 3.665868 2.629515 15 H 2.648034 2.422323 3.654256 2.946616 2.643535 16 O 2.854243 3.233582 3.833995 2.459674 3.696180 17 N 1.509134 2.127688 2.126402 2.122344 1.503664 18 H 3.626653 4.132010 4.510813 3.201699 4.205392 6 7 8 9 10 6 H 0.000000 7 H 1.787922 0.000000 8 H 1.782987 1.783911 0.000000 9 C 3.409699 2.678869 2.707709 0.000000 10 H 3.674486 2.435727 3.052326 1.091265 0.000000 11 H 4.225677 3.672880 3.693889 1.088915 1.792160 12 H 3.695514 3.019505 2.478072 1.090034 1.783620 13 C 2.675796 2.714269 3.432832 2.501829 2.720157 14 H 2.936976 2.398918 3.641875 2.716372 2.477633 15 H 2.372978 3.027673 3.626849 3.406714 3.692274 16 O 3.942474 3.984372 4.513032 2.893290 3.247137 17 N 2.127440 2.129268 2.123790 1.504411 2.127541 18 H 4.593236 4.285524 5.018162 3.020383 3.129929 11 12 13 14 15 11 H 0.000000 12 H 1.783769 0.000000 13 C 2.715117 3.448925 0.000000 14 H 3.082316 3.698993 1.094155 0.000000 15 H 3.681785 4.221340 1.092865 1.795075 0.000000 16 O 2.548096 3.883703 1.373697 2.082857 2.025945 17 N 2.120948 2.124344 1.553520 2.131802 2.117448 18 H 2.545319 4.072044 1.947272 2.200363 2.774859 16 17 18 16 O 0.000000 17 N 2.407903 0.000000 18 H 0.966706 2.953770 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 0.464821 -0.380724 1.458641 2 1 0 0.522193 -1.467478 1.528820 3 1 0 1.352931 0.069327 1.902477 4 1 0 -0.436676 -0.021755 1.952348 5 6 0 1.570757 -0.571118 -0.741957 6 1 0 1.536036 -1.658904 -0.670135 7 1 0 1.521691 -0.262934 -1.787152 8 1 0 2.492927 -0.202733 -0.292022 9 6 0 0.402205 1.509177 -0.119006 10 1 0 0.347868 1.781424 -1.174368 11 1 0 -0.455927 1.903970 0.422734 12 1 0 1.324489 1.896974 0.313638 13 6 0 -0.905687 -0.566025 -0.611045 14 1 0 -0.874065 -0.314857 -1.675512 15 1 0 -0.828771 -1.647495 -0.473714 16 8 0 -2.004955 -0.086181 0.058584 17 7 0 0.400382 0.009666 0.002299 18 1 0 -2.458302 0.598386 -0.451675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5525272 2.6795975 2.6729968 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 284.8816483423 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= 4.67D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.020398 0.000284 -0.000414 Ang= -2.34 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) = -289.394706768 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 0.000072592 -0.000056805 0.000005840 2 1 -0.000016424 0.000005836 -0.000002909 3 1 -0.000001162 0.000009644 0.000004431 4 1 -0.000024609 0.000020836 -0.000009158 5 6 0.000061885 0.000041633 -0.000037230 6 1 -0.000016847 -0.000004202 0.000007810 7 1 -0.000010361 -0.000001964 0.000001585 8 1 -0.000019234 -0.000015655 0.000007167 9 6 0.000008498 0.000094810 -0.000008757 10 1 0.000004328 -0.000002808 -0.000015201 11 1 -0.000012063 -0.000042717 -0.000029632 12 1 -0.000009255 -0.000032872 0.000010954 13 6 0.000221402 -0.000144709 0.000072379 14 1 -0.000008184 0.000001607 -0.000013032 15 1 -0.000092833 -0.000034395 -0.000014391 16 8 0.000131415 0.000106880 -0.000090582 17 7 -0.000271321 0.000080482 0.000065425 18 1 -0.000017827 -0.000025602 0.000045302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271321 RMS 0.000066867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249549 RMS 0.000037704 Search for a local minimum. Step number 9 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 2 3 4 5 6 7 8 9 DE= -1.73D-06 DEPred=-2.20D-06 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 1.4693D+00 6.2270D-02 Trust test= 7.86D-01 RLast= 2.08D-02 DXMaxT set to 8.74D-01 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00224 0.00291 0.00344 0.00435 0.00527 Eigenvalues --- 0.04576 0.04799 0.05008 0.05775 0.05800 Eigenvalues --- 0.05849 0.05856 0.05875 0.05905 0.06059 Eigenvalues --- 0.06615 0.09481 0.13909 0.14541 0.14770 Eigenvalues --- 0.15535 0.15994 0.16000 0.16000 0.16002 Eigenvalues --- 0.16039 0.16107 0.16173 0.16200 0.16553 Eigenvalues --- 0.21613 0.26535 0.31147 0.31648 0.31850 Eigenvalues --- 0.33946 0.33990 0.34754 0.34761 0.34762 Eigenvalues --- 0.34771 0.34839 0.34847 0.34863 0.35199 Eigenvalues --- 0.35378 0.48716 0.54262 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.68622055D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21858 -0.21648 -0.05939 0.03235 0.02493 Iteration 1 RMS(Cart)= 0.00064191 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00001 0.00000 0.00002 0.00002 2.06082 R2 2.05995 -0.00001 -0.00002 -0.00001 -0.00004 2.05992 R3 2.05737 0.00001 0.00000 0.00002 0.00001 2.05739 R4 2.85185 0.00001 0.00008 0.00007 0.00015 2.85200 R5 2.06114 -0.00001 -0.00003 0.00000 -0.00003 2.06111 R6 2.06129 0.00000 0.00000 0.00000 0.00000 2.06129 R7 2.06019 -0.00001 -0.00001 -0.00003 -0.00004 2.06015 R8 2.84151 0.00002 0.00008 0.00010 0.00018 2.84170 R9 2.06219 -0.00001 -0.00001 -0.00004 -0.00005 2.06214 R10 2.05775 0.00004 0.00011 -0.00002 0.00009 2.05784 R11 2.05987 0.00001 -0.00004 0.00005 0.00001 2.05988 R12 2.84293 -0.00004 -0.00001 0.00000 -0.00001 2.84292 R13 2.06765 -0.00001 -0.00002 0.00001 -0.00001 2.06764 R14 2.06522 -0.00001 -0.00004 0.00001 -0.00003 2.06519 R15 2.59591 -0.00014 0.00003 -0.00009 -0.00006 2.59585 R16 2.93573 -0.00025 -0.00078 -0.00053 -0.00131 2.93442 R17 1.82681 0.00005 0.00010 0.00000 0.00010 1.82691 A1 1.92023 0.00001 0.00005 0.00008 0.00013 1.92036 A2 1.92086 -0.00001 -0.00019 -0.00004 -0.00023 1.92063 A3 1.89878 -0.00001 0.00000 -0.00013 -0.00013 1.89865 A4 1.93248 0.00002 0.00017 0.00012 0.00029 1.93277 A5 1.89748 0.00000 0.00001 0.00001 0.00002 1.89750 A6 1.89332 -0.00001 -0.00005 -0.00004 -0.00009 1.89324 A7 1.92138 0.00001 0.00005 0.00000 0.00005 1.92143 A8 1.91426 0.00002 0.00010 0.00014 0.00024 1.91449 A9 1.90481 -0.00001 -0.00006 -0.00005 -0.00011 1.90471 A10 1.91563 0.00002 0.00007 0.00003 0.00011 1.91573 A11 1.90724 -0.00001 -0.00011 0.00003 -0.00008 1.90716 A12 1.90032 -0.00003 -0.00006 -0.00015 -0.00022 1.90010 A13 1.92991 0.00002 0.00010 0.00014 0.00025 1.93016 A14 1.91476 -0.00001 0.00014 -0.00003 0.00011 1.91488 A15 1.90349 0.00000 0.00001 -0.00001 0.00000 1.90349 A16 1.91807 -0.00002 -0.00019 -0.00017 -0.00036 1.91771 A17 1.89685 -0.00003 -0.00015 -0.00002 -0.00017 1.89667 A18 1.90036 0.00004 0.00008 0.00009 0.00017 1.90053 A19 1.92557 0.00000 0.00018 -0.00013 0.00004 1.92562 A20 2.00114 0.00003 -0.00005 0.00006 0.00001 2.00115 A21 1.84911 0.00001 0.00002 0.00035 0.00036 1.84947 A22 1.91849 -0.00006 -0.00047 -0.00062 -0.00109 1.91740 A23 1.83167 0.00009 0.00037 0.00033 0.00070 1.83237 A24 1.92929 -0.00006 0.00002 0.00008 0.00010 1.92938 A25 1.94479 0.00002 0.00029 -0.00024 0.00005 1.94484 A26 1.92250 -0.00002 0.00005 -0.00027 -0.00022 1.92228 A27 1.91304 -0.00001 -0.00002 -0.00015 -0.00017 1.91287 A28 1.89762 0.00002 0.00008 0.00021 0.00029 1.89791 A29 1.92211 0.00003 0.00007 -0.00001 0.00006 1.92217 A30 1.89212 0.00000 0.00012 -0.00011 0.00001 1.89213 A31 1.91617 -0.00002 -0.00030 0.00033 0.00003 1.91620 D1 -0.96648 0.00000 -0.00005 0.00009 0.00005 -0.96644 D2 -3.08399 -0.00002 -0.00015 0.00038 0.00022 -3.08376 D3 1.10452 0.00000 0.00018 -0.00007 0.00011 1.10463 D4 1.12460 0.00000 0.00002 0.00012 0.00014 1.12474 D5 -0.99290 -0.00001 -0.00008 0.00040 0.00032 -0.99258 D6 -3.08758 0.00001 0.00025 -0.00004 0.00020 -3.08737 D7 -3.05590 0.00002 0.00021 0.00024 0.00045 -3.05545 D8 1.10978 0.00000 0.00011 0.00052 0.00063 1.11041 D9 -0.98490 0.00002 0.00044 0.00008 0.00052 -0.98438 D10 1.06060 0.00001 -0.00071 0.00081 0.00010 1.06070 D11 -3.11050 0.00000 -0.00065 0.00044 -0.00021 -3.11071 D12 -1.01377 -0.00001 -0.00091 0.00078 -0.00013 -1.01390 D13 -3.12068 0.00001 -0.00074 0.00080 0.00006 -3.12062 D14 -1.00859 0.00000 -0.00069 0.00043 -0.00026 -1.00885 D15 1.08814 -0.00001 -0.00095 0.00076 -0.00018 1.08796 D16 -1.02849 0.00001 -0.00076 0.00077 0.00001 -1.02848 D17 1.08359 0.00000 -0.00070 0.00040 -0.00030 1.08329 D18 -3.10286 -0.00001 -0.00096 0.00073 -0.00023 -3.10308 D19 -3.13424 0.00000 -0.00030 0.00063 0.00033 -3.13391 D20 1.03121 0.00001 -0.00040 0.00107 0.00067 1.03188 D21 -1.05093 0.00001 -0.00040 0.00100 0.00060 -1.05033 D22 -1.02902 0.00000 -0.00026 0.00079 0.00053 -1.02849 D23 3.13643 0.00002 -0.00035 0.00123 0.00087 3.13730 D24 1.05429 0.00001 -0.00036 0.00116 0.00080 1.05509 D25 1.06001 -0.00002 -0.00053 0.00062 0.00009 1.06009 D26 -1.05773 -0.00001 -0.00063 0.00106 0.00043 -1.05730 D27 -3.13987 -0.00001 -0.00063 0.00099 0.00036 -3.13951 D28 -0.27188 -0.00002 -0.00266 -0.00045 -0.00311 -0.27499 D29 -2.45274 0.00001 -0.00248 0.00019 -0.00229 -2.45503 D30 1.81653 -0.00003 -0.00266 0.00010 -0.00256 1.81397 D31 -3.07798 -0.00001 0.00019 0.00041 0.00059 -3.07738 D32 -0.98796 -0.00002 0.00037 0.00014 0.00051 -0.98745 D33 1.11247 0.00000 0.00034 0.00026 0.00060 1.11308 D34 -1.04018 0.00003 0.00057 0.00056 0.00113 -1.03905 D35 1.04984 0.00003 0.00075 0.00029 0.00104 1.05088 D36 -3.13291 0.00004 0.00072 0.00041 0.00114 -3.13178 D37 1.02743 -0.00002 0.00023 0.00006 0.00029 1.02772 D38 3.11745 -0.00003 0.00041 -0.00021 0.00020 3.11765 D39 -1.06530 -0.00001 0.00039 -0.00009 0.00030 -1.06500 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003164 0.001800 NO RMS Displacement 0.000642 0.001200 YES Predicted change in Energy=-3.775713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445829 -0.886943 -1.230791 2 1 0 0.459735 -0.237450 -2.106714 3 1 0 1.343791 -1.504562 -1.209690 4 1 0 -0.448728 -1.507419 -1.240497 5 6 0 1.577378 0.930307 0.001667 6 1 0 1.498944 1.577753 -0.872558 7 1 0 1.556605 1.528185 0.913769 8 1 0 2.505978 0.361065 -0.044900 9 6 0 0.481491 -0.905043 1.231442 10 1 0 0.453715 -0.276482 2.123037 11 1 0 -0.368525 -1.585541 1.215984 12 1 0 1.411515 -1.473217 1.210927 13 6 0 -0.898210 0.793559 0.020005 14 1 0 -0.840254 1.444505 0.897543 15 1 0 -0.867057 1.388075 -0.896454 16 8 0 -1.988235 -0.042077 -0.002677 17 7 0 0.419064 -0.028615 0.010288 18 1 0 -2.405001 -0.102733 0.867524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090538 0.000000 3 H 1.090062 1.786555 0.000000 4 H 1.088722 1.785625 1.792786 0.000000 5 C 2.470173 2.656699 2.729567 3.404494 0.000000 6 H 2.704092 2.428592 3.104577 3.667028 1.090691 7 H 3.415524 3.666593 3.708359 4.228134 1.090789 8 H 2.684787 2.965874 2.487565 3.694723 1.090185 9 C 2.462558 3.404326 2.657462 2.708993 2.466135 10 H 3.408942 4.229935 3.661623 3.693639 2.686851 11 H 2.671689 3.680174 2.970265 2.459031 3.404496 12 H 2.690401 3.666026 2.421767 3.077524 2.695690 13 C 2.488979 2.725789 3.438034 2.661841 2.479430 14 H 3.408734 3.680286 4.231723 3.665837 2.629057 15 H 2.647859 2.422279 3.654219 2.945717 2.644133 16 O 2.854248 3.233836 3.833815 2.459574 3.695828 17 N 1.509212 2.127666 2.126473 2.122354 1.503761 18 H 3.625623 4.131700 4.509255 3.200609 4.204309 6 7 8 9 10 6 H 0.000000 7 H 1.787944 0.000000 8 H 1.783105 1.783963 0.000000 9 C 3.409736 2.679065 2.707513 0.000000 10 H 3.674817 2.436292 3.052573 1.091239 0.000000 11 H 4.225621 3.673248 3.693491 1.088964 1.792333 12 H 3.695534 3.019564 2.477810 1.090039 1.783675 13 C 2.675440 2.713781 3.432166 2.501280 2.719454 14 H 2.936471 2.398374 3.641334 2.716408 2.477495 15 H 2.373712 3.028313 3.627294 3.406599 3.692224 16 O 3.942203 3.983904 4.512457 2.892630 3.246032 17 N 2.127434 2.129296 2.123702 1.504407 2.127521 18 H 4.592679 4.284431 5.016507 3.017942 3.127100 11 12 13 14 15 11 H 0.000000 12 H 1.783587 0.000000 13 C 2.714967 3.448390 0.000000 14 H 3.083036 3.698887 1.094149 0.000000 15 H 3.681484 4.221367 1.092849 1.795085 0.000000 16 O 2.547720 3.883207 1.373666 2.082831 2.025145 17 N 2.120853 2.124468 1.552828 2.131475 2.117381 18 H 2.543104 4.069636 1.947317 2.200745 2.774779 16 17 18 16 O 0.000000 17 N 2.407372 0.000000 18 H 0.966759 2.952234 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 0.465079 -0.376903 1.459593 2 1 0 0.523065 -1.463459 1.532451 3 1 0 1.352962 0.074855 1.902101 4 1 0 -0.436739 -0.017470 1.952389 5 6 0 1.570801 -0.572635 -0.740594 6 1 0 1.536434 -1.660218 -0.665828 7 1 0 1.521505 -0.267236 -1.786596 8 1 0 2.492676 -0.202485 -0.291552 9 6 0 0.401409 1.508874 -0.122804 10 1 0 0.346359 1.778516 -1.178771 11 1 0 -0.456496 1.904590 0.418724 12 1 0 1.323672 1.898202 0.308519 13 6 0 -0.905154 -0.567768 -0.609476 14 1 0 -0.873679 -0.319941 -1.674725 15 1 0 -0.829056 -1.648844 -0.468758 16 8 0 -2.004676 -0.086477 0.058632 17 7 0 0.400113 0.009669 0.002176 18 1 0 -2.456899 0.598211 -0.452561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527153 2.6802816 2.6736505 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 284.9026726711 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= 4.67D-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\jls12\3rd Yr Labs\3rdyearlab\Project\Onium\JLS_N(CH3)3(CH2OH)_OPT_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001265 -0.000021 -0.000139 Ang= 0.15 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) = -289.394707232 A.U. after 7 cycles NFock= 7 Conv=0.35D-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 0.000011173 -0.000004114 -0.000007092 2 1 0.000001131 -0.000001903 -0.000002604 3 1 -0.000004810 0.000001488 0.000004279 4 1 -0.000005852 0.000001653 -0.000000270 5 6 0.000029706 0.000004415 -0.000005559 6 1 -0.000005441 0.000000173 0.000003823 7 1 -0.000000964 -0.000001444 -0.000000886 8 1 0.000000367 0.000003044 0.000000425 9 6 -0.000017011 0.000034776 -0.000022971 10 1 0.000000507 -0.000004376 0.000003774 11 1 0.000001545 -0.000007727 -0.000000618 12 1 0.000003432 -0.000002688 0.000005213 13 6 0.000007298 -0.000041949 -0.000009554 14 1 0.000005383 0.000002037 -0.000000722 15 1 0.000003774 0.000006598 -0.000001591 16 8 0.000014727 0.000017620 0.000015933 17 7 -0.000032570 0.000005937 0.000022607 18 1 -0.000012398 -0.000013539 -0.000004188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041949 RMS 0.000012311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032836 RMS 0.000007028 Search for a local minimum. Step number 10 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 2 3 4 5 6 7 8 9 10 DE= -4.64D-07 DEPred=-3.78D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 5.91D-03 DXMaxT set to 8.74D-01 ITU= 0 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00215 0.00293 0.00361 0.00466 0.00532 Eigenvalues --- 0.04578 0.04809 0.05024 0.05756 0.05793 Eigenvalues --- 0.05839 0.05861 0.05872 0.05893 0.06064 Eigenvalues --- 0.06684 0.09394 0.13697 0.14374 0.14708 Eigenvalues --- 0.15572 0.15833 0.15996 0.16000 0.16007 Eigenvalues --- 0.16030 0.16083 0.16130 0.16199 0.16558 Eigenvalues --- 0.20374 0.26978 0.30841 0.31323 0.31954 Eigenvalues --- 0.33950 0.34011 0.34754 0.34756 0.34766 Eigenvalues --- 0.34773 0.34836 0.34845 0.34861 0.35197 Eigenvalues --- 0.35297 0.47780 0.54106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.12130922D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99442 0.03733 -0.05142 0.00327 0.01639 Iteration 1 RMS(Cart)= 0.00043397 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 0.00000 0.00000 0.00000 0.00000 2.06082 R2 2.05992 -0.00001 0.00000 -0.00001 -0.00002 2.05990 R3 2.05739 0.00000 0.00001 0.00000 0.00001 2.05740 R4 2.85200 0.00001 -0.00001 0.00003 0.00003 2.85202 R5 2.06111 0.00000 0.00000 0.00000 -0.00001 2.06110 R6 2.06129 0.00000 0.00000 -0.00001 0.00000 2.06129 R7 2.06015 0.00000 0.00000 0.00000 -0.00001 2.06014 R8 2.84170 0.00002 -0.00001 0.00009 0.00008 2.84177 R9 2.06214 0.00000 0.00000 0.00000 0.00000 2.06214 R10 2.05784 0.00000 0.00003 -0.00001 0.00001 2.05786 R11 2.05988 0.00000 0.00000 0.00001 0.00002 2.05989 R12 2.84292 -0.00002 -0.00004 -0.00003 -0.00008 2.84284 R13 2.06764 0.00000 0.00000 0.00001 0.00001 2.06765 R14 2.06519 0.00000 -0.00001 0.00002 0.00001 2.06520 R15 2.59585 0.00000 -0.00007 0.00004 -0.00002 2.59583 R16 2.93442 -0.00003 -0.00001 -0.00013 -0.00013 2.93429 R17 1.82691 0.00000 0.00002 -0.00001 0.00001 1.82692 A1 1.92036 0.00000 0.00000 0.00002 0.00002 1.92038 A2 1.92063 0.00000 -0.00003 0.00001 -0.00003 1.92060 A3 1.89865 0.00001 0.00001 0.00002 0.00003 1.89868 A4 1.93277 0.00000 0.00002 0.00001 0.00002 1.93280 A5 1.89750 0.00000 0.00002 -0.00004 -0.00002 1.89748 A6 1.89324 0.00000 -0.00001 -0.00002 -0.00003 1.89321 A7 1.92143 0.00000 0.00000 -0.00002 -0.00002 1.92141 A8 1.91449 0.00000 0.00002 0.00002 0.00004 1.91453 A9 1.90471 -0.00001 -0.00001 -0.00003 -0.00005 1.90466 A10 1.91573 0.00000 0.00001 0.00000 0.00001 1.91574 A11 1.90716 0.00000 -0.00001 -0.00001 -0.00002 1.90715 A12 1.90010 0.00001 -0.00001 0.00005 0.00004 1.90014 A13 1.93016 0.00000 0.00002 -0.00001 0.00002 1.93018 A14 1.91488 -0.00001 0.00000 -0.00004 -0.00004 1.91483 A15 1.90349 0.00001 0.00002 0.00004 0.00006 1.90355 A16 1.91771 -0.00001 -0.00007 -0.00001 -0.00008 1.91763 A17 1.89667 0.00000 0.00000 0.00003 0.00003 1.89670 A18 1.90053 0.00000 0.00003 -0.00001 0.00002 1.90055 A19 1.92562 0.00000 0.00006 -0.00009 -0.00004 1.92558 A20 2.00115 0.00000 0.00006 -0.00004 0.00003 2.00117 A21 1.84947 -0.00001 -0.00007 0.00001 -0.00006 1.84942 A22 1.91740 0.00000 -0.00008 0.00007 -0.00001 1.91739 A23 1.83237 0.00000 0.00002 0.00001 0.00003 1.83240 A24 1.92938 0.00000 0.00001 0.00004 0.00005 1.92944 A25 1.94484 0.00003 0.00011 0.00010 0.00020 1.94505 A26 1.92228 0.00000 0.00002 -0.00003 -0.00002 1.92226 A27 1.91287 0.00000 0.00002 -0.00003 -0.00001 1.91287 A28 1.89791 0.00000 0.00000 0.00002 0.00002 1.89793 A29 1.92217 0.00000 0.00004 -0.00002 0.00002 1.92219 A30 1.89213 0.00001 0.00000 0.00006 0.00007 1.89220 A31 1.91620 -0.00001 -0.00008 0.00000 -0.00008 1.91612 D1 -0.96644 0.00000 0.00016 0.00055 0.00071 -0.96573 D2 -3.08376 0.00000 0.00009 0.00061 0.00070 -3.08306 D3 1.10463 0.00001 0.00018 0.00062 0.00079 1.10543 D4 1.12474 0.00000 0.00018 0.00057 0.00075 1.12549 D5 -0.99258 0.00000 0.00011 0.00063 0.00073 -0.99185 D6 -3.08737 0.00001 0.00019 0.00064 0.00083 -3.08654 D7 -3.05545 0.00000 0.00020 0.00054 0.00074 -3.05471 D8 1.11041 0.00000 0.00013 0.00060 0.00073 1.11114 D9 -0.98438 0.00001 0.00022 0.00061 0.00083 -0.98355 D10 1.06070 0.00000 0.00016 0.00034 0.00050 1.06120 D11 -3.11071 0.00001 0.00022 0.00028 0.00050 -3.11022 D12 -1.01390 0.00000 0.00015 0.00030 0.00045 -1.01346 D13 -3.12062 0.00000 0.00015 0.00029 0.00044 -3.12018 D14 -1.00885 0.00000 0.00021 0.00023 0.00044 -1.00842 D15 1.08796 0.00000 0.00014 0.00025 0.00039 1.08835 D16 -1.02848 0.00000 0.00015 0.00031 0.00046 -1.02802 D17 1.08329 0.00000 0.00021 0.00025 0.00046 1.08375 D18 -3.10308 0.00000 0.00014 0.00027 0.00041 -3.10268 D19 -3.13391 0.00000 0.00034 0.00035 0.00069 -3.13323 D20 1.03188 0.00000 0.00028 0.00042 0.00070 1.03258 D21 -1.05033 0.00000 0.00030 0.00035 0.00065 -1.04968 D22 -1.02849 0.00000 0.00038 0.00038 0.00076 -1.02773 D23 3.13730 0.00001 0.00032 0.00045 0.00077 3.13807 D24 1.05509 0.00000 0.00034 0.00038 0.00073 1.05582 D25 1.06009 0.00000 0.00031 0.00038 0.00069 1.06078 D26 -1.05730 0.00000 0.00025 0.00045 0.00070 -1.05660 D27 -3.13951 0.00000 0.00028 0.00038 0.00066 -3.13885 D28 -0.27499 0.00000 -0.00082 0.00019 -0.00063 -0.27562 D29 -2.45503 0.00000 -0.00088 0.00029 -0.00059 -2.45562 D30 1.81397 0.00000 -0.00086 0.00022 -0.00064 1.81333 D31 -3.07738 0.00000 -0.00006 0.00018 0.00012 -3.07726 D32 -0.98745 0.00000 -0.00004 0.00019 0.00015 -0.98730 D33 1.11308 0.00000 -0.00004 0.00021 0.00017 1.11325 D34 -1.03905 0.00000 -0.00002 0.00008 0.00007 -1.03899 D35 1.05088 0.00000 0.00001 0.00009 0.00010 1.05097 D36 -3.13178 0.00000 0.00001 0.00011 0.00011 -3.13166 D37 1.02772 0.00000 -0.00010 0.00019 0.00009 1.02781 D38 3.11765 0.00000 -0.00007 0.00020 0.00012 3.11778 D39 -1.06500 0.00000 -0.00007 0.00021 0.00014 -1.06486 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.770175D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,17) 1.5092 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0907 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0908 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0902 -DE/DX = 0.0 ! ! R8 R(5,17) 1.5038 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R10 R(9,11) 1.089 -DE/DX = 0.0 ! ! R11 R(9,12) 1.09 -DE/DX = 0.0 ! ! R12 R(9,17) 1.5044 -DE/DX = 0.0 ! ! R13 R(13,14) 1.0941 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0928 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3737 -DE/DX = 0.0 ! ! R16 R(13,17) 1.5528 -DE/DX = 0.0 ! ! R17 R(16,18) 0.9668 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.0286 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.0439 -DE/DX = 0.0 ! ! A3 A(2,1,17) 108.7846 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7398 -DE/DX = 0.0 ! ! A5 A(3,1,17) 108.7189 -DE/DX = 0.0 ! ! A6 A(4,1,17) 108.4745 -DE/DX = 0.0 ! ! A7 A(6,5,7) 110.0898 -DE/DX = 0.0 ! ! A8 A(6,5,8) 109.6925 -DE/DX = 0.0 ! ! A9 A(6,5,17) 109.1316 -DE/DX = 0.0 ! ! A10 A(7,5,8) 109.7635 -DE/DX = 0.0 ! ! A11 A(7,5,17) 109.2724 -DE/DX = 0.0 ! ! A12 A(8,5,17) 108.8679 -DE/DX = 0.0 ! ! A13 A(10,9,11) 110.59 -DE/DX = 0.0 ! ! A14 A(10,9,12) 109.7144 -DE/DX = 0.0 ! ! A15 A(10,9,17) 109.0619 -DE/DX = 0.0 ! ! A16 A(11,9,12) 109.8765 -DE/DX = 0.0 ! ! A17 A(11,9,17) 108.6714 -DE/DX = 0.0 ! ! A18 A(12,9,17) 108.8923 -DE/DX = 0.0 ! ! A19 A(14,13,15) 110.3296 -DE/DX = 0.0 ! ! A20 A(14,13,16) 114.6572 -DE/DX = 0.0 ! ! A21 A(14,13,17) 105.967 -DE/DX = 0.0 ! ! A22 A(15,13,16) 109.8589 -DE/DX = 0.0 ! ! A23 A(15,13,17) 104.9873 -DE/DX = 0.0 ! ! A24 A(16,13,17) 110.5456 -DE/DX = 0.0 ! ! A25 A(13,16,18) 111.4313 -DE/DX = 0.0 ! ! A26 A(1,17,5) 110.1385 -DE/DX = 0.0 ! ! A27 A(1,17,9) 109.5995 -DE/DX = 0.0 ! ! A28 A(1,17,13) 108.7423 -DE/DX = 0.0 ! ! A29 A(5,17,9) 110.1322 -DE/DX = 0.0 ! ! A30 A(5,17,13) 108.4112 -DE/DX = 0.0 ! ! A31 A(9,17,13) 109.7902 -DE/DX = 0.0 ! ! D1 D(2,1,17,5) -55.3728 -DE/DX = 0.0 ! ! D2 D(2,1,17,9) -176.6866 -DE/DX = 0.0 ! ! D3 D(2,1,17,13) 63.2908 -DE/DX = 0.0 ! ! D4 D(3,1,17,5) 64.443 -DE/DX = 0.0 ! ! D5 D(3,1,17,9) -56.8707 -DE/DX = 0.0 ! ! D6 D(3,1,17,13) -176.8934 -DE/DX = 0.0 ! ! D7 D(4,1,17,5) -175.0644 -DE/DX = 0.0 ! ! D8 D(4,1,17,9) 63.6219 -DE/DX = 0.0 ! ! D9 D(4,1,17,13) -56.4008 -DE/DX = 0.0 ! ! D10 D(6,5,17,1) 60.7738 -DE/DX = 0.0 ! ! D11 D(6,5,17,9) -178.2308 -DE/DX = 0.0 ! ! D12 D(6,5,17,13) -58.0924 -DE/DX = 0.0 ! ! D13 D(7,5,17,1) -178.7984 -DE/DX = 0.0 ! ! D14 D(7,5,17,9) -57.803 -DE/DX = 0.0 ! ! D15 D(7,5,17,13) 62.3354 -DE/DX = 0.0 ! ! D16 D(8,5,17,1) -58.9274 -DE/DX = 0.0 ! ! D17 D(8,5,17,9) 62.068 -DE/DX = 0.0 ! ! D18 D(8,5,17,13) -177.7936 -DE/DX = 0.0 ! ! D19 D(10,9,17,1) -179.5599 -DE/DX = 0.0 ! ! D20 D(10,9,17,5) 59.1225 -DE/DX = 0.0 ! ! D21 D(10,9,17,13) -60.1794 -DE/DX = 0.0 ! ! D22 D(11,9,17,1) -58.9283 -DE/DX = 0.0 ! ! D23 D(11,9,17,5) 179.7541 -DE/DX = 0.0 ! ! D24 D(11,9,17,13) 60.4523 -DE/DX = 0.0 ! ! D25 D(12,9,17,1) 60.7389 -DE/DX = 0.0 ! ! D26 D(12,9,17,5) -60.5786 -DE/DX = 0.0 ! ! D27 D(12,9,17,13) -179.8805 -DE/DX = 0.0 ! ! D28 D(14,13,16,18) -15.7557 -DE/DX = 0.0 ! ! D29 D(15,13,16,18) -140.6628 -DE/DX = 0.0 ! ! D30 D(17,13,16,18) 103.933 -DE/DX = 0.0 ! ! D31 D(14,13,17,1) -176.321 -DE/DX = 0.0 ! ! D32 D(14,13,17,5) -56.5768 -DE/DX = 0.0 ! ! D33 D(14,13,17,9) 63.7747 -DE/DX = 0.0 ! ! D34 D(15,13,17,1) -59.5334 -DE/DX = 0.0 ! ! D35 D(15,13,17,5) 60.2109 -DE/DX = 0.0 ! ! D36 D(15,13,17,9) -179.4377 -DE/DX = 0.0 ! ! D37 D(16,13,17,1) 58.884 -DE/DX = 0.0 ! ! D38 D(16,13,17,5) 178.6283 -DE/DX = 0.0 ! ! D39 D(16,13,17,9) -61.0203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445829 -0.886943 -1.230791 2 1 0 0.459735 -0.237450 -2.106714 3 1 0 1.343791 -1.504562 -1.209690 4 1 0 -0.448728 -1.507419 -1.240497 5 6 0 1.577378 0.930307 0.001667 6 1 0 1.498944 1.577753 -0.872558 7 1 0 1.556605 1.528185 0.913769 8 1 0 2.505978 0.361065 -0.044900 9 6 0 0.481491 -0.905043 1.231442 10 1 0 0.453715 -0.276482 2.123037 11 1 0 -0.368525 -1.585541 1.215984 12 1 0 1.411515 -1.473217 1.210927 13 6 0 -0.898210 0.793559 0.020005 14 1 0 -0.840254 1.444505 0.897543 15 1 0 -0.867057 1.388075 -0.896454 16 8 0 -1.988235 -0.042077 -0.002677 17 7 0 0.419064 -0.028615 0.010288 18 1 0 -2.405001 -0.102733 0.867524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090538 0.000000 3 H 1.090062 1.786555 0.000000 4 H 1.088722 1.785625 1.792786 0.000000 5 C 2.470173 2.656699 2.729567 3.404494 0.000000 6 H 2.704092 2.428592 3.104577 3.667028 1.090691 7 H 3.415524 3.666593 3.708359 4.228134 1.090789 8 H 2.684787 2.965874 2.487565 3.694723 1.090185 9 C 2.462558 3.404326 2.657462 2.708993 2.466135 10 H 3.408942 4.229935 3.661623 3.693639 2.686851 11 H 2.671689 3.680174 2.970265 2.459031 3.404496 12 H 2.690401 3.666026 2.421767 3.077524 2.695690 13 C 2.488979 2.725789 3.438034 2.661841 2.479430 14 H 3.408734 3.680286 4.231723 3.665837 2.629057 15 H 2.647859 2.422279 3.654219 2.945717 2.644133 16 O 2.854248 3.233836 3.833815 2.459574 3.695828 17 N 1.509212 2.127666 2.126473 2.122354 1.503761 18 H 3.625623 4.131700 4.509255 3.200609 4.204309 6 7 8 9 10 6 H 0.000000 7 H 1.787944 0.000000 8 H 1.783105 1.783963 0.000000 9 C 3.409736 2.679065 2.707513 0.000000 10 H 3.674817 2.436292 3.052573 1.091239 0.000000 11 H 4.225621 3.673248 3.693491 1.088964 1.792333 12 H 3.695534 3.019564 2.477810 1.090039 1.783675 13 C 2.675440 2.713781 3.432166 2.501280 2.719454 14 H 2.936471 2.398374 3.641334 2.716408 2.477495 15 H 2.373712 3.028313 3.627294 3.406599 3.692224 16 O 3.942203 3.983904 4.512457 2.892630 3.246032 17 N 2.127434 2.129296 2.123702 1.504407 2.127521 18 H 4.592679 4.284431 5.016507 3.017942 3.127100 11 12 13 14 15 11 H 0.000000 12 H 1.783587 0.000000 13 C 2.714967 3.448390 0.000000 14 H 3.083036 3.698887 1.094149 0.000000 15 H 3.681484 4.221367 1.092849 1.795085 0.000000 16 O 2.547720 3.883207 1.373666 2.082831 2.025145 17 N 2.120853 2.124468 1.552828 2.131475 2.117381 18 H 2.543104 4.069636 1.947317 2.200745 2.774779 16 17 18 16 O 0.000000 17 N 2.407372 0.000000 18 H 0.966759 2.952234 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 0.465079 -0.376903 1.459593 2 1 0 0.523065 -1.463459 1.532451 3 1 0 1.352962 0.074855 1.902101 4 1 0 -0.436739 -0.017470 1.952389 5 6 0 1.570801 -0.572635 -0.740594 6 1 0 1.536434 -1.660218 -0.665828 7 1 0 1.521505 -0.267236 -1.786596 8 1 0 2.492676 -0.202485 -0.291552 9 6 0 0.401409 1.508874 -0.122804 10 1 0 0.346359 1.778516 -1.178771 11 1 0 -0.456496 1.904590 0.418724 12 1 0 1.323672 1.898202 0.308519 13 6 0 -0.905154 -0.567768 -0.609476 14 1 0 -0.873679 -0.319941 -1.674725 15 1 0 -0.829056 -1.648844 -0.468758 16 8 0 -2.004676 -0.086477 0.058632 17 7 0 0.400113 0.009669 0.002176 18 1 0 -2.456899 0.598211 -0.452561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5527153 2.6802816 2.6736505 ********************************************************************** 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 -- -19.35129 -14.63752 -10.47074 -10.41272 -10.41094 Alpha occ. eigenvalues -- -10.40420 -1.24404 -1.17540 -0.92491 -0.91950 Alpha occ. eigenvalues -- -0.90388 -0.80328 -0.73458 -0.70802 -0.69722 Alpha occ. eigenvalues -- -0.66946 -0.63563 -0.60343 -0.59483 -0.58368 Alpha occ. eigenvalues -- -0.57759 -0.57477 -0.57242 -0.52932 -0.48762 Alpha virt. eigenvalues -- -0.12460 -0.09723 -0.06802 -0.06444 -0.06157 Alpha virt. eigenvalues -- -0.05044 -0.02878 -0.02504 -0.01879 -0.01197 Alpha virt. eigenvalues -- 0.00024 0.00608 0.01062 0.02307 0.03736 Alpha virt. eigenvalues -- 0.04670 0.07486 0.29048 0.29678 0.30073 Alpha virt. eigenvalues -- 0.31335 0.33228 0.37271 0.42198 0.43040 Alpha virt. eigenvalues -- 0.46483 0.53806 0.54800 0.56264 0.58434 Alpha virt. eigenvalues -- 0.59619 0.62401 0.64451 0.66455 0.66780 Alpha virt. eigenvalues -- 0.68396 0.69452 0.70824 0.72209 0.73161 Alpha virt. eigenvalues -- 0.74015 0.74219 0.75662 0.77514 0.78094 Alpha virt. eigenvalues -- 0.83372 0.89920 0.99086 1.03816 1.06081 Alpha virt. eigenvalues -- 1.19239 1.26029 1.26843 1.27808 1.30626 Alpha virt. eigenvalues -- 1.31477 1.42940 1.43190 1.55181 1.60221 Alpha virt. eigenvalues -- 1.60798 1.62967 1.63727 1.64977 1.65623 Alpha virt. eigenvalues -- 1.68972 1.69918 1.72328 1.82401 1.82523 Alpha virt. eigenvalues -- 1.83684 1.85771 1.86326 1.87873 1.89285 Alpha virt. eigenvalues -- 1.90826 1.91288 1.91722 1.93148 1.93501 Alpha virt. eigenvalues -- 2.05321 2.11109 2.11929 2.14375 2.20437 Alpha virt. eigenvalues -- 2.22417 2.23119 2.27105 2.39908 2.40656 Alpha virt. eigenvalues -- 2.41763 2.44844 2.45108 2.46127 2.47686 Alpha virt. eigenvalues -- 2.48940 2.50535 2.53000 2.63706 2.66910 Alpha virt. eigenvalues -- 2.68467 2.70200 2.73456 2.74440 2.74781 Alpha virt. eigenvalues -- 2.76837 2.81839 2.97623 3.03967 3.04955 Alpha virt. eigenvalues -- 3.06833 3.21019 3.22186 3.22355 3.23881 Alpha virt. eigenvalues -- 3.25586 3.28286 3.31124 3.33349 3.79751 Alpha virt. eigenvalues -- 3.98774 4.31195 4.33468 4.34017 4.34739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.938244 0.389072 0.391112 0.389131 -0.043575 -0.003419 2 H 0.389072 0.506175 -0.024011 -0.021557 -0.002719 0.003257 3 H 0.391112 -0.024011 0.505083 -0.022303 -0.003289 -0.000322 4 H 0.389131 -0.021557 -0.022303 0.474016 0.003707 0.000017 5 C -0.043575 -0.002719 -0.003289 0.003707 4.920467 0.389737 6 H -0.003419 0.003257 -0.000322 0.000017 0.389737 0.501418 7 H 0.003940 0.000042 -0.000008 -0.000182 0.389137 -0.023640 8 H -0.002439 -0.000518 0.003099 0.000006 0.391297 -0.023141 9 C -0.046608 0.003875 -0.003246 -0.003004 -0.042114 0.004072 10 H 0.003936 -0.000202 0.000048 0.000014 -0.003159 0.000004 11 H -0.002802 0.000042 -0.000537 0.003212 0.004101 -0.000187 12 H -0.003361 0.000019 0.003396 -0.000308 -0.002645 0.000010 13 C -0.039813 -0.002217 0.003543 -0.005793 -0.035594 -0.002562 14 H 0.004342 -0.000023 -0.000158 0.000335 0.000316 -0.000731 15 H -0.004806 0.003720 -0.000042 -0.000239 -0.000495 0.004625 16 O -0.004456 -0.000241 0.000073 0.010999 0.002112 0.000045 17 N 0.234243 -0.030275 -0.029292 -0.028619 0.232368 -0.029918 18 H 0.000024 0.000003 -0.000005 -0.000288 -0.000083 0.000004 7 8 9 10 11 12 1 C 0.003940 -0.002439 -0.046608 0.003936 -0.002802 -0.003361 2 H 0.000042 -0.000518 0.003875 -0.000202 0.000042 0.000019 3 H -0.000008 0.003099 -0.003246 0.000048 -0.000537 0.003396 4 H -0.000182 0.000006 -0.003004 0.000014 0.003212 -0.000308 5 C 0.389137 0.391297 -0.042114 -0.003159 0.004101 -0.002645 6 H -0.023640 -0.023141 0.004072 0.000004 -0.000187 0.000010 7 H 0.506261 -0.023207 -0.003094 0.003268 0.000036 -0.000386 8 H -0.023207 0.496951 -0.003452 -0.000344 -0.000054 0.002949 9 C -0.003094 -0.003452 4.942776 0.387540 0.386620 0.392166 10 H 0.003268 -0.000344 0.387540 0.514758 -0.023883 -0.023185 11 H 0.000036 -0.000054 0.386620 -0.023883 0.498304 -0.021881 12 H -0.000386 0.002949 0.392166 -0.023185 -0.021881 0.493667 13 C -0.003343 0.002800 -0.033150 -0.002093 -0.003734 0.003677 14 H 0.003945 -0.000068 -0.005387 0.003610 0.000186 -0.000040 15 H -0.000399 -0.000247 0.004590 -0.000034 0.000226 -0.000144 16 O 0.000026 -0.000081 -0.000106 -0.000480 0.010600 0.000203 17 N -0.029724 -0.027545 0.225068 -0.030478 -0.032513 -0.028514 18 H -0.000013 0.000003 0.001967 -0.000044 0.000199 -0.000018 13 14 15 16 17 18 1 C -0.039813 0.004342 -0.004806 -0.004456 0.234243 0.000024 2 H -0.002217 -0.000023 0.003720 -0.000241 -0.030275 0.000003 3 H 0.003543 -0.000158 -0.000042 0.000073 -0.029292 -0.000005 4 H -0.005793 0.000335 -0.000239 0.010999 -0.028619 -0.000288 5 C -0.035594 0.000316 -0.000495 0.002112 0.232368 -0.000083 6 H -0.002562 -0.000731 0.004625 0.000045 -0.029918 0.000004 7 H -0.003343 0.003945 -0.000399 0.000026 -0.029724 -0.000013 8 H 0.002800 -0.000068 -0.000247 -0.000081 -0.027545 0.000003 9 C -0.033150 -0.005387 0.004590 -0.000106 0.225068 0.001967 10 H -0.002093 0.003610 -0.000034 -0.000480 -0.030478 -0.000044 11 H -0.003734 0.000186 0.000226 0.010600 -0.032513 0.000199 12 H 0.003677 -0.000040 -0.000144 0.000203 -0.028514 -0.000018 13 C 4.733989 0.386351 0.402644 0.274740 0.165898 -0.025485 14 H 0.386351 0.556270 -0.033449 -0.025104 -0.039493 -0.011231 15 H 0.402644 -0.033449 0.530556 -0.037696 -0.048973 0.005452 16 O 0.274740 -0.025104 -0.037696 8.022603 -0.062566 0.297590 17 N 0.165898 -0.039493 -0.048973 -0.062566 6.962851 0.000489 18 H -0.025485 -0.011231 0.005452 0.297590 0.000489 0.377020 Mulliken charges: 1 1 C -0.202764 2 H 0.175557 3 H 0.176858 4 H 0.200855 5 C -0.199570 6 H 0.180731 7 H 0.177342 8 H 0.183992 9 C -0.208514 10 H 0.170724 11 H 0.182067 12 H 0.184396 13 C 0.180142 14 H 0.160330 15 H 0.174710 16 O -0.488262 17 N -0.403007 18 H 0.354415 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350506 5 C 0.342495 9 C 0.328672 13 C 0.515181 16 O -0.133848 17 N -0.403007 Electronic spatial extent (au): = 608.4940 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4715 Y= 0.7841 Z= -1.3344 Tot= 2.1355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4168 YY= -30.0494 ZZ= -30.4769 XY= -2.8204 XZ= 3.0513 YZ= -0.3222 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2309 YY= -0.4017 ZZ= -0.8292 XY= -2.8204 XZ= 3.0513 YZ= -0.3222 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.8282 YYY= 1.2165 ZZZ= 0.5310 XYY= -1.6795 XXY= 7.7345 XXZ= -7.8604 XZZ= -0.7898 YZZ= -0.3483 YYZ= -0.6218 XYZ= 1.4795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.2801 YYYY= -175.1948 ZZZZ= -175.9798 XXXY= -22.8720 XXXZ= 16.2870 YYYX= -1.3251 YYYZ= -0.9794 ZZZX= 1.9475 ZZZY= -3.3083 XXYY= -82.0780 XXZZ= -82.6930 YYZZ= -62.6163 XXYZ= 1.0180 YYXZ= 1.2672 ZZXY= -1.6007 N-N= 2.849026726711D+02 E-N=-1.231891525747D+03 KE= 2.866401372571D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|6-31G(d,p)|C4H12N1O1(1+)|JL S12|16-Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||N(CH3)3(CH2OH) optimisation||1,1|C,0.4458285167,-0.8869 430845,-1.2307913818|H,0.4597346232,-0.237450381,-2.1067135808|H,1.343 790731,-1.5045622053,-1.2096899036|H,-0.4487282127,-1.5074189864,-1.24 04968804|C,1.5773779926,0.9303065165,0.0016666142|H,1.4989438571,1.577 7533589,-0.8725577281|H,1.5566047183,1.5281852136,0.9137687464|H,2.505 9783613,0.3610653185,-0.0449003411|C,0.4814910679,-0.9050434412,1.2314 415216|H,0.4537149596,-0.2764821207,2.1230366466|H,-0.3685249299,-1.58 55410373,1.2159838526|H,1.4115146602,-1.4732165019,1.2109272993|C,-0.8 982100528,0.7935585497,0.0200054334|H,-0.8402538213,1.4445045885,0.897 5434847|H,-0.8670573829,1.3880747799,-0.8964544488|O,-1.9882354189,-0. 0420773547,-0.0026772215|N,0.4190639778,-0.0286149159,0.0102882749|H,- 2.4050005973,-0.1027327267,0.8675238826||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-289.3947072|RMSD=3.536e-009|RMSF=1.231e-005|Dipole=0.5988152 ,0.2077213,0.5515338|Quadrupole=0.6766075,-0.7291858,0.0525783,-0.3522 215,-3.1004011,-0.1463674|PG=C01 [X(C4H12N1O1)]||@ IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 0 hours 6 minutes 15.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 16 15:06:47 2014.