Supplementary Material (ESI) for Physical Chemistry Chemical Physics This journal is © The Royal Society of Chemistry 2003 Entering Link 1 = C:\G98W\l1.exe PID= -1982369. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. ******************************************** Gaussian 98: x86-Win32-G98RevA.3 2-Sep-1998 03-Jul-2002 ******************************************** -------------------------------------- # B3LYP/6-31G(d) Opt=calcFC Freq=Raman -------------------------------------- 1/10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- B3LYP/6-31G(d) optimized dmpa ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 R000 C 2 R001 1 B000 N 2 R002 1 B001 3 H000 0 C 3 R003 2 B002 1 H001 0 C 4 R004 2 B003 1 H002 0 C 4 R005 2 B004 1 H003 0 H 3 R006 2 B005 1 H004 0 H 3 R006 2 B005 1 H005 0 H 5 R007 3 B006 2 H006 0 H 5 R008 3 B007 2 H007 0 H 5 R008 3 B007 2 H008 0 H 6 R009 4 B008 2 H009 0 H 6 R006 4 B009 2 H010 0 H 6 R006 4 B009 2 H011 0 H 7 R009 4 B010 2 H009 0 H 7 R006 4 B009 2 H012 0 H 7 R006 4 B009 2 H013 0 Variables: R000 1.228 R001 1.533 R002 1.378 R003 1.529 R004 1.451 R005 1.455 R006 1.099 R007 1.096 R008 1.093 R009 1.089 B000 120.7 B001 121.6 B002 111.8 B003 125.7 B004 119.1 B005 109.4 B006 110.3 B007 111. B008 111.5 B009 110.6 B010 108.4 H000 180. H001 90. H002 180. H003 0. H004 -32.2 H005 -147.8 H006 180. H007 59.6 H008 -59.6 H009 0. H010 -120.4 H011 120.4 H012 -120.1 H013 120.1 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.228 calculate D2E/DX2 analyticall! ! R2 R(2,3) 1.533 calculate D2E/DX2 analyticall! ! R3 R(2,4) 1.378 calculate D2E/DX2 analyticall! ! R4 R(3,5) 1.529 calculate D2E/DX2 analyticall! ! R5 R(3,8) 1.099 calculate D2E/DX2 analyticall! ! R6 R(3,9) 1.099 calculate D2E/DX2 analyticall! ! R7 R(4,6) 1.451 calculate D2E/DX2 analyticall! ! R8 R(4,7) 1.455 calculate D2E/DX2 analyticall! ! R9 R(5,10) 1.096 calculate D2E/DX2 analyticall! ! R10 R(5,11) 1.093 calculate D2E/DX2 analyticall! ! R11 R(5,12) 1.093 calculate D2E/DX2 analyticall! ! R12 R(6,13) 1.089 calculate D2E/DX2 analyticall! ! R13 R(6,14) 1.099 calculate D2E/DX2 analyticall! ! R14 R(6,15) 1.099 calculate D2E/DX2 analyticall! ! R15 R(7,16) 1.089 calculate D2E/DX2 analyticall! ! R16 R(7,17) 1.099 calculate D2E/DX2 analyticall! ! R17 R(7,18) 1.099 calculate D2E/DX2 analyticall! ! A1 A(1,2,3) 120.7 calculate D2E/DX2 analyticall! ! A2 A(1,2,4) 121.6 calculate D2E/DX2 analyticall! ! A3 A(3,2,4) 117.7 calculate D2E/DX2 analyticall! ! A4 A(2,3,5) 111.8 calculate D2E/DX2 analyticall! ! A5 A(2,3,8) 109.4 calculate D2E/DX2 analyticall! ! A6 A(2,3,9) 109.4 calculate D2E/DX2 analyticall! ! A7 A(5,3,8) 110.0794 calculate D2E/DX2 analyticall! ! A8 A(5,3,9) 110.0794 calculate D2E/DX2 analyticall! ! A9 A(8,3,9) 105.9073 calculate D2E/DX2 analyticall! ! A10 A(2,4,6) 125.7 calculate D2E/DX2 analyticall! ! A11 A(2,4,7) 119.1 calculate D2E/DX2 analyticall! ! A12 A(6,4,7) 115.2 calculate D2E/DX2 analyticall! ! A13 A(3,5,10) 110.3 calculate D2E/DX2 analyticall! ! A14 A(3,5,11) 111. calculate D2E/DX2 analyticall! ! A15 A(3,5,12) 111. calculate D2E/DX2 analyticall! ! A16 A(10,5,11) 108.5873 calculate D2E/DX2 analyticall! ! A17 A(10,5,12) 108.5873 calculate D2E/DX2 analyticall! ! A18 A(11,5,12) 107.2642 calculate D2E/DX2 analyticall! ! A19 A(4,6,13) 111.5 calculate D2E/DX2 analyticall! ! A20 A(4,6,14) 110.6 calculate D2E/DX2 analyticall! ! A21 A(4,6,15) 110.6 calculate D2E/DX2 analyticall! ! A22 A(13,6,14) 108.1658 calculate D2E/DX2 analyticall! ! A23 A(13,6,15) 108.1658 calculate D2E/DX2 analyticall! ! A24 A(14,6,15) 107.6784 calculate D2E/DX2 analyticall! ! A25 A(4,7,16) 108.4 calculate D2E/DX2 analyticall! ! A26 A(4,7,17) 110.6 calculate D2E/DX2 analyticall! ! A27 A(4,7,18) 110.6 calculate D2E/DX2 analyticall! ! A28 A(16,7,17) 109.5352 calculate D2E/DX2 analyticall! ! A29 A(16,7,18) 109.5352 calculate D2E/DX2 analyticall! ! A30 A(17,7,18) 108.1593 calculate D2E/DX2 analyticall! ! D1 D(1,2,3,5) 90. calculate D2E/DX2 analyticall! ! D2 D(1,2,3,8) -32.2 calculate D2E/DX2 analyticall! ! D3 D(1,2,3,9) -147.8 calculate D2E/DX2 analyticall! ! D4 D(4,2,3,5) -90. calculate D2E/DX2 analyticall! ! D5 D(4,2,3,8) 147.8 calculate D2E/DX2 analyticall! ! D6 D(4,2,3,9) 32.2 calculate D2E/DX2 analyticall! ! D7 D(1,2,4,6) 180. calculate D2E/DX2 analyticall! ! D8 D(1,2,4,7) 0. calculate D2E/DX2 analyticall! ! D9 D(3,2,4,6) 0. calculate D2E/DX2 analyticall! ! D10 D(3,2,4,7) 180. calculate D2E/DX2 analyticall! ! D11 D(2,3,5,10) 180. calculate D2E/DX2 analyticall! ! D12 D(2,3,5,11) 59.6 calculate D2E/DX2 analyticall! ! D13 D(2,3,5,12) -59.6 calculate D2E/DX2 analyticall! ! D14 D(8,3,5,10) -58.1901 calculate D2E/DX2 analyticall! ! D15 D(8,3,5,11) -178.5901 calculate D2E/DX2 analyticall! ! D16 D(8,3,5,12) 62.2099 calculate D2E/DX2 analyticall! ! D17 D(9,3,5,10) 58.1901 calculate D2E/DX2 analyticall! ! D18 D(9,3,5,11) -62.2099 calculate D2E/DX2 analyticall! ! D19 D(9,3,5,12) 178.5901 calculate D2E/DX2 analyticall! ! D20 D(2,4,6,13) 0. calculate D2E/DX2 analyticall! ! D21 D(2,4,6,14) -120.4 calculate D2E/DX2 analyticall! ! D22 D(2,4,6,15) 120.4 calculate D2E/DX2 analyticall! ! D23 D(7,4,6,13) 180. calculate D2E/DX2 analyticall! ! D24 D(7,4,6,14) 59.6 calculate D2E/DX2 analyticall! ! D25 D(7,4,6,15) -59.6 calculate D2E/DX2 analyticall! ! D26 D(2,4,7,16) 0. calculate D2E/DX2 analyticall! ! D27 D(2,4,7,17) -120.1 calculate D2E/DX2 analyticall! ! D28 D(2,4,7,18) 120.1 calculate D2E/DX2 analyticall! ! D29 D(6,4,7,16) 180. calculate D2E/DX2 analyticall! ! D30 D(6,4,7,17) 59.9 calculate D2E/DX2 analyticall! ! D31 D(6,4,7,18) -59.9 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.228000 3 6 0 1.318154 0.000000 2.010662 4 7 0 -1.173680 0.000000 1.950053 5 6 0 1.806396 1.419655 2.300559 6 6 0 -1.277423 0.000000 3.397339 7 6 0 -2.442541 0.000000 1.238001 8 1 0 2.079869 -0.552380 1.442801 9 1 0 1.184208 -0.552380 2.951266 10 1 0 2.748471 1.390965 2.859923 11 1 0 1.069898 1.975098 2.886821 12 1 0 1.968568 1.975098 1.373288 13 1 0 -0.295327 0.000000 3.867881 14 1 0 -1.824308 -0.887293 3.745804 15 1 0 -1.824308 0.887293 3.745804 16 1 0 -2.236616 0.000000 0.168648 17 1 0 -3.032229 0.890007 1.498687 18 1 0 -3.032229 -0.890007 1.498687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228000 0.000000 3 C 2.404224 1.533000 0.000000 4 N 2.276012 1.378000 2.492570 0.000000 5 C 3.251317 2.535522 1.529000 3.319507 0.000000 6 C 3.629562 2.517507 2.942769 1.451000 3.567672 7 C 2.738366 2.442561 3.839248 1.455000 4.604119 8 H 2.590879 2.162665 1.099000 3.338863 2.167824 9 H 3.227606 2.162665 1.099000 2.620532 2.167824 10 H 4.203336 3.485979 2.168372 4.259802 1.096000 11 H 3.657790 2.792379 2.174925 3.132441 1.093000 12 H 3.108407 2.792379 2.174925 3.755980 1.093000 13 H 3.879139 2.656348 2.460199 2.109400 2.981469 14 H 4.259864 3.233377 3.697712 2.106022 4.537924 15 H 4.259864 3.233377 3.697712 2.106022 3.943876 16 H 2.242965 2.474808 4.003673 2.074424 4.786064 17 H 3.497511 3.171718 4.469906 2.109514 4.933135 18 H 3.497511 3.171718 4.469906 2.109514 5.421238 6 7 8 9 10 6 C 0.000000 7 C 2.453618 0.000000 8 H 3.923869 4.560620 0.000000 9 H 2.561978 4.048914 1.754331 0.000000 10 H 4.293183 5.613556 2.496368 2.496368 0.000000 11 H 3.109912 4.353945 3.081133 2.530883 1.777511 12 H 4.305142 4.834996 2.530883 3.081133 1.777511 13 H 1.089000 3.395113 3.439141 1.826015 3.495064 14 H 1.099000 2.731039 4.545172 3.129637 5.185129 15 H 1.099000 2.731039 4.755952 3.428574 4.684953 16 H 3.368159 1.089000 4.534383 4.444111 5.833424 17 H 2.734289 1.099000 5.311981 4.687089 5.959900 18 H 2.734289 1.099000 5.123539 4.472395 6.361783 11 12 13 14 15 11 H 0.000000 12 H 1.760224 0.000000 13 H 2.593710 3.905025 0.000000 14 H 4.160236 5.311123 1.771998 0.000000 15 H 3.208988 4.604135 1.771998 1.774586 0.000000 16 H 4.714075 4.799556 4.177670 3.708548 3.708548 17 H 4.464502 5.118702 3.727710 3.109245 2.551199 18 H 5.192609 5.764765 3.727710 2.551199 3.109245 16 17 18 16 H 0.000000 17 H 1.787209 0.000000 18 H 1.787209 1.780013 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.081922 -1.829392 -0.077709 2 6 0 -0.166943 -0.612185 -0.216138 3 6 0 -1.499771 0.040648 -0.600152 4 7 0 0.921564 0.212996 -0.034166 5 6 0 -2.324139 0.415638 0.631774 6 6 0 0.921994 1.657239 -0.174036 7 6 0 2.201688 -0.374444 0.330827 8 1 0 -2.070668 -0.645091 -1.241743 9 1 0 -1.306293 0.933659 -1.210807 10 1 0 -3.270019 0.879522 0.329551 11 1 0 -1.779691 1.117551 1.268597 12 1 0 -2.546633 -0.466502 1.237557 13 1 0 -0.063240 2.032040 -0.447456 14 1 0 1.635044 1.970413 -0.949461 15 1 0 1.221677 2.136891 0.768262 16 1 0 2.075973 -1.453606 0.405164 17 1 0 2.548336 0.022447 1.295251 18 1 0 2.962967 -0.144541 -0.427725 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7471043 2.0669130 1.5023807 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.4608127690 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Projected INDO Guess. Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.140353175 A.U. after 14 cycles Convg = 0.9874D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 54 vectors were produced by pass 0. AX will form 54 AO Fock derivatives at one time. 54 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 18 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 2.02D-15 Conv= 1.00D-12. Inverted reduced A of dimension 237 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09793 -14.36147 -10.27630 -10.22540 -10.20875 Alpha occ. eigenvalues -- -10.19163 -10.18362 -1.01960 -0.92664 -0.77805 Alpha occ. eigenvalues -- -0.72283 -0.69281 -0.63132 -0.54122 -0.49482 Alpha occ. eigenvalues -- -0.47518 -0.47293 -0.43308 -0.41909 -0.40441 Alpha occ. eigenvalues -- -0.40264 -0.39326 -0.37982 -0.36245 -0.34843 Alpha occ. eigenvalues -- -0.34056 -0.23562 -0.23327 Alpha virt. eigenvalues -- 0.03207 0.08059 0.11191 0.12724 0.14157 Alpha virt. eigenvalues -- 0.14856 0.15700 0.16179 0.16493 0.17813 Alpha virt. eigenvalues -- 0.18161 0.19149 0.21353 0.22354 0.24196 Alpha virt. eigenvalues -- 0.27213 0.33580 0.40002 0.48095 0.50211 Alpha virt. eigenvalues -- 0.51000 0.53415 0.54560 0.55545 0.58679 Alpha virt. eigenvalues -- 0.63505 0.65462 0.66147 0.68496 0.71149 Alpha virt. eigenvalues -- 0.74962 0.77207 0.78166 0.80187 0.82969 Alpha virt. eigenvalues -- 0.84158 0.86605 0.88078 0.88137 0.88780 Alpha virt. eigenvalues -- 0.89790 0.92572 0.94901 0.96041 0.96660 Alpha virt. eigenvalues -- 0.97864 0.99372 1.05532 1.06737 1.08094 Alpha virt. eigenvalues -- 1.16294 1.21039 1.33945 1.39578 1.40234 Alpha virt. eigenvalues -- 1.40973 1.46503 1.52247 1.54510 1.65017 Alpha virt. eigenvalues -- 1.68897 1.74051 1.78744 1.82346 1.86417 Alpha virt. eigenvalues -- 1.88368 1.93034 1.94116 1.95432 1.97356 Alpha virt. eigenvalues -- 2.03223 2.04805 2.08191 2.11248 2.12511 Alpha virt. eigenvalues -- 2.19152 2.25662 2.26875 2.27723 2.30810 Alpha virt. eigenvalues -- 2.32055 2.37000 2.41873 2.47878 2.53923 Alpha virt. eigenvalues -- 2.59045 2.63469 2.68920 2.71874 2.93848 Alpha virt. eigenvalues -- 2.99502 3.17261 3.98032 4.06850 4.15151 Alpha virt. eigenvalues -- 4.24507 4.33553 4.40029 4.57089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.085861 0.582362 -0.078370 -0.094724 -0.001901 0.003135 2 C 0.582362 4.355560 0.349778 0.273382 -0.029964 -0.023630 3 C -0.078370 0.349778 5.221812 -0.111735 0.357899 -0.005353 4 N -0.094724 0.273382 -0.111735 6.987126 0.000006 0.295767 5 C -0.001901 -0.029964 0.357899 0.000006 5.057894 -0.001120 6 C 0.003135 -0.023630 -0.005353 0.295767 -0.001120 4.984113 7 C -0.013928 -0.027111 0.006315 0.292265 -0.000190 -0.057669 8 H 0.001525 -0.024048 0.365354 0.003370 -0.029490 0.000457 9 H 0.003286 -0.030161 0.340342 0.004359 -0.039140 -0.007536 10 H -0.000056 0.003676 -0.029773 -0.000083 0.374749 -0.000010 11 H -0.000074 -0.004389 -0.039556 0.001870 0.379006 0.001527 12 H 0.003307 -0.003005 -0.036218 0.000291 0.380094 -0.000075 13 H 0.000038 -0.006519 0.005220 -0.030172 -0.000858 0.374402 14 H -0.000034 0.000266 -0.000130 -0.045885 0.000037 0.374088 15 H -0.000028 0.000819 -0.000151 -0.046242 0.000135 0.373846 16 H 0.026937 -0.002015 0.001159 -0.037255 -0.000020 0.004708 17 H 0.000702 0.001858 -0.000139 -0.045794 0.000025 -0.001891 18 H 0.000687 0.000816 -0.000140 -0.045825 -0.000005 -0.001341 7 8 9 10 11 12 1 O -0.013928 0.001525 0.003286 -0.000056 -0.000074 0.003307 2 C -0.027111 -0.024048 -0.030161 0.003676 -0.004389 -0.003005 3 C 0.006315 0.365354 0.340342 -0.029773 -0.039556 -0.036218 4 N 0.292265 0.003370 0.004359 -0.000083 0.001870 0.000291 5 C -0.000190 -0.029490 -0.039140 0.374749 0.379006 0.380094 6 C -0.057669 0.000457 -0.007536 -0.000010 0.001527 -0.000075 7 C 4.999826 -0.000125 -0.000255 0.000005 -0.000091 -0.000006 8 H -0.000125 0.548088 -0.033166 -0.003482 0.004950 -0.003681 9 H -0.000255 -0.033166 0.622369 -0.004230 -0.004871 0.005729 10 H 0.000005 -0.003482 -0.004230 0.567289 -0.029930 -0.029025 11 H -0.000091 0.004950 -0.004871 -0.029930 0.574757 -0.030723 12 H -0.000006 -0.003681 0.005729 -0.029025 -0.030723 0.541614 13 H 0.004827 -0.000009 0.003464 0.000113 0.000787 -0.000052 14 H -0.001945 0.000026 0.000300 0.000000 0.000038 -0.000002 15 H -0.001862 -0.000023 0.000388 -0.000015 -0.000017 0.000026 16 H 0.368517 -0.000018 -0.000064 0.000000 -0.000005 -0.000011 17 H 0.375565 -0.000001 -0.000008 0.000000 -0.000003 0.000000 18 H 0.376530 0.000010 -0.000011 0.000000 0.000003 0.000000 13 14 15 16 17 18 1 O 0.000038 -0.000034 -0.000028 0.026937 0.000702 0.000687 2 C -0.006519 0.000266 0.000819 -0.002015 0.001858 0.000816 3 C 0.005220 -0.000130 -0.000151 0.001159 -0.000139 -0.000140 4 N -0.030172 -0.045885 -0.046242 -0.037255 -0.045794 -0.045825 5 C -0.000858 0.000037 0.000135 -0.000020 0.000025 -0.000005 6 C 0.374402 0.374088 0.373846 0.004708 -0.001891 -0.001341 7 C 0.004827 -0.001945 -0.001862 0.368517 0.375565 0.376530 8 H -0.000009 0.000026 -0.000023 -0.000018 -0.000001 0.000010 9 H 0.003464 0.000300 0.000388 -0.000064 -0.000008 -0.000011 10 H 0.000113 0.000000 -0.000015 0.000000 0.000000 0.000000 11 H 0.000787 0.000038 -0.000017 -0.000005 -0.000003 0.000003 12 H -0.000052 -0.000002 0.000026 -0.000011 0.000000 0.000000 13 H 0.535490 -0.027905 -0.028023 -0.000208 -0.000045 0.000007 14 H -0.027905 0.587102 -0.047633 -0.000075 -0.001988 0.007266 15 H -0.028023 -0.047633 0.587674 -0.000082 0.007186 -0.001991 16 H -0.000208 -0.000075 -0.000082 0.477719 -0.023496 -0.023179 17 H -0.000045 -0.001988 0.007186 -0.023496 0.584765 -0.044690 18 H 0.000007 0.007266 -0.001991 -0.023179 -0.044690 0.583135 Total atomic charges: 1 1 O -0.518726 2 C 0.582326 3 C -0.346313 4 N -0.400720 5 C -0.447158 6 C -0.313420 7 C -0.320667 8 H 0.170264 9 H 0.139204 10 H 0.150772 11 H 0.146721 12 H 0.171739 13 H 0.169443 14 H 0.156473 15 H 0.155993 16 H 0.207387 17 H 0.147954 18 H 0.148727 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.518726 2 C 0.582326 3 C -0.036846 4 N -0.400720 5 C 0.022074 6 C 0.168490 7 C 0.183401 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.3474 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.5113 Y= 3.5567 Z= -0.1025 Tot= 3.5947 Quadrupole moment (Debye-Ang): XX= -39.4355 YY= -48.7345 ZZ= -43.4475 XY= -0.1210 XZ= 0.7661 YZ= -0.5290 Octapole moment (Debye-Ang**2): XXX= 4.3085 YYY= 10.3113 ZZZ= -0.2411 XYY= 3.2430 XXY= -3.2154 XXZ= -0.6801 XZZ= 0.8327 YZZ= -1.8779 YYZ= 0.1360 XYZ= -0.1495 Hexadecapole moment (Debye-Ang**3): XXXX= -680.0913 YYYY= -361.1377 ZZZZ= -115.9714 XXXY= -0.5759 XXXZ= 3.2108 YYYX= -1.3026 YYYZ= -2.2117 ZZZX= 2.0645 ZZZY= 1.0508 XXYY= -169.3005 XXZZ= -133.2585 YYZZ= -73.7031 XXYZ= -1.8036 YYXZ= 0.9564 ZZXY= 3.6224 N-N= 3.224608127690D+02 E-N=-1.405530314948D+03 KE= 3.240261314863D+02 Exact polarizability: 73.386 3.950 65.528 2.286 -0.166 49.656 Approx polarizability: 89.234 9.220 101.363 3.777 -0.798 69.312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001084253 0.001833176 0.000129704 2 6 0.004589782 -0.005230095 -0.004003249 3 6 -0.002571960 -0.007177559 0.004675887 4 7 0.000700203 0.000223874 0.001391665 5 6 0.001666180 0.001545862 0.000912460 6 6 -0.001579347 0.000752542 0.001423524 7 6 -0.000472603 0.000463477 -0.000350307 8 1 -0.006120057 0.002702293 -0.003216707 9 1 0.005160785 0.001304052 -0.002562090 10 1 -0.000426227 0.001501207 -0.000242779 11 1 -0.000223277 0.001638638 0.002374304 12 1 0.000699781 -0.000370879 -0.001479394 13 1 -0.002768319 0.000945245 0.000616238 14 1 -0.000303378 -0.000180474 0.000039119 15 1 -0.000219409 0.000090371 0.000088813 16 1 0.000197939 0.000005404 0.000083895 17 1 0.000161457 -0.000250157 -0.000061727 18 1 0.000424198 0.000203024 0.000180644 ------------------------------------------------------------------- Cartesian Forces: Max 0.007177559 RMS 0.002262103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011397345 RMS 0.002872447 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00061 0.00062 0.00179 0.00260 0.00519 Eigenvalues --- 0.01260 0.03835 0.04189 0.04609 0.04781 Eigenvalues --- 0.04858 0.06312 0.06349 0.06606 0.06631 Eigenvalues --- 0.07671 0.10834 0.12764 0.12915 0.13431 Eigenvalues --- 0.13733 0.15977 0.16695 0.17202 0.17822 Eigenvalues --- 0.18312 0.18798 0.20444 0.22192 0.23874 Eigenvalues --- 0.27549 0.30477 0.32522 0.32621 0.32640 Eigenvalues --- 0.32989 0.33199 0.33671 0.33947 0.34368 Eigenvalues --- 0.35177 0.35249 0.35530 0.37481 0.37886 Eigenvalues --- 0.45991 0.63609 0.817291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.03358254D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05882163 RMS(Int)= 0.00249676 Iteration 2 RMS(Cart)= 0.00256836 RMS(Int)= 0.00033899 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00033898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32058 -0.00013 0.00000 0.00069 0.00069 2.32127 R2 2.89695 -0.00132 0.00000 -0.00924 -0.00924 2.88771 R3 2.60404 0.00508 0.00000 0.00010 0.00010 2.60415 R4 2.88939 0.00483 0.00000 0.01677 0.01677 2.90616 R5 2.07681 -0.00394 0.00000 -0.01126 -0.01126 2.06555 R6 2.07681 -0.00348 0.00000 -0.00664 -0.00664 2.07017 R7 2.74199 0.00251 0.00000 0.00137 0.00137 2.74337 R8 2.74955 -0.00020 0.00000 0.00102 0.00102 2.75057 R9 2.07114 -0.00053 0.00000 -0.00137 -0.00137 2.06977 R10 2.06547 0.00225 0.00000 0.00577 0.00577 2.07124 R11 2.06547 0.00117 0.00000 0.00299 0.00299 2.06846 R12 2.05791 -0.00223 0.00000 -0.00097 -0.00097 2.05694 R13 2.07681 0.00031 0.00000 0.00067 0.00067 2.07748 R14 2.07681 0.00021 0.00000 0.00044 0.00044 2.07724 R15 2.05791 -0.00005 0.00000 -0.00021 -0.00021 2.05770 R16 2.07681 -0.00030 0.00000 -0.00066 -0.00066 2.07615 R17 2.07681 -0.00035 0.00000 -0.00124 -0.00124 2.07557 A1 2.10661 -0.00673 0.00000 -0.01853 -0.01860 2.08801 A2 2.12232 -0.00422 0.00000 0.00190 0.00182 2.12414 A3 2.05425 0.01096 0.00000 0.01663 0.01656 2.07081 A4 1.95128 0.00068 0.00000 0.00041 -0.00076 1.95052 A5 1.90939 -0.00589 0.00000 -0.07522 -0.07554 1.83385 A6 1.90939 0.00475 0.00000 0.05391 0.05389 1.96328 A7 1.92125 0.00215 0.00000 -0.00903 -0.01048 1.91077 A8 1.92125 -0.00212 0.00000 0.00901 0.00818 1.92942 A9 1.84843 0.00041 0.00000 0.02186 0.02293 1.87136 A10 2.19388 0.01140 0.00000 0.00690 0.00679 2.20066 A11 2.07869 -0.00608 0.00000 -0.00403 -0.00414 2.07455 A12 2.01062 -0.00532 0.00000 -0.00288 -0.00299 2.00763 A13 1.92510 0.00184 0.00000 0.00733 0.00729 1.93239 A14 1.93732 0.00172 0.00000 0.01479 0.01479 1.95210 A15 1.93732 -0.00183 0.00000 -0.01508 -0.01506 1.92226 A16 1.89521 -0.00182 0.00000 -0.01168 -0.01174 1.88347 A17 1.89521 -0.00050 0.00000 -0.00591 -0.00591 1.88930 A18 1.87211 0.00049 0.00000 0.01016 0.01021 1.88233 A19 1.94604 0.00273 0.00000 0.00161 0.00160 1.94765 A20 1.93033 -0.00043 0.00000 0.00264 0.00263 1.93297 A21 1.93033 -0.00063 0.00000 -0.00405 -0.00405 1.92629 A22 1.88785 -0.00048 0.00000 0.00333 0.00332 1.89117 A23 1.88785 -0.00117 0.00000 -0.00318 -0.00318 1.88467 A24 1.87934 -0.00013 0.00000 -0.00039 -0.00039 1.87896 A25 1.89194 -0.00021 0.00000 -0.00111 -0.00111 1.89083 A26 1.93033 0.00013 0.00000 0.00130 0.00130 1.93163 A27 1.93033 -0.00050 0.00000 -0.00361 -0.00361 1.92672 A28 1.91175 0.00012 0.00000 -0.00053 -0.00053 1.91122 A29 1.91175 0.00031 0.00000 0.00336 0.00336 1.91511 A30 1.88774 0.00017 0.00000 0.00066 0.00066 1.88839 D1 1.57080 -0.00056 0.00000 0.00091 0.00121 1.57201 D2 -0.56200 0.00035 0.00000 0.06432 0.06335 -0.49864 D3 -2.57960 0.00050 0.00000 0.05004 0.05086 -2.52874 D4 -1.57080 0.00106 0.00000 0.02313 0.02332 -1.54747 D5 2.57960 0.00197 0.00000 0.08653 0.08546 2.66506 D6 0.56200 0.00212 0.00000 0.07226 0.07297 0.63497 D7 3.14159 0.00223 0.00000 0.05480 0.05490 3.19649 D8 0.00000 0.00168 0.00000 0.02520 0.02525 0.02525 D9 0.00000 0.00060 0.00000 0.03237 0.03231 0.03231 D10 -3.14159 0.00004 0.00000 0.00277 0.00266 -3.13893 D11 3.14159 0.00387 0.00000 0.07994 0.07990 3.22149 D12 1.04022 0.00380 0.00000 0.08007 0.07999 1.12021 D13 -1.04022 0.00325 0.00000 0.06751 0.06747 -0.97274 D14 -1.01561 -0.00167 0.00000 -0.02183 -0.02177 -1.03738 D15 -3.11699 -0.00174 0.00000 -0.02169 -0.02168 -3.13866 D16 1.08577 -0.00228 0.00000 -0.03425 -0.03419 1.05157 D17 1.01561 -0.00116 0.00000 0.00476 0.00478 1.02039 D18 -1.08577 -0.00123 0.00000 0.00490 0.00487 -1.08089 D19 3.11699 -0.00177 0.00000 -0.00766 -0.00764 3.10934 D20 0.00000 0.00036 0.00000 0.01231 0.01227 0.01227 D21 -2.10138 -0.00057 0.00000 0.00523 0.00519 -2.09619 D22 2.10138 0.00027 0.00000 0.00662 0.00658 2.10796 D23 3.14159 0.00090 0.00000 0.04089 0.04093 3.18252 D24 1.04022 -0.00003 0.00000 0.03382 0.03385 1.07406 D25 -1.04022 0.00081 0.00000 0.03520 0.03524 -1.00497 D26 0.00000 0.00031 0.00000 0.02498 0.02492 0.02492 D27 -2.09614 0.00022 0.00000 0.02555 0.02549 -2.07065 D28 2.09614 0.00025 0.00000 0.02623 0.02617 2.12231 D29 3.14159 -0.00019 0.00000 -0.00158 -0.00152 3.14007 D30 1.04545 -0.00027 0.00000 -0.00102 -0.00095 1.04450 D31 -1.04545 -0.00024 0.00000 -0.00034 -0.00028 -1.04573 Item Value Threshold Converged? Maximum Force 0.011397 0.000450 NO RMS Force 0.002872 0.000300 NO Maximum Displacement 0.208080 0.001800 NO RMS Displacement 0.058756 0.001200 NO Predicted change in Energy=-1.422139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.283724 -0.221533 -1.783398 2 6 0 0.271666 -0.243758 -0.555295 3 6 0 1.592372 -0.246487 0.213376 4 7 0 -0.907672 -0.239787 0.157573 5 6 0 2.072142 1.180505 0.527334 6 6 0 -1.032828 -0.199962 1.603347 7 6 0 -2.168389 -0.240569 -0.569877 8 1 0 2.308467 -0.733293 -0.453687 9 1 0 1.542971 -0.845731 1.129101 10 1 0 3.057270 1.161638 1.005656 11 1 0 1.381676 1.704649 1.198051 12 1 0 2.150455 1.763395 -0.395823 13 1 0 -0.059374 -0.159932 2.088719 14 1 0 -1.567591 -1.086681 1.972588 15 1 0 -1.603510 0.686786 1.913681 16 1 0 -1.948718 -0.270212 -1.635965 17 1 0 -2.749390 0.663121 -0.340055 18 1 0 -2.770648 -1.115698 -0.290966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228363 0.000000 3 C 2.387528 1.528112 0.000000 4 N 2.277526 1.378055 2.500676 0.000000 5 C 3.240931 2.538173 1.537874 3.321633 0.000000 6 C 3.633705 2.522570 2.970835 1.451727 3.564314 7 C 2.736029 2.440101 3.841464 1.455539 4.604935 8 H 2.475806 2.097266 1.093044 3.310700 2.163533 9 H 3.233879 2.194488 1.095485 2.704937 2.178940 10 H 4.169478 3.488738 2.180929 4.289989 1.095274 11 H 3.715469 2.846512 2.195656 3.178763 1.096052 12 H 3.057775 2.753895 2.173063 3.697448 1.094583 13 H 3.887776 2.665975 2.500534 2.110761 2.962778 14 H 4.275895 3.237836 3.712967 2.108792 4.525102 15 H 4.249127 3.236980 3.738409 2.103959 3.959310 16 H 2.237835 2.469546 3.994990 2.074002 4.790800 17 H 3.473561 3.161572 4.470410 2.110640 4.926177 18 H 3.515120 3.175819 4.477257 2.106914 5.421695 6 7 8 9 10 6 C 0.000000 7 C 2.452355 0.000000 8 H 3.959809 4.505388 0.000000 9 H 2.697530 4.126371 1.761773 0.000000 10 H 4.352022 5.635247 2.506222 2.517513 0.000000 11 H 3.101877 4.417285 3.087189 2.556405 1.771861 12 H 4.240842 4.764303 2.502352 3.082527 1.774421 13 H 1.088487 3.394493 3.521255 1.989647 3.554299 14 H 1.099355 2.746086 4.586450 3.231892 5.232518 15 H 1.099230 2.710560 4.787966 3.586714 4.772093 16 H 3.367036 1.088888 4.442505 4.490958 5.838517 17 H 2.732820 1.098652 5.248314 4.781152 5.981368 18 H 2.728921 1.098343 5.096089 4.549371 6.390002 11 12 13 14 15 11 H 0.000000 12 H 1.770566 0.000000 13 H 2.519241 3.841286 0.000000 14 H 4.133958 5.249397 1.773998 0.000000 15 H 3.234116 4.537086 1.769725 1.774809 0.000000 16 H 4.798255 4.740963 4.177925 3.719346 3.692560 17 H 4.529487 5.022169 3.716523 3.131577 2.528423 18 H 5.235773 5.702405 3.731943 2.563565 3.077601 16 17 18 16 H 0.000000 17 H 1.786496 0.000000 18 H 1.788696 1.779623 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.100285 -1.821372 -0.047138 2 6 0 -0.168552 -0.607306 -0.221096 3 6 0 -1.503417 0.026299 -0.610717 4 7 0 0.926152 0.211742 -0.048416 5 6 0 -2.318225 0.444214 0.624795 6 6 0 0.938383 1.658727 -0.165011 7 6 0 2.200726 -0.387208 0.319435 8 1 0 -2.040809 -0.754824 -1.154593 9 1 0 -1.381457 0.872849 -1.295236 10 1 0 -3.303472 0.820973 0.329892 11 1 0 -1.814532 1.230503 1.198705 12 1 0 -2.463989 -0.414223 1.288084 13 1 0 -0.049526 2.049909 -0.401264 14 1 0 1.635354 1.980197 -0.952075 15 1 0 1.267585 2.115844 0.778905 16 1 0 2.068098 -1.466445 0.377181 17 1 0 2.541638 -0.006953 1.292174 18 1 0 2.966826 -0.147404 -0.430193 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7480645 2.0652560 1.5000476 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.3117260153 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.141987300 A.U. after 13 cycles Convg = 0.3756D-08 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000108603 0.000051147 -0.000077511 2 6 -0.000046038 -0.000578397 -0.000279528 3 6 0.000076090 -0.000205876 0.000522635 4 7 0.000051213 -0.000050598 0.000143277 5 6 0.000035817 0.000141946 0.000074147 6 6 -0.000349417 0.000157679 0.000141033 7 6 -0.000017746 0.000198498 -0.000038896 8 1 0.000118731 0.000106325 -0.000078655 9 1 0.000510465 0.000024034 -0.000503666 10 1 0.000059210 0.000064053 -0.000100985 11 1 0.000099100 0.000043497 0.000147766 12 1 -0.000009795 0.000031728 -0.000025160 13 1 -0.000398293 0.000097085 0.000063377 14 1 0.000034420 -0.000027235 -0.000001838 15 1 -0.000046789 -0.000039330 0.000001613 16 1 -0.000018253 -0.000038110 0.000006771 17 1 0.000017529 0.000008406 -0.000035300 18 1 -0.000007641 0.000015150 0.000040921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000578397 RMS 0.000182571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001797361 RMS 0.000392782 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.15D+00 RLast= 2.48D-01 DXMaxT set to 4.24D-01 Eigenvalues --- -0.00061 0.00062 0.00179 0.00260 0.00525 Eigenvalues --- 0.01265 0.03924 0.04201 0.04595 0.04777 Eigenvalues --- 0.04858 0.06312 0.06349 0.06606 0.06631 Eigenvalues --- 0.07669 0.10829 0.12764 0.12915 0.13432 Eigenvalues --- 0.13737 0.15984 0.16695 0.17151 0.17820 Eigenvalues --- 0.18308 0.18776 0.20433 0.22217 0.23896 Eigenvalues --- 0.27539 0.30379 0.32522 0.32622 0.32640 Eigenvalues --- 0.32990 0.33198 0.33687 0.33957 0.34369 Eigenvalues --- 0.35199 0.35216 0.35530 0.37479 0.37908 Eigenvalues --- 0.45968 0.59722 0.817301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.09833625D-04. Quartic linear search produced a step of 0.09517. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.06561256 RMS(Int)= 0.00462581 Iteration 2 RMS(Cart)= 0.00498702 RMS(Int)= 0.00014633 Iteration 3 RMS(Cart)= 0.00002895 RMS(Int)= 0.00014458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32127 0.00008 0.00007 -0.00001 0.00006 2.32133 R2 2.88771 0.00080 -0.00088 0.00052 -0.00036 2.88735 R3 2.60415 0.00080 0.00001 -0.00053 -0.00052 2.60363 R4 2.90616 0.00033 0.00160 0.00031 0.00190 2.90806 R5 2.06555 0.00008 -0.00107 0.00020 -0.00087 2.06468 R6 2.07017 -0.00046 -0.00063 -0.00025 -0.00088 2.06928 R7 2.74337 0.00027 0.00013 0.00000 0.00013 2.74350 R8 2.75057 0.00004 0.00010 -0.00022 -0.00012 2.75045 R9 2.06977 0.00001 -0.00013 0.00001 -0.00012 2.06965 R10 2.07124 0.00005 0.00055 0.00012 0.00067 2.07191 R11 2.06846 0.00003 0.00028 -0.00011 0.00017 2.06863 R12 2.05694 -0.00033 -0.00009 0.00017 0.00008 2.05702 R13 2.07748 0.00001 0.00006 0.00178 0.00184 2.07932 R14 2.07724 -0.00001 0.00004 -0.00174 -0.00170 2.07555 R15 2.05770 -0.00001 -0.00002 0.00002 0.00000 2.05770 R16 2.07615 0.00000 -0.00006 -0.00071 -0.00077 2.07538 R17 2.07557 0.00000 -0.00012 0.00078 0.00066 2.07623 A1 2.08801 -0.00077 -0.00177 -0.00020 -0.00198 2.08603 A2 2.12414 -0.00103 0.00017 0.00043 0.00059 2.12473 A3 2.07081 0.00180 0.00158 -0.00029 0.00127 2.07208 A4 1.95052 0.00011 -0.00007 -0.00145 -0.00165 1.94887 A5 1.83385 -0.00018 -0.00719 0.00047 -0.00677 1.82708 A6 1.96328 0.00032 0.00513 0.00045 0.00558 1.96886 A7 1.91077 -0.00007 -0.00100 -0.00129 -0.00244 1.90833 A8 1.92942 -0.00012 0.00078 0.00159 0.00229 1.93171 A9 1.87136 -0.00009 0.00218 0.00015 0.00245 1.87381 A10 2.20066 0.00168 0.00065 -0.00064 -0.00070 2.19997 A11 2.07455 -0.00083 -0.00039 0.00099 -0.00012 2.07443 A12 2.00763 -0.00085 -0.00028 0.00141 0.00042 2.00805 A13 1.93239 0.00003 0.00069 0.00034 0.00103 1.93343 A14 1.95210 0.00013 0.00141 -0.00018 0.00122 1.95332 A15 1.92226 -0.00001 -0.00143 -0.00072 -0.00215 1.92010 A16 1.88347 -0.00008 -0.00112 0.00068 -0.00044 1.88302 A17 1.88930 -0.00006 -0.00056 0.00046 -0.00010 1.88920 A18 1.88233 -0.00001 0.00097 -0.00055 0.00042 1.88275 A19 1.94765 0.00036 0.00015 -0.00088 -0.00080 1.94685 A20 1.93297 -0.00008 0.00025 0.01274 0.01297 1.94594 A21 1.92629 -0.00006 -0.00039 -0.01227 -0.01267 1.91362 A22 1.89117 -0.00009 0.00032 0.00625 0.00650 1.89767 A23 1.88467 -0.00014 -0.00030 -0.00614 -0.00651 1.87815 A24 1.87896 -0.00001 -0.00004 0.00018 0.00018 1.87914 A25 1.89083 0.00003 -0.00011 0.00000 -0.00011 1.89072 A26 1.93163 0.00000 0.00012 -0.00195 -0.00182 1.92981 A27 1.92672 -0.00002 -0.00034 0.00189 0.00155 1.92827 A28 1.91122 -0.00001 -0.00005 0.00161 0.00156 1.91278 A29 1.91511 0.00000 0.00032 -0.00157 -0.00125 1.91386 A30 1.88839 0.00000 0.00006 0.00001 0.00007 1.88847 D1 1.57201 -0.00002 0.00012 -0.02563 -0.02548 1.54652 D2 -0.49864 0.00011 0.00603 -0.02361 -0.01768 -0.51632 D3 -2.52874 0.00015 0.00484 -0.02429 -0.01937 -2.54810 D4 -1.54747 0.00018 0.00222 -0.02250 -0.02026 -1.56773 D5 2.66506 0.00032 0.00813 -0.02047 -0.01245 2.65261 D6 0.63497 0.00036 0.00694 -0.02116 -0.01414 0.62083 D7 -3.08669 0.00023 0.00523 -0.03774 -0.03249 -3.11918 D8 0.02525 0.00010 0.00240 0.03825 0.04065 0.06590 D9 0.03231 0.00002 0.00308 -0.04096 -0.03787 -0.00556 D10 -3.13893 -0.00011 0.00025 0.03504 0.03527 -3.10366 D11 -3.06169 0.00029 0.00760 0.00204 0.00963 -3.05206 D12 1.12021 0.00029 0.00761 0.00106 0.00866 1.12887 D13 -0.97274 0.00022 0.00642 0.00236 0.00878 -0.96396 D14 -1.03738 0.00009 -0.00207 0.00096 -0.00110 -1.03848 D15 -3.13866 0.00009 -0.00206 -0.00002 -0.00208 -3.14074 D16 1.05157 0.00003 -0.00325 0.00129 -0.00196 1.04962 D17 1.02039 -0.00013 0.00046 0.00131 0.00176 1.02216 D18 -1.08089 -0.00013 0.00046 0.00033 0.00079 -1.08010 D19 3.10934 -0.00019 -0.00073 0.00164 0.00091 3.11026 D20 0.01227 0.00002 0.00117 0.20739 0.20855 0.22082 D21 -2.09619 -0.00006 0.00049 0.19130 0.19174 -1.90444 D22 2.10796 0.00005 0.00063 0.19083 0.19149 2.29945 D23 -3.10066 0.00014 0.00390 0.13394 0.13784 -2.96282 D24 1.07406 0.00007 0.00322 0.11785 0.12104 1.19510 D25 -1.00497 0.00017 0.00335 0.11738 0.12079 -0.88419 D26 0.02492 0.00007 0.00237 -0.05194 -0.04958 -0.02467 D27 -2.07065 0.00007 0.00243 -0.05275 -0.05033 -2.12099 D28 2.12231 0.00008 0.00249 -0.05273 -0.05025 2.07206 D29 3.14007 0.00000 -0.00015 0.01580 0.01567 3.15574 D30 1.04450 0.00000 -0.00009 0.01500 0.01492 1.05942 D31 -1.04573 0.00001 -0.00003 0.01502 0.01501 -1.03072 Item Value Threshold Converged? Maximum Force 0.001797 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.291157 0.001800 NO RMS Displacement 0.066278 0.001200 NO Predicted change in Energy=-4.266151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.284293 -0.196567 -1.780806 2 6 0 0.265322 -0.223686 -0.552859 3 6 0 1.583073 -0.248841 0.220086 4 7 0 -0.916791 -0.199154 0.154450 5 6 0 2.099246 1.171765 0.509221 6 6 0 -1.047443 -0.201050 1.600354 7 6 0 -2.174276 -0.223494 -0.578043 8 1 0 2.283941 -0.760288 -0.443952 9 1 0 1.522212 -0.833627 1.143875 10 1 0 3.086436 1.137646 0.982277 11 1 0 1.425710 1.724334 1.174897 12 1 0 2.186111 1.736129 -0.424727 13 1 0 -0.094756 -0.002567 2.088090 14 1 0 -1.439585 -1.160966 1.968469 15 1 0 -1.748914 0.585838 1.908704 16 1 0 -1.949801 -0.234271 -1.643489 17 1 0 -2.777991 0.661914 -0.337790 18 1 0 -2.755851 -1.117410 -0.313824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228392 0.000000 3 C 2.386028 1.527922 0.000000 4 N 2.277680 1.377781 2.501219 0.000000 5 C 3.226548 2.537435 1.538882 3.331931 0.000000 6 C 3.633977 2.521942 2.971034 1.451796 3.602339 7 C 2.737138 2.439728 3.841266 1.455475 4.625136 8 H 2.470536 2.091560 1.092583 3.304185 2.162286 9 H 3.239143 2.197887 1.095018 2.707444 2.181135 10 H 4.155328 3.488345 2.182517 4.300948 1.095212 11 H 3.705250 2.850689 2.197692 3.198191 1.096407 12 H 3.031695 2.747130 2.172451 3.702535 1.094674 13 H 3.892257 2.674540 2.522935 2.110296 2.947122 14 H 4.237793 3.184698 3.609056 2.118741 4.482674 15 H 4.284691 3.282037 3.827566 2.094289 4.136448 16 H 2.238628 2.469080 3.994287 2.073869 4.796446 17 H 3.492402 3.176838 4.489943 2.108982 4.976427 18 H 3.498923 3.159646 4.457099 2.108226 5.430442 6 7 8 9 10 6 C 0.000000 7 C 2.452687 0.000000 8 H 3.948424 4.492418 0.000000 9 H 2.685452 4.123262 1.762612 0.000000 10 H 4.388972 5.653529 2.506048 2.521671 0.000000 11 H 3.163005 4.452722 3.087163 2.559968 1.771812 12 H 4.278959 4.782949 2.498407 3.083005 1.774381 13 H 1.088528 3.388432 3.555780 2.048607 3.555684 14 H 1.100329 2.811290 4.454769 3.091820 5.171176 15 H 1.098332 2.649502 4.859111 3.646931 4.954126 16 H 3.367176 1.088890 4.431722 4.492605 5.842986 17 H 2.737865 1.098245 5.259000 4.787872 6.029959 18 H 2.724418 1.098693 5.054104 4.528492 6.395113 11 12 13 14 15 11 H 0.000000 12 H 1.771200 0.000000 13 H 2.475464 3.813092 0.000000 14 H 4.143022 5.221707 1.778978 0.000000 15 H 3.451504 4.717255 1.764833 1.774987 0.000000 16 H 4.813888 4.740636 4.173675 3.763686 3.651166 17 H 4.592174 5.079745 3.677795 3.230024 2.472150 18 H 5.270413 5.707711 3.754130 2.635017 2.975669 16 17 18 16 H 0.000000 17 H 1.787148 0.000000 18 H 1.788200 1.779623 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.118704 -1.812492 -0.057229 2 6 0 -0.172071 -0.595919 -0.218628 3 6 0 -1.497179 0.053611 -0.614538 4 7 0 0.927367 0.210427 -0.020328 5 6 0 -2.335021 0.432678 0.619353 6 6 0 0.963166 1.655246 -0.157907 7 6 0 2.202352 -0.409009 0.310006 8 1 0 -2.022472 -0.715063 -1.186328 9 1 0 -1.365894 0.918380 -1.273327 10 1 0 -3.317586 0.812700 0.319958 11 1 0 -1.845604 1.204576 1.224954 12 1 0 -2.486390 -0.446395 1.253884 13 1 0 -0.038749 2.075286 -0.225928 14 1 0 1.535739 1.961587 -1.046186 15 1 0 1.450055 2.097901 0.721484 16 1 0 2.053999 -1.485965 0.371956 17 1 0 2.576462 -0.032847 1.271612 18 1 0 2.951017 -0.182859 -0.461669 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7732568 2.0510825 1.4948044 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.1755912555 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.141973952 A.U. after 11 cycles Convg = 0.9685D-08 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000227971 -0.000104788 -0.000149451 2 6 -0.000385073 -0.000316133 0.000113415 3 6 0.000126040 0.000562111 0.000156109 4 7 -0.000266159 -0.000116416 -0.000200553 5 6 -0.000107617 0.000019488 0.000059545 6 6 -0.000201587 0.000547599 0.000227463 7 6 -0.000088629 0.000121450 -0.000161488 8 1 0.000731910 -0.000163039 0.000157019 9 1 0.000072548 -0.000014328 -0.000220141 10 1 0.000084331 -0.000066607 -0.000069613 11 1 0.000121681 -0.000100957 -0.000022266 12 1 -0.000070993 0.000049958 0.000102295 13 1 0.000029823 -0.000306192 0.000154141 14 1 0.000217062 0.000069578 0.000009474 15 1 0.000045528 -0.000203065 -0.000031098 16 1 -0.000047264 -0.000016009 -0.000007813 17 1 -0.000000655 0.000026560 -0.000072379 18 1 -0.000032975 0.000010788 -0.000044660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731910 RMS 0.000202339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000908689 RMS 0.000193636 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 Trust test=-3.13D-01 RLast= 4.26D-01 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.64266. Iteration 1 RMS(Cart)= 0.04263963 RMS(Int)= 0.00192120 Iteration 2 RMS(Cart)= 0.00204450 RMS(Int)= 0.00003185 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00003167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32133 0.00014 -0.00004 0.00000 -0.00004 2.32129 R2 2.88735 0.00091 0.00023 0.00000 0.00023 2.88758 R3 2.60363 0.00024 0.00033 0.00000 0.00033 2.60396 R4 2.90806 -0.00008 -0.00122 0.00000 -0.00122 2.90684 R5 2.06468 0.00045 0.00056 0.00000 0.00056 2.06524 R6 2.06928 -0.00018 0.00057 0.00000 0.00057 2.06985 R7 2.74350 0.00035 -0.00008 0.00000 -0.00008 2.74341 R8 2.75045 0.00029 0.00008 0.00000 0.00008 2.75053 R9 2.06965 0.00005 0.00008 0.00000 0.00008 2.06973 R10 2.07191 -0.00014 -0.00043 0.00000 -0.00043 2.07148 R11 2.06863 -0.00007 -0.00011 0.00000 -0.00011 2.06852 R12 2.05702 0.00004 -0.00005 0.00000 -0.00005 2.05697 R13 2.07932 -0.00013 -0.00118 0.00000 -0.00118 2.07814 R14 2.07555 -0.00018 0.00109 0.00000 0.00109 2.07664 R15 2.05770 0.00000 0.00000 0.00000 0.00000 2.05770 R16 2.07538 0.00001 0.00049 0.00000 0.00049 2.07588 R17 2.07623 -0.00001 -0.00043 0.00000 -0.00043 2.07580 A1 2.08603 0.00004 0.00127 0.00000 0.00127 2.08731 A2 2.12473 -0.00049 -0.00038 0.00000 -0.00038 2.12436 A3 2.07208 0.00045 -0.00082 0.00000 -0.00082 2.07127 A4 1.94887 0.00015 0.00106 0.00000 0.00106 1.94993 A5 1.82708 0.00034 0.00435 0.00000 0.00435 1.83143 A6 1.96886 -0.00009 -0.00359 0.00000 -0.00359 1.96527 A7 1.90833 -0.00025 0.00157 0.00000 0.00158 1.90990 A8 1.93171 -0.00004 -0.00147 0.00000 -0.00147 1.93024 A9 1.87381 -0.00010 -0.00157 0.00000 -0.00157 1.87223 A10 2.19997 -0.00002 0.00045 0.00000 0.00061 2.20058 A11 2.07443 -0.00021 0.00008 0.00000 0.00024 2.07467 A12 2.00805 0.00023 -0.00027 0.00000 -0.00011 2.00794 A13 1.93343 -0.00013 -0.00066 0.00000 -0.00066 1.93276 A14 1.95332 -0.00001 -0.00079 0.00000 -0.00079 1.95254 A15 1.92010 0.00012 0.00138 0.00000 0.00138 1.92149 A16 1.88302 0.00005 0.00029 0.00000 0.00029 1.88331 A17 1.88920 0.00000 0.00006 0.00000 0.00006 1.88926 A18 1.88275 -0.00004 -0.00027 0.00000 -0.00027 1.88248 A19 1.94685 0.00019 0.00051 0.00000 0.00053 1.94738 A20 1.94594 -0.00007 -0.00834 0.00000 -0.00833 1.93760 A21 1.91362 0.00009 0.00814 0.00000 0.00815 1.92176 A22 1.89767 -0.00026 -0.00418 0.00000 -0.00416 1.89351 A23 1.87815 0.00006 0.00419 0.00000 0.00420 1.88236 A24 1.87914 -0.00001 -0.00012 0.00000 -0.00012 1.87901 A25 1.89072 0.00004 0.00007 0.00000 0.00007 1.89079 A26 1.92981 0.00002 0.00117 0.00000 0.00117 1.93098 A27 1.92827 0.00008 -0.00099 0.00000 -0.00099 1.92727 A28 1.91278 -0.00006 -0.00100 0.00000 -0.00100 1.91177 A29 1.91386 -0.00006 0.00080 0.00000 0.00080 1.91466 A30 1.88847 -0.00002 -0.00005 0.00000 -0.00005 1.88842 D1 1.54652 0.00003 0.01638 0.00000 0.01638 1.56290 D2 -0.51632 0.00005 0.01136 0.00000 0.01136 -0.50496 D3 -2.54810 0.00002 0.01245 0.00000 0.01244 -2.53566 D4 -1.56773 0.00018 0.01302 0.00000 0.01302 -1.55472 D5 2.65261 0.00020 0.00800 0.00000 0.00801 2.66061 D6 0.62083 0.00017 0.00909 0.00000 0.00909 0.62991 D7 -3.11918 -0.00002 0.02088 0.00000 0.02088 -3.09831 D8 0.06590 -0.00010 -0.02612 0.00000 -0.02612 0.03978 D9 -0.00556 -0.00017 0.02434 0.00000 0.02434 0.01878 D10 -3.10366 -0.00025 -0.02267 0.00000 -0.02266 -3.12632 D11 -3.05206 -0.00008 -0.00619 0.00000 -0.00619 -3.05825 D12 1.12887 -0.00005 -0.00557 0.00000 -0.00556 1.12330 D13 -0.96396 -0.00008 -0.00564 0.00000 -0.00564 -0.96960 D14 -1.03848 0.00027 0.00071 0.00000 0.00071 -1.03777 D15 -3.14074 0.00029 0.00133 0.00000 0.00133 -3.13941 D16 1.04962 0.00026 0.00126 0.00000 0.00126 1.05087 D17 1.02216 -0.00004 -0.00113 0.00000 -0.00113 1.02102 D18 -1.08010 -0.00001 -0.00051 0.00000 -0.00051 -1.08061 D19 3.11026 -0.00004 -0.00059 0.00000 -0.00059 3.10967 D20 0.22082 -0.00021 -0.13402 0.00000 -0.13402 0.08680 D21 -1.90444 0.00004 -0.12322 0.00000 -0.12321 -2.02766 D22 2.29945 0.00004 -0.12306 0.00000 -0.12307 2.17638 D23 -2.96282 -0.00014 -0.08859 0.00000 -0.08859 -3.05141 D24 1.19510 0.00011 -0.07779 0.00000 -0.07778 1.11733 D25 -0.88419 0.00010 -0.07762 0.00000 -0.07764 -0.96182 D26 -0.02467 0.00004 0.03187 0.00000 0.03187 0.00720 D27 -2.12099 0.00008 0.03235 0.00000 0.03235 -2.08864 D28 2.07206 0.00004 0.03229 0.00000 0.03230 2.10435 D29 -3.12745 -0.00002 -0.01007 0.00000 -0.01007 -3.13752 D30 1.05942 0.00002 -0.00959 0.00000 -0.00959 1.04983 D31 -1.03072 -0.00002 -0.00964 0.00000 -0.00965 -1.04037 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.186554 0.001800 NO RMS Displacement 0.042633 0.001200 NO Predicted change in Energy=-4.102711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.284109 -0.218038 -1.788727 2 6 0 0.269530 -0.242006 -0.560674 3 6 0 1.589182 -0.252793 0.209599 4 7 0 -0.910884 -0.230634 0.150142 5 6 0 2.081989 1.172068 0.514681 6 6 0 -1.038048 -0.205694 1.596098 7 6 0 -2.170482 -0.239793 -0.579142 8 1 0 2.299943 -0.748497 -0.456344 9 1 0 1.535549 -0.846879 1.128243 10 1 0 3.067853 1.147770 0.991188 11 1 0 1.397442 1.706470 1.183574 12 1 0 2.163518 1.748339 -0.412384 13 1 0 -0.068640 -0.108756 2.081574 14 1 0 -1.522967 -1.121091 1.965217 15 1 0 -1.656969 0.647728 1.906273 16 1 0 -1.948986 -0.262718 -1.645019 17 1 0 -2.759619 0.657473 -0.345587 18 1 0 -2.765468 -1.121689 -0.305494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228374 0.000000 3 C 2.386993 1.528044 0.000000 4 N 2.277582 1.377957 2.500871 0.000000 5 C 3.235809 2.537913 1.538234 3.325320 0.000000 6 C 3.633909 2.522448 2.971015 1.451752 3.578034 7 C 2.736528 2.440083 3.841530 1.455516 4.612300 8 H 2.473908 2.095232 1.092879 3.308386 2.163091 9 H 3.235779 2.195704 1.095318 2.705822 2.179726 10 H 4.164444 3.488605 2.181496 4.293915 1.095252 11 H 3.711848 2.848007 2.196384 3.185706 1.096179 12 H 3.048464 2.751482 2.172845 3.699286 1.094616 13 H 3.887879 2.667131 2.504677 2.110606 2.953112 14 H 4.262995 3.219621 3.677173 2.112358 4.512022 15 H 4.262671 3.254052 3.771888 2.100515 4.023838 16 H 2.238160 2.469422 3.994789 2.073954 4.792878 17 H 3.480438 3.167186 4.477598 2.110048 4.944293 18 H 3.509485 3.170200 4.470266 2.107383 5.425113 6 7 8 9 10 6 C 0.000000 7 C 2.452599 0.000000 8 H 3.955924 4.500951 0.000000 9 H 2.693215 4.125335 1.762071 0.000000 10 H 4.365341 5.641934 2.506165 2.519001 0.000000 11 H 3.123805 4.430033 3.087183 2.557680 1.771844 12 H 4.254676 4.771167 2.500946 3.082699 1.774407 13 H 1.088501 3.393276 3.529941 2.006760 3.550407 14 H 1.099703 2.769427 4.540641 3.182803 5.212686 15 H 1.098909 2.688620 4.815450 3.609897 4.838530 16 H 3.367179 1.088889 4.438730 4.491571 5.840183 17 H 2.734776 1.098506 5.252445 4.783693 5.998899 18 H 2.727467 1.098468 5.081379 4.542011 6.392140 11 12 13 14 15 11 H 0.000000 12 H 1.770793 0.000000 13 H 2.500169 3.827683 0.000000 14 H 4.139427 5.241830 1.775789 0.000000 15 H 3.312500 4.602568 1.767990 1.774867 0.000000 16 H 4.803875 4.740931 4.176948 3.735250 3.677752 17 H 4.551910 5.042987 3.703995 3.167398 2.507350 18 H 5.248393 5.704681 3.741257 2.588423 3.041631 16 17 18 16 H 0.000000 17 H 1.786729 0.000000 18 H 1.788519 1.779623 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.106938 -1.818245 -0.050789 2 6 0 -0.169848 -0.603247 -0.220269 3 6 0 -1.501233 0.036077 -0.612187 4 7 0 0.926608 0.211289 -0.038388 5 6 0 -2.324241 0.440092 0.622962 6 6 0 0.947323 1.657579 -0.162479 7 6 0 2.201426 -0.395076 0.316133 8 1 0 -2.034383 -0.740646 -1.166117 9 1 0 -1.375878 0.889238 -1.287556 10 1 0 -3.308532 0.818049 0.326490 11 1 0 -1.825550 1.221313 1.208290 12 1 0 -2.472084 -0.425840 1.276023 13 1 0 -0.049129 2.058501 -0.339060 14 1 0 1.601612 1.973257 -0.988070 15 1 0 1.333879 2.110525 0.761110 16 1 0 2.063067 -1.473514 0.375354 17 1 0 2.554233 -0.016227 1.285007 18 1 0 2.961452 -0.160267 -0.441400 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7569013 2.0600824 1.4981138 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2607276845 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.141991930 A.U. after 12 cycles Convg = 0.4063D-08 -V/T = 2.0096 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000154196 -0.000003494 -0.000099780 2 6 -0.000191031 -0.000495551 -0.000138877 3 6 0.000101881 0.000074350 0.000399668 4 7 -0.000006277 -0.000041421 0.000043341 5 6 -0.000007156 0.000103004 0.000066488 6 6 -0.000298763 0.000283792 0.000124707 7 6 -0.000020535 0.000163822 -0.000045331 8 1 0.000336035 0.000014826 0.000005298 9 1 0.000380171 0.000000555 -0.000431238 10 1 0.000071004 0.000017577 -0.000092270 11 1 0.000112365 0.000000343 0.000083382 12 1 -0.000033587 0.000037001 0.000022072 13 1 -0.000319475 -0.000059459 0.000071810 14 1 0.000084966 -0.000012140 0.000007311 15 1 -0.000023501 -0.000078461 0.000004337 16 1 -0.000021361 -0.000031553 0.000001831 17 1 0.000007606 0.000015662 -0.000041603 18 1 -0.000018146 0.000011149 0.000018855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495551 RMS 0.000158313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001453156 RMS 0.000317107 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 4 Eigenvalues --- 0.00022 0.00079 0.00183 0.00260 0.00568 Eigenvalues --- 0.01305 0.04035 0.04204 0.04588 0.04789 Eigenvalues --- 0.04858 0.06344 0.06426 0.06615 0.06632 Eigenvalues --- 0.07673 0.10985 0.12765 0.12917 0.13449 Eigenvalues --- 0.13759 0.16018 0.16727 0.17192 0.17820 Eigenvalues --- 0.18310 0.18785 0.20444 0.22228 0.23974 Eigenvalues --- 0.27600 0.30410 0.32522 0.32640 0.32685 Eigenvalues --- 0.33010 0.33236 0.33702 0.33986 0.34373 Eigenvalues --- 0.35202 0.35237 0.35535 0.37579 0.37917 Eigenvalues --- 0.45955 0.59218 0.817311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.26243222D-05. Quartic linear search produced a step of -0.10839. Iteration 1 RMS(Cart)= 0.04209544 RMS(Int)= 0.00067279 Iteration 2 RMS(Cart)= 0.00106043 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32129 0.00010 0.00000 -0.00018 -0.00018 2.32111 R2 2.88758 0.00086 0.00001 0.00238 0.00239 2.88998 R3 2.60396 0.00063 0.00002 0.00066 0.00068 2.60464 R4 2.90684 0.00019 -0.00007 0.00052 0.00045 2.90729 R5 2.06524 0.00021 0.00003 0.00013 0.00016 2.06540 R6 2.06985 -0.00038 0.00003 0.00080 0.00083 2.07068 R7 2.74341 0.00026 -0.00001 -0.00017 -0.00017 2.74324 R8 2.75053 0.00008 0.00000 0.00014 0.00014 2.75067 R9 2.06973 0.00003 0.00000 0.00014 0.00015 2.06987 R10 2.07148 -0.00002 -0.00003 -0.00052 -0.00055 2.07093 R11 2.06852 -0.00001 -0.00001 0.00034 0.00033 2.06885 R12 2.05697 -0.00026 0.00000 -0.00020 -0.00020 2.05677 R13 2.07814 -0.00003 -0.00007 0.00002 -0.00005 2.07809 R14 2.07664 -0.00005 0.00007 -0.00006 0.00000 2.07664 R15 2.05770 -0.00001 0.00000 -0.00005 -0.00005 2.05765 R16 2.07588 0.00001 0.00003 -0.00003 0.00000 2.07588 R17 2.07580 0.00000 -0.00003 0.00012 0.00010 2.07590 A1 2.08731 -0.00055 0.00008 0.00235 0.00241 2.08972 A2 2.12436 -0.00091 -0.00002 -0.00106 -0.00110 2.12326 A3 2.07127 0.00145 -0.00005 -0.00148 -0.00155 2.06972 A4 1.94993 0.00013 0.00006 0.00666 0.00672 1.95666 A5 1.83143 0.00000 0.00026 -0.00051 -0.00025 1.83118 A6 1.96527 0.00018 -0.00022 -0.00416 -0.00438 1.96089 A7 1.90990 -0.00014 0.00009 -0.00147 -0.00137 1.90853 A8 1.93024 -0.00008 -0.00009 0.00084 0.00075 1.93100 A9 1.87223 -0.00010 -0.00009 -0.00179 -0.00189 1.87035 A10 2.20058 0.00126 0.00001 0.00092 0.00091 2.20148 A11 2.07467 -0.00066 -0.00001 -0.00030 -0.00033 2.07433 A12 2.00794 -0.00060 -0.00003 -0.00057 -0.00062 2.00731 A13 1.93276 -0.00003 -0.00004 -0.00175 -0.00179 1.93097 A14 1.95254 0.00010 -0.00005 0.00390 0.00385 1.95638 A15 1.92149 0.00003 0.00008 0.00056 0.00064 1.92213 A16 1.88331 -0.00004 0.00002 -0.00049 -0.00047 1.88284 A17 1.88926 -0.00004 0.00000 -0.00231 -0.00230 1.88696 A18 1.88248 -0.00003 -0.00002 -0.00008 -0.00010 1.88237 A19 1.94738 0.00031 0.00003 0.00012 0.00015 1.94753 A20 1.93760 -0.00007 -0.00050 -0.00194 -0.00244 1.93516 A21 1.92176 0.00000 0.00049 0.00219 0.00268 1.92444 A22 1.89351 -0.00015 -0.00025 -0.00198 -0.00224 1.89127 A23 1.88236 -0.00008 0.00025 0.00161 0.00186 1.88421 A24 1.87901 -0.00001 -0.00001 0.00004 0.00003 1.87905 A25 1.89079 0.00002 0.00000 0.00026 0.00026 1.89105 A26 1.93098 0.00001 0.00007 -0.00098 -0.00091 1.93008 A27 1.92727 0.00001 -0.00006 0.00102 0.00096 1.92823 A28 1.91177 -0.00002 -0.00006 0.00074 0.00068 1.91246 A29 1.91466 -0.00001 0.00005 -0.00092 -0.00087 1.91379 A30 1.88842 -0.00001 0.00000 -0.00013 -0.00013 1.88829 D1 1.56290 -0.00002 0.00099 0.07040 0.07138 1.63428 D2 -0.50496 0.00008 0.00068 0.06899 0.06967 -0.43529 D3 -2.53566 0.00011 0.00075 0.07353 0.07427 -2.46139 D4 -1.55472 0.00017 0.00078 0.07969 0.08048 -1.47424 D5 2.66061 0.00027 0.00048 0.07828 0.07877 2.73938 D6 0.62991 0.00030 0.00055 0.08282 0.08336 0.71327 D7 -3.09831 0.00012 0.00126 -0.03299 -0.03174 -3.13004 D8 0.03978 0.00003 -0.00157 -0.01472 -0.01630 0.02348 D9 0.01878 -0.00007 0.00147 -0.04244 -0.04097 -0.02219 D10 -3.12632 -0.00016 -0.00137 -0.02417 -0.02553 -3.15185 D11 -3.05825 0.00017 -0.00037 0.01913 0.01876 -3.03950 D12 1.12330 0.00017 -0.00034 0.01832 0.01799 1.14129 D13 -0.96960 0.00012 -0.00034 0.01550 0.01517 -0.95444 D14 -1.03777 0.00015 0.00004 0.02150 0.02154 -1.01623 D15 -3.13941 0.00016 0.00008 0.02069 0.02077 -3.11863 D16 1.05087 0.00011 0.00008 0.01787 0.01795 1.06882 D17 1.02102 -0.00010 -0.00007 0.01891 0.01884 1.03986 D18 -1.08061 -0.00010 -0.00003 0.01810 0.01807 -1.06254 D19 3.10967 -0.00015 -0.00004 0.01529 0.01525 3.12492 D20 0.08680 -0.00005 -0.00808 -0.00277 -0.01084 0.07595 D21 -2.02766 -0.00002 -0.00743 0.00103 -0.00640 -2.03406 D22 2.17638 0.00004 -0.00742 0.00079 -0.00662 2.16976 D23 -3.05141 0.00004 -0.00534 -0.02042 -0.02576 -3.07717 D24 1.11733 0.00007 -0.00469 -0.01663 -0.02132 1.09600 D25 -0.96182 0.00013 -0.00468 -0.01686 -0.02154 -0.98336 D26 0.00720 0.00007 0.00192 -0.00738 -0.00546 0.00175 D27 -2.08864 0.00008 0.00195 -0.00787 -0.00591 -2.09455 D28 2.10435 0.00007 0.00195 -0.00774 -0.00579 2.09857 D29 -3.13752 -0.00001 -0.00061 0.00892 0.00830 -3.12922 D30 1.04983 0.00000 -0.00058 0.00843 0.00785 1.05767 D31 -1.04037 -0.00001 -0.00058 0.00856 0.00797 -1.03239 Item Value Threshold Converged? Maximum Force 0.001453 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.152529 0.001800 NO RMS Displacement 0.042064 0.001200 NO Predicted change in Energy=-3.956792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.281280 -0.293933 -1.797864 2 6 0 0.274127 -0.272515 -0.569793 3 6 0 1.597663 -0.254946 0.196191 4 7 0 -0.902774 -0.223724 0.145940 5 6 0 2.048953 1.175188 0.539626 6 6 0 -1.024211 -0.181460 1.591894 7 6 0 -2.165650 -0.227064 -0.577858 8 1 0 2.322369 -0.709926 -0.483785 9 1 0 1.565575 -0.876808 1.097825 10 1 0 3.045436 1.166841 0.994267 11 1 0 1.363857 1.666654 1.239680 12 1 0 2.094415 1.784330 -0.368913 13 1 0 -0.050494 -0.115838 2.073735 14 1 0 -1.537316 -1.078249 1.968438 15 1 0 -1.613805 0.693607 1.898878 16 1 0 -1.949532 -0.272730 -1.644078 17 1 0 -2.739634 0.683221 -0.357319 18 1 0 -2.773289 -1.094635 -0.286580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228279 0.000000 3 C 2.389695 1.529309 0.000000 4 N 2.277123 1.378314 2.501137 0.000000 5 C 3.278238 2.544929 1.538471 3.290082 0.000000 6 C 3.634201 2.523264 2.971129 1.451659 3.520242 7 C 2.735023 2.440214 3.842194 1.455593 4.580170 8 H 2.462905 2.096192 1.092965 3.321821 2.162355 9 H 3.220897 2.194073 1.095758 2.724950 2.180809 10 H 4.191708 3.492590 2.180471 4.271030 1.095329 11 H 3.773930 2.867417 2.199109 3.147604 1.095889 12 H 3.106209 2.753981 2.173650 3.644242 1.094790 13 H 3.889868 2.667989 2.502188 2.110549 2.903087 14 H 4.255288 3.220738 3.694155 2.110534 4.469990 15 H 4.269952 3.254538 3.756650 2.102345 3.936405 16 H 2.236207 2.469564 3.996185 2.074191 4.780472 17 H 3.486534 3.168806 4.471988 2.109472 4.896642 18 H 3.500785 3.169043 4.476982 2.108171 5.393397 6 7 8 9 10 6 C 0.000000 7 C 2.452098 0.000000 8 H 3.973325 4.514899 0.000000 9 H 2.726648 4.141512 1.761271 0.000000 10 H 4.328638 5.618716 2.495940 2.525315 0.000000 11 H 3.040140 4.398526 3.088237 2.555389 1.771370 12 H 4.175515 4.715667 2.507284 3.084258 1.773131 13 H 1.088395 3.393700 3.538973 2.035475 3.520696 14 H 1.099679 2.757343 4.587617 3.229006 5.195292 15 H 1.098910 2.699331 4.810452 3.635430 4.769780 16 H 3.366906 1.088860 4.448208 4.498768 5.829488 17 H 2.736746 1.098506 5.251735 4.804785 5.960512 18 H 2.724302 1.098520 5.113963 4.559580 6.372786 11 12 13 14 15 11 H 0.000000 12 H 1.770631 0.000000 13 H 2.423492 3.765342 0.000000 14 H 4.059851 5.181413 1.774250 0.000000 15 H 3.201223 4.481456 1.769101 1.774870 0.000000 16 H 4.801647 4.712859 4.177690 3.724118 3.687690 17 H 4.511782 4.957883 3.712141 3.155549 2.521512 18 H 5.202899 5.655949 3.733998 2.571576 3.052612 16 17 18 16 H 0.000000 17 H 1.787136 0.000000 18 H 1.787989 1.779581 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.065414 -1.836954 -0.051187 2 6 0 -0.161684 -0.624251 -0.220759 3 6 0 -1.512673 -0.016386 -0.600386 4 7 0 0.913270 0.219091 -0.039106 5 6 0 -2.298303 0.463963 0.632068 6 6 0 0.905891 1.661937 -0.198655 7 6 0 2.198772 -0.352134 0.334975 8 1 0 -2.060427 -0.828548 -1.085084 9 1 0 -1.414744 0.790971 -1.334736 10 1 0 -3.300848 0.798541 0.344481 11 1 0 -1.798791 1.296366 1.140562 12 1 0 -2.405826 -0.353410 1.352418 13 1 0 -0.093257 2.035828 -0.414322 14 1 0 1.574625 1.969276 -1.015743 15 1 0 1.258378 2.148393 0.721517 16 1 0 2.084504 -1.432229 0.412136 17 1 0 2.535151 0.052217 1.299374 18 1 0 2.959637 -0.114182 -0.420810 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7061296 2.0835652 1.5055409 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.3904613684 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.142018054 A.U. after 12 cycles Convg = 0.3184D-08 -V/T = 2.0097 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000037577 0.000018686 -0.000020983 2 6 -0.000027631 0.000217469 0.000170412 3 6 0.000073720 -0.000258380 0.000035511 4 7 -0.000024131 -0.000154423 -0.000080312 5 6 0.000023027 -0.000080333 -0.000119275 6 6 -0.000069661 0.000079064 0.000078664 7 6 -0.000057859 -0.000031504 0.000000331 8 1 0.000029447 -0.000013673 0.000006510 9 1 0.000107347 0.000128534 -0.000103601 10 1 0.000005527 0.000001196 -0.000012826 11 1 0.000019747 0.000072767 0.000042651 12 1 0.000009837 0.000068671 0.000016076 13 1 -0.000108958 -0.000040504 0.000009232 14 1 -0.000004769 0.000014447 -0.000008901 15 1 -0.000024078 -0.000011443 -0.000024565 16 1 -0.000003025 -0.000008591 0.000000158 17 1 0.000011660 -0.000002078 0.000006133 18 1 0.000002225 0.000000093 0.000004783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258380 RMS 0.000073866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000694792 RMS 0.000126527 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 4 5 Trust test= 6.60D-01 RLast= 2.10D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00019 0.00111 0.00216 0.00249 0.00552 Eigenvalues --- 0.01264 0.03975 0.04263 0.04562 0.04770 Eigenvalues --- 0.04857 0.06338 0.06408 0.06612 0.06632 Eigenvalues --- 0.07650 0.10866 0.12766 0.12915 0.13432 Eigenvalues --- 0.13725 0.16022 0.16739 0.17208 0.17821 Eigenvalues --- 0.18311 0.18794 0.20504 0.22165 0.23919 Eigenvalues --- 0.27785 0.30364 0.32522 0.32640 0.32683 Eigenvalues --- 0.33021 0.33280 0.33703 0.33976 0.34371 Eigenvalues --- 0.35128 0.35215 0.35511 0.37665 0.37795 Eigenvalues --- 0.45903 0.57111 0.817401000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76076049D-05. Quartic linear search produced a step of -0.25776. Iteration 1 RMS(Cart)= 0.02230926 RMS(Int)= 0.00032694 Iteration 2 RMS(Cart)= 0.00043368 RMS(Int)= 0.00006436 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00006436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32111 0.00002 0.00005 0.00025 0.00030 2.32141 R2 2.88998 0.00017 -0.00062 0.00111 0.00049 2.89047 R3 2.60464 0.00023 -0.00017 0.00018 0.00001 2.60464 R4 2.90729 0.00005 -0.00012 0.00015 0.00004 2.90733 R5 2.06540 0.00002 -0.00004 0.00047 0.00043 2.06584 R6 2.07068 -0.00016 -0.00021 -0.00087 -0.00108 2.06960 R7 2.74324 0.00007 0.00004 0.00015 0.00020 2.74344 R8 2.75067 0.00004 -0.00004 0.00043 0.00039 2.75106 R9 2.06987 0.00000 -0.00004 0.00005 0.00001 2.06989 R10 2.07093 0.00005 0.00014 0.00018 0.00032 2.07125 R11 2.06885 0.00002 -0.00008 0.00000 -0.00008 2.06877 R12 2.05677 -0.00010 0.00005 -0.00017 -0.00012 2.05665 R13 2.07809 -0.00001 0.00001 -0.00075 -0.00074 2.07735 R14 2.07664 0.00000 0.00000 0.00059 0.00059 2.07723 R15 2.05765 0.00000 0.00001 -0.00008 -0.00007 2.05758 R16 2.07588 0.00000 0.00000 0.00055 0.00055 2.07642 R17 2.07590 0.00000 -0.00003 -0.00059 -0.00062 2.07528 A1 2.08972 -0.00039 -0.00062 -0.00244 -0.00307 2.08665 A2 2.12326 -0.00030 0.00028 -0.00099 -0.00071 2.12254 A3 2.06972 0.00069 0.00040 0.00354 0.00393 2.07365 A4 1.95666 0.00005 -0.00173 -0.00071 -0.00244 1.95421 A5 1.83118 -0.00003 0.00006 -0.00030 -0.00023 1.83095 A6 1.96089 0.00008 0.00113 0.00357 0.00470 1.96559 A7 1.90853 -0.00006 0.00035 -0.00119 -0.00084 1.90769 A8 1.93100 -0.00004 -0.00019 -0.00086 -0.00105 1.92994 A9 1.87035 0.00000 0.00049 -0.00061 -0.00013 1.87022 A10 2.20148 0.00043 -0.00023 0.00229 0.00172 2.20321 A11 2.07433 -0.00015 0.00009 -0.00034 -0.00058 2.07375 A12 2.00731 -0.00028 0.00016 -0.00151 -0.00167 2.00564 A13 1.93097 -0.00004 0.00046 -0.00069 -0.00023 1.93074 A14 1.95638 0.00009 -0.00099 0.00033 -0.00066 1.95572 A15 1.92213 0.00008 -0.00017 0.00061 0.00044 1.92257 A16 1.88284 -0.00003 0.00012 -0.00055 -0.00043 1.88241 A17 1.88696 -0.00003 0.00059 -0.00026 0.00034 1.88729 A18 1.88237 -0.00007 0.00003 0.00055 0.00058 1.88295 A19 1.94753 0.00010 -0.00004 0.00064 0.00059 1.94812 A20 1.93516 -0.00003 0.00063 -0.00449 -0.00386 1.93130 A21 1.92444 -0.00004 -0.00069 0.00395 0.00326 1.92770 A22 1.89127 -0.00003 0.00058 -0.00224 -0.00167 1.88960 A23 1.88421 0.00001 -0.00048 0.00225 0.00176 1.88598 A24 1.87905 0.00000 -0.00001 -0.00005 -0.00006 1.87899 A25 1.89105 0.00001 -0.00007 0.00035 0.00028 1.89133 A26 1.93008 -0.00002 0.00023 0.00175 0.00198 1.93206 A27 1.92823 0.00000 -0.00025 -0.00222 -0.00247 1.92576 A28 1.91246 0.00001 -0.00018 -0.00158 -0.00175 1.91070 A29 1.91379 0.00000 0.00023 0.00175 0.00198 1.91577 A30 1.88829 0.00001 0.00003 -0.00005 -0.00001 1.88828 D1 1.63428 -0.00005 -0.01840 -0.01505 -0.03345 1.60084 D2 -0.43529 0.00001 -0.01796 -0.01306 -0.03102 -0.46631 D3 -2.46139 -0.00001 -0.01914 -0.01394 -0.03308 -2.49447 D4 -1.47424 -0.00011 -0.02074 -0.01843 -0.03917 -1.51341 D5 2.73938 -0.00005 -0.02030 -0.01645 -0.03675 2.70263 D6 0.71327 -0.00007 -0.02149 -0.01732 -0.03881 0.67446 D7 -3.13004 -0.00001 0.00818 0.03056 0.03876 -3.09128 D8 0.02348 -0.00001 0.00420 -0.01599 -0.01181 0.01167 D9 -0.02219 0.00005 0.01056 0.03398 0.04456 0.02237 D10 3.13133 0.00005 0.00658 -0.01256 -0.00600 3.12533 D11 -3.03950 0.00006 -0.00483 0.01476 0.00993 -3.02957 D12 1.14129 0.00007 -0.00464 0.01572 0.01108 1.15237 D13 -0.95444 0.00005 -0.00391 0.01439 0.01048 -0.94395 D14 -1.01623 0.00002 -0.00555 0.01324 0.00769 -1.00855 D15 -3.11863 0.00003 -0.00535 0.01419 0.00884 -3.10979 D16 1.06882 0.00000 -0.00463 0.01287 0.00825 1.07707 D17 1.03986 -0.00005 -0.00486 0.01125 0.00640 1.04626 D18 -1.06254 -0.00004 -0.00466 0.01221 0.00755 -1.05499 D19 3.12492 -0.00006 -0.00393 0.01088 0.00695 3.13187 D20 0.07595 -0.00002 0.00279 -0.08028 -0.07750 -0.00154 D21 -2.03406 -0.00002 0.00165 -0.07477 -0.07313 -2.10719 D22 2.16976 0.00002 0.00171 -0.07439 -0.07269 2.09707 D23 -3.07717 -0.00002 0.00664 -0.03529 -0.02864 -3.10581 D24 1.09600 -0.00002 0.00550 -0.02978 -0.02428 1.07173 D25 -0.98336 0.00002 0.00555 -0.02940 -0.02384 -1.00720 D26 0.00175 0.00000 0.00141 0.04991 0.05129 0.05304 D27 -2.09455 0.00000 0.00152 0.05058 0.05207 -2.04248 D28 2.09857 0.00001 0.00149 0.05094 0.05241 2.15097 D29 -3.12922 0.00000 -0.00214 0.00841 0.00630 -3.12292 D30 1.05767 0.00000 -0.00202 0.00907 0.00708 1.06475 D31 -1.03239 0.00000 -0.00206 0.00944 0.00741 -1.02498 Item Value Threshold Converged? Maximum Force 0.000695 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.095602 0.001800 NO RMS Displacement 0.022382 0.001200 NO Predicted change in Energy=-1.199945D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.282315 -0.242745 -1.790110 2 6 0 0.272995 -0.249403 -0.561725 3 6 0 1.597660 -0.237248 0.202930 4 7 0 -0.906093 -0.234623 0.151923 5 6 0 2.057206 1.192879 0.535361 6 6 0 -1.033863 -0.181705 1.597085 7 6 0 -2.166824 -0.225448 -0.575967 8 1 0 2.318656 -0.699793 -0.476252 9 1 0 1.566786 -0.851990 1.108783 10 1 0 3.058235 1.182927 0.979889 11 1 0 1.381013 1.688848 1.241141 12 1 0 2.095077 1.798329 -0.375937 13 1 0 -0.061346 -0.155074 2.084906 14 1 0 -1.582603 -1.058115 1.970205 15 1 0 -1.592040 0.715266 1.900688 16 1 0 -1.948566 -0.287115 -1.640909 17 1 0 -2.727643 0.696674 -0.369752 18 1 0 -2.788040 -1.079272 -0.274137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228438 0.000000 3 C 2.387964 1.529569 0.000000 4 N 2.276812 1.378318 2.504273 0.000000 5 C 3.258691 2.543065 1.538491 3.311483 0.000000 6 C 3.634439 2.524465 2.978534 1.451764 3.545623 7 C 2.733628 2.439978 3.844237 1.455799 4.592290 8 H 2.466131 2.096398 1.093193 3.318131 2.161926 9 H 3.228719 2.197181 1.095185 2.722471 2.179636 10 H 4.172669 3.490802 2.180330 4.290788 1.095337 11 H 3.758547 2.869642 2.198787 3.180722 1.096060 12 H 3.074407 2.747309 2.173956 3.663134 1.094746 13 H 3.891213 2.669333 2.510157 2.111006 2.950649 14 H 4.275829 3.241594 3.729766 2.107595 4.513753 15 H 4.248880 3.236112 3.736824 2.104992 3.925459 16 H 2.236305 2.470100 3.997242 2.074549 4.792988 17 H 3.458290 3.152101 4.461885 2.111280 4.894918 18 H 3.524916 3.184545 4.491210 2.106344 5.412427 6 7 8 9 10 6 C 0.000000 7 C 2.451055 0.000000 8 H 3.975742 4.511593 0.000000 9 H 2.729669 4.143764 1.760911 0.000000 10 H 4.357570 5.630758 2.492379 2.526246 0.000000 11 H 3.075271 4.421941 3.087753 2.551056 1.771237 12 H 4.195667 4.722233 2.510112 3.083452 1.773318 13 H 1.088332 3.393852 3.538454 2.022207 3.569747 14 H 1.099286 2.741832 4.618806 3.271573 5.247892 15 H 1.099224 2.710930 4.790175 3.614082 4.763573 16 H 3.366363 1.088825 4.442512 4.498620 5.839319 17 H 2.740235 1.098795 5.237040 4.798598 5.961069 18 H 2.717395 1.098192 5.124763 4.574782 6.392890 11 12 13 14 15 11 H 0.000000 12 H 1.771106 0.000000 13 H 2.488451 3.810734 0.000000 14 H 4.106137 5.214306 1.772812 0.000000 15 H 3.197172 4.466641 1.770438 1.774768 0.000000 16 H 4.826670 4.722317 4.178604 3.710595 3.697943 17 H 4.523322 4.946949 3.722896 3.140987 2.538668 18 H 5.228725 5.668843 3.722107 2.547665 3.062784 16 17 18 16 H 0.000000 17 H 1.786236 0.000000 18 H 1.788937 1.779543 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.085355 -1.827587 -0.046099 2 6 0 -0.165793 -0.614687 -0.223482 3 6 0 -1.511218 0.004335 -0.605876 4 7 0 0.922641 0.213918 -0.054706 5 6 0 -2.308195 0.457463 0.629623 6 6 0 0.927548 1.660305 -0.179441 7 6 0 2.198410 -0.372863 0.329292 8 1 0 -2.055348 -0.796777 -1.113039 9 1 0 -1.408131 0.827663 -1.320672 10 1 0 -3.310671 0.791327 0.340936 11 1 0 -1.817156 1.284223 1.155644 12 1 0 -2.415553 -0.373088 1.334695 13 1 0 -0.058800 2.044281 -0.432714 14 1 0 1.632542 1.979809 -0.960037 15 1 0 1.242341 2.126164 0.765108 16 1 0 2.079484 -1.454312 0.372467 17 1 0 2.517246 0.000159 1.312424 18 1 0 2.973894 -0.113499 -0.403771 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7267011 2.0714635 1.5017125 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2544051685 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.142026020 A.U. after 11 cycles Convg = 0.4358D-08 -V/T = 2.0097 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000012181 -0.000014019 0.000032995 2 6 0.000095878 0.000004390 -0.000028599 3 6 -0.000001575 0.000017655 -0.000082876 4 7 0.000021594 0.000015561 0.000079955 5 6 -0.000025949 0.000024671 0.000032898 6 6 0.000000000 -0.000099071 -0.000001744 7 6 0.000035209 0.000004985 -0.000015630 8 1 -0.000081580 0.000021368 -0.000000407 9 1 -0.000036250 -0.000065591 0.000041331 10 1 -0.000011909 0.000010406 0.000003780 11 1 -0.000034746 -0.000035488 -0.000032375 12 1 0.000012513 -0.000006599 -0.000009957 13 1 0.000050037 0.000122599 -0.000005869 14 1 -0.000030672 0.000004072 -0.000002295 15 1 0.000017245 0.000030833 -0.000003439 16 1 -0.000013941 -0.000011257 -0.000003355 17 1 0.000011058 -0.000010979 -0.000003777 18 1 0.000005268 -0.000013537 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122599 RMS 0.000038139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182920 RMS 0.000047095 Search for a local minimum. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 4 5 6 Trust test= 6.64D-01 RLast= 1.97D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00025 0.00104 0.00232 0.00256 0.00602 Eigenvalues --- 0.01343 0.03954 0.04264 0.04618 0.04771 Eigenvalues --- 0.04859 0.06350 0.06515 0.06614 0.06634 Eigenvalues --- 0.07677 0.10822 0.12775 0.12923 0.13438 Eigenvalues --- 0.13780 0.16085 0.16747 0.17194 0.17821 Eigenvalues --- 0.18312 0.18794 0.20532 0.22216 0.24087 Eigenvalues --- 0.27762 0.30387 0.32523 0.32640 0.32717 Eigenvalues --- 0.33027 0.33303 0.33709 0.33975 0.34371 Eigenvalues --- 0.35081 0.35215 0.35514 0.37696 0.37831 Eigenvalues --- 0.45845 0.55623 0.817451000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71447626D-06. Quartic linear search produced a step of -0.25811. Iteration 1 RMS(Cart)= 0.00728936 RMS(Int)= 0.00003352 Iteration 2 RMS(Cart)= 0.00003179 RMS(Int)= 0.00001671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32141 -0.00003 -0.00008 0.00000 -0.00008 2.32133 R2 2.89047 -0.00017 -0.00013 -0.00017 -0.00030 2.89017 R3 2.60464 -0.00006 0.00000 -0.00003 -0.00003 2.60461 R4 2.90733 -0.00003 -0.00001 -0.00002 -0.00003 2.90730 R5 2.06584 -0.00006 -0.00011 -0.00007 -0.00018 2.06565 R6 2.06960 0.00007 0.00028 0.00008 0.00036 2.06996 R7 2.74344 -0.00002 -0.00005 0.00005 0.00000 2.74344 R8 2.75106 -0.00002 -0.00010 -0.00001 -0.00011 2.75095 R9 2.06989 -0.00001 0.00000 -0.00001 -0.00001 2.06987 R10 2.07125 -0.00001 -0.00008 0.00001 -0.00007 2.07118 R11 2.06877 0.00000 0.00002 0.00001 0.00004 2.06881 R12 2.05665 0.00004 0.00003 0.00007 0.00010 2.05675 R13 2.07735 0.00001 0.00019 -0.00008 0.00012 2.07746 R14 2.07723 0.00001 -0.00015 0.00007 -0.00008 2.07715 R15 2.05758 0.00000 0.00002 0.00000 0.00002 2.05760 R16 2.07642 -0.00001 -0.00014 0.00009 -0.00005 2.07637 R17 2.07528 0.00000 0.00016 -0.00011 0.00005 2.07533 A1 2.08665 0.00011 0.00079 0.00007 0.00086 2.08752 A2 2.12254 0.00007 0.00018 0.00002 0.00021 2.12275 A3 2.07365 -0.00018 -0.00102 -0.00003 -0.00104 2.07261 A4 1.95421 -0.00006 0.00063 0.00041 0.00104 1.95526 A5 1.83095 -0.00001 0.00006 -0.00033 -0.00027 1.83068 A6 1.96559 -0.00002 -0.00121 -0.00047 -0.00168 1.96391 A7 1.90769 0.00007 0.00022 0.00003 0.00025 1.90794 A8 1.92994 0.00002 0.00027 0.00024 0.00051 1.93045 A9 1.87022 0.00000 0.00003 0.00008 0.00011 1.87033 A10 2.20321 -0.00006 -0.00045 -0.00036 -0.00072 2.20249 A11 2.07375 -0.00001 0.00015 -0.00003 0.00020 2.07395 A12 2.00564 0.00007 0.00043 0.00009 0.00061 2.00625 A13 1.93074 0.00002 0.00006 0.00006 0.00012 1.93086 A14 1.95572 -0.00008 0.00017 -0.00002 0.00015 1.95587 A15 1.92257 0.00001 -0.00011 0.00019 0.00008 1.92264 A16 1.88241 0.00003 0.00011 -0.00005 0.00006 1.88247 A17 1.88729 -0.00001 -0.00009 -0.00007 -0.00015 1.88714 A18 1.88295 0.00003 -0.00015 -0.00012 -0.00027 1.88268 A19 1.94812 -0.00003 -0.00015 -0.00006 -0.00022 1.94791 A20 1.93130 0.00002 0.00100 0.00007 0.00107 1.93237 A21 1.92770 -0.00002 -0.00084 -0.00013 -0.00097 1.92674 A22 1.88960 0.00007 0.00043 0.00038 0.00081 1.89041 A23 1.88598 -0.00003 -0.00046 -0.00030 -0.00075 1.88522 A24 1.87899 0.00001 0.00002 0.00004 0.00005 1.87904 A25 1.89133 0.00002 -0.00007 0.00008 0.00001 1.89134 A26 1.93206 -0.00001 -0.00051 0.00052 0.00001 1.93207 A27 1.92576 0.00000 0.00064 -0.00056 0.00008 1.92583 A28 1.91070 -0.00001 0.00045 -0.00047 -0.00002 1.91068 A29 1.91577 -0.00001 -0.00051 0.00038 -0.00013 1.91564 A30 1.88828 0.00001 0.00000 0.00005 0.00006 1.88833 D1 1.60084 0.00006 0.00863 -0.00067 0.00796 1.60880 D2 -0.46631 0.00001 0.00801 -0.00073 0.00728 -0.45903 D3 -2.49447 0.00003 0.00854 -0.00040 0.00814 -2.48633 D4 -1.51341 0.00006 0.01011 -0.00349 0.00662 -1.50679 D5 2.70263 0.00001 0.00948 -0.00355 0.00594 2.70857 D6 0.67446 0.00003 0.01002 -0.00322 0.00680 0.68127 D7 -3.09128 0.00006 -0.01000 0.00986 -0.00014 -3.09143 D8 0.01167 0.00005 0.00305 -0.00002 0.00304 0.01471 D9 0.02237 0.00006 -0.01150 0.01274 0.00123 0.02361 D10 3.12533 0.00005 0.00155 0.00286 0.00441 3.12974 D11 -3.02957 -0.00003 -0.00256 -0.00123 -0.00380 -3.03336 D12 1.15237 -0.00003 -0.00286 -0.00119 -0.00405 1.14832 D13 -0.94395 -0.00002 -0.00271 -0.00116 -0.00386 -0.94782 D14 -1.00855 -0.00003 -0.00198 -0.00137 -0.00336 -1.01190 D15 -3.10979 -0.00003 -0.00228 -0.00133 -0.00361 -3.11341 D16 1.07707 -0.00002 -0.00213 -0.00130 -0.00342 1.07364 D17 1.04626 0.00002 -0.00165 -0.00112 -0.00277 1.04349 D18 -1.05499 0.00002 -0.00195 -0.00107 -0.00302 -1.05801 D19 3.13187 0.00003 -0.00179 -0.00104 -0.00283 3.12904 D20 -0.00154 0.00006 0.02000 -0.00626 0.01374 0.01220 D21 -2.10719 -0.00001 0.01888 -0.00676 0.01212 -2.09507 D22 2.09707 -0.00002 0.01876 -0.00677 0.01200 2.10906 D23 -3.10581 0.00008 0.00739 0.00329 0.01068 -3.09513 D24 1.07173 0.00000 0.00627 0.00279 0.00906 1.08078 D25 -1.00720 0.00000 0.00615 0.00278 0.00893 -0.99827 D26 0.05304 0.00001 -0.01324 0.01094 -0.00229 0.05075 D27 -2.04248 0.00000 -0.01344 0.01116 -0.00227 -2.04475 D28 2.15097 0.00000 -0.01353 0.01112 -0.00240 2.14858 D29 -3.12292 -0.00001 -0.00163 0.00214 0.00051 -3.12240 D30 1.06475 -0.00001 -0.00183 0.00236 0.00053 1.06528 D31 -1.02498 -0.00001 -0.00191 0.00232 0.00040 -1.02458 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.036032 0.001800 NO RMS Displacement 0.007291 0.001200 NO Predicted change in Energy=-2.006151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.280614 -0.247672 -1.794289 2 6 0 0.272451 -0.252035 -0.565927 3 6 0 1.597072 -0.241621 0.198512 4 7 0 -0.905782 -0.234736 0.149042 5 6 0 2.055677 1.186938 0.538815 6 6 0 -1.030791 -0.179161 1.594347 7 6 0 -2.167478 -0.229504 -0.577095 8 1 0 2.318279 -0.700216 -0.482965 9 1 0 1.565623 -0.861679 1.100945 10 1 0 3.055207 1.175005 0.986638 11 1 0 1.377174 1.680074 1.244305 12 1 0 2.096753 1.796480 -0.369634 13 1 0 -0.057382 -0.138878 2.079565 14 1 0 -1.568953 -1.060122 1.972304 15 1 0 -1.598034 0.712803 1.895731 16 1 0 -1.950591 -0.293429 -1.642194 17 1 0 -2.729567 0.692148 -0.372401 18 1 0 -2.786848 -1.083694 -0.272427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228397 0.000000 3 C 2.388379 1.529410 0.000000 4 N 2.276893 1.378301 2.503353 0.000000 5 C 3.263791 2.543815 1.538475 3.308070 0.000000 6 C 3.634189 2.523991 2.976226 1.451765 3.536475 7 C 2.734053 2.440058 3.843637 1.455740 4.592015 8 H 2.465045 2.095987 1.093097 3.318234 2.162024 9 H 3.226551 2.196001 1.095375 2.721585 2.180132 10 H 4.178030 3.491509 2.180397 4.287001 1.095330 11 H 3.761876 2.868867 2.198852 3.174585 1.096022 12 H 3.083271 2.750095 2.174011 3.661978 1.094765 13 H 3.890093 2.668374 2.507216 2.110898 2.932016 14 H 4.274132 3.238270 3.720215 2.108398 4.499124 15 H 4.250656 3.238732 3.741681 2.104273 3.926274 16 H 2.236851 2.470219 3.997098 2.074511 4.795673 17 H 3.459222 3.152942 4.462922 2.111210 4.896294 18 H 3.524815 3.183883 4.488834 2.106365 5.409615 6 7 8 9 10 6 C 0.000000 7 C 2.451480 0.000000 8 H 3.975298 4.511368 0.000000 9 H 2.729586 4.141438 1.761059 0.000000 10 H 4.347235 5.629773 2.493843 2.525868 0.000000 11 H 3.062284 4.419112 3.087867 2.552758 1.771237 12 H 4.188306 4.725602 2.509066 3.083912 1.773229 13 H 1.088385 3.393900 3.539127 2.028370 3.550914 14 H 1.099347 2.747289 4.611774 3.259481 5.229741 15 H 1.099180 2.706858 4.795031 3.622072 4.763689 16 H 3.366643 1.088835 4.442132 4.495718 5.841667 17 H 2.741007 1.098767 5.237524 4.799353 5.961858 18 H 2.717860 1.098218 5.123837 4.569403 6.388785 11 12 13 14 15 11 H 0.000000 12 H 1.770916 0.000000 13 H 2.462559 3.792688 0.000000 14 H 4.088805 5.204061 1.773427 0.000000 15 H 3.195596 4.467402 1.769962 1.774816 0.000000 16 H 4.827071 4.729495 4.178470 3.714574 3.695093 17 H 4.522727 4.951052 3.720660 3.148828 2.534801 18 H 5.222832 5.670486 3.724853 2.553947 3.056402 16 17 18 16 H 0.000000 17 H 1.786208 0.000000 18 H 1.788884 1.779577 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.078943 -1.830073 -0.042220 2 6 0 -0.164108 -0.617740 -0.220979 3 6 0 -1.510961 -0.003436 -0.605315 4 7 0 0.921022 0.215453 -0.053663 5 6 0 -2.307026 0.458967 0.627312 6 6 0 0.919047 1.661661 -0.180546 7 6 0 2.200296 -0.365847 0.326765 8 1 0 -2.054647 -0.809078 -1.105521 9 1 0 -1.408576 0.814140 -1.327071 10 1 0 -3.308952 0.792788 0.336698 11 1 0 -1.814490 1.287993 1.148262 12 1 0 -2.415905 -0.366865 1.337704 13 1 0 -0.072256 2.041580 -0.420472 14 1 0 1.612835 1.983718 -0.970167 15 1 0 1.243849 2.129107 0.759771 16 1 0 2.085854 -1.447736 0.371267 17 1 0 2.520751 0.009296 1.308532 18 1 0 2.972447 -0.104156 -0.409022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7236251 2.0745961 1.5020051 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2903228030 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.142027573 A.U. after 9 cycles Convg = 0.4459D-08 -V/T = 2.0097 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000004079 -0.000016751 0.000012448 2 6 0.000010878 -0.000038034 -0.000010730 3 6 0.000001484 0.000009919 -0.000011095 4 7 0.000034633 0.000053543 0.000040705 5 6 0.000002491 0.000004037 -0.000006858 6 6 -0.000017080 -0.000059951 -0.000004941 7 6 0.000019137 0.000008766 0.000000286 8 1 -0.000012928 0.000007652 0.000000479 9 1 -0.000002947 0.000009566 0.000003976 10 1 -0.000003011 0.000005775 -0.000000539 11 1 -0.000003396 0.000005335 -0.000007079 12 1 0.000001786 -0.000003031 -0.000009125 13 1 -0.000016318 0.000017259 -0.000010627 14 1 -0.000012280 0.000001842 0.000002462 15 1 0.000000267 0.000016581 0.000000812 16 1 -0.000003532 -0.000008127 -0.000001412 17 1 0.000002233 -0.000006077 -0.000001570 18 1 0.000002661 -0.000008303 0.000002809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059951 RMS 0.000016327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000085116 RMS 0.000015776 Search for a local minimum. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 4 5 6 7 Trust test= 7.74D-01 RLast= 3.50D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00025 0.00104 0.00223 0.00256 0.00715 Eigenvalues --- 0.01626 0.03915 0.04271 0.04599 0.04773 Eigenvalues --- 0.04860 0.06338 0.06402 0.06612 0.06632 Eigenvalues --- 0.07663 0.10827 0.12771 0.12913 0.13431 Eigenvalues --- 0.13750 0.16022 0.16717 0.17159 0.17821 Eigenvalues --- 0.18312 0.18794 0.20483 0.22173 0.23975 Eigenvalues --- 0.27498 0.30378 0.32523 0.32638 0.32693 Eigenvalues --- 0.33034 0.33346 0.33665 0.33949 0.34367 Eigenvalues --- 0.35073 0.35209 0.35511 0.37726 0.37844 Eigenvalues --- 0.45845 0.56467 0.817151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.48012109D-07. Quartic linear search produced a step of -0.17189. Iteration 1 RMS(Cart)= 0.00335189 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32133 -0.00001 0.00001 -0.00002 -0.00001 2.32133 R2 2.89017 -0.00002 0.00005 -0.00020 -0.00015 2.89002 R3 2.60461 0.00001 0.00001 0.00002 0.00003 2.60464 R4 2.90730 0.00000 0.00001 0.00003 0.00003 2.90733 R5 2.06565 -0.00001 0.00003 -0.00009 -0.00006 2.06560 R6 2.06996 0.00000 -0.00006 0.00003 -0.00003 2.06993 R7 2.74344 -0.00001 0.00000 -0.00004 -0.00004 2.74340 R8 2.75095 -0.00002 0.00002 -0.00001 0.00001 2.75096 R9 2.06987 0.00000 0.00000 -0.00001 -0.00001 2.06987 R10 2.07118 0.00000 0.00001 -0.00001 0.00000 2.07118 R11 2.06881 0.00000 -0.00001 0.00001 0.00000 2.06881 R12 2.05675 -0.00002 -0.00002 0.00000 -0.00002 2.05673 R13 2.07746 0.00001 -0.00002 0.00010 0.00008 2.07755 R14 2.07715 0.00001 0.00001 -0.00006 -0.00004 2.07710 R15 2.05760 0.00000 0.00000 0.00000 -0.00001 2.05759 R16 2.07637 0.00000 0.00001 -0.00010 -0.00009 2.07628 R17 2.07533 0.00000 -0.00001 0.00010 0.00010 2.07543 A1 2.08752 -0.00001 -0.00015 0.00011 -0.00003 2.08748 A2 2.12275 -0.00002 -0.00004 -0.00001 -0.00005 2.12270 A3 2.07261 0.00004 0.00018 -0.00013 0.00005 2.07266 A4 1.95526 -0.00001 -0.00018 -0.00018 -0.00036 1.95490 A5 1.83068 0.00000 0.00005 -0.00001 0.00004 1.83072 A6 1.96391 0.00000 0.00029 -0.00008 0.00021 1.96412 A7 1.90794 0.00000 -0.00004 0.00016 0.00012 1.90805 A8 1.93045 0.00001 -0.00009 0.00000 -0.00009 1.93036 A9 1.87033 0.00000 -0.00002 0.00013 0.00011 1.87045 A10 2.20249 0.00009 0.00012 0.00028 0.00039 2.20288 A11 2.07395 -0.00005 -0.00003 -0.00008 -0.00012 2.07383 A12 2.00625 -0.00004 -0.00010 0.00002 -0.00009 2.00616 A13 1.93086 0.00000 -0.00002 0.00008 0.00006 1.93092 A14 1.95587 0.00000 -0.00003 -0.00011 -0.00014 1.95573 A15 1.92264 -0.00001 -0.00001 -0.00002 -0.00004 1.92261 A16 1.88247 0.00000 -0.00001 0.00007 0.00006 1.88252 A17 1.88714 0.00000 0.00003 0.00001 0.00003 1.88717 A18 1.88268 0.00000 0.00005 -0.00001 0.00004 1.88272 A19 1.94791 0.00000 0.00004 -0.00007 -0.00003 1.94787 A20 1.93237 0.00000 -0.00018 0.00053 0.00034 1.93271 A21 1.92674 0.00000 0.00017 -0.00053 -0.00037 1.92637 A22 1.89041 0.00001 -0.00014 0.00044 0.00030 1.89071 A23 1.88522 -0.00001 0.00013 -0.00038 -0.00025 1.88498 A24 1.87904 0.00000 -0.00001 0.00002 0.00001 1.87905 A25 1.89134 0.00001 0.00000 0.00007 0.00007 1.89141 A26 1.93207 0.00000 0.00000 -0.00041 -0.00041 1.93166 A27 1.92583 0.00000 -0.00001 0.00037 0.00036 1.92619 A28 1.91068 0.00000 0.00000 0.00031 0.00031 1.91099 A29 1.91564 0.00000 0.00002 -0.00035 -0.00033 1.91531 A30 1.88833 0.00000 -0.00001 0.00001 0.00000 1.88834 D1 1.60880 -0.00001 -0.00137 0.00144 0.00007 1.60887 D2 -0.45903 -0.00001 -0.00125 0.00135 0.00010 -0.45893 D3 -2.48633 -0.00001 -0.00140 0.00123 -0.00017 -2.48650 D4 -1.50679 -0.00001 -0.00114 0.00280 0.00166 -1.50513 D5 2.70857 0.00000 -0.00102 0.00271 0.00169 2.71026 D6 0.68127 0.00000 -0.00117 0.00259 0.00142 0.68269 D7 -3.09143 -0.00003 0.00002 -0.00645 -0.00642 -3.09785 D8 0.01471 -0.00002 -0.00052 0.00148 0.00096 0.01566 D9 0.02361 -0.00004 -0.00021 -0.00783 -0.00804 0.01557 D10 3.12974 -0.00003 -0.00076 0.00009 -0.00067 3.12908 D11 -3.03336 0.00000 0.00065 -0.00122 -0.00057 -3.03393 D12 1.14832 0.00000 0.00070 -0.00128 -0.00058 1.14773 D13 -0.94782 0.00000 0.00066 -0.00118 -0.00051 -0.94833 D14 -1.01190 -0.00001 0.00058 -0.00123 -0.00066 -1.01256 D15 -3.11341 -0.00001 0.00062 -0.00129 -0.00067 -3.11408 D16 1.07364 -0.00001 0.00059 -0.00119 -0.00060 1.07304 D17 1.04349 0.00000 0.00048 -0.00098 -0.00050 1.04299 D18 -1.05801 0.00000 0.00052 -0.00104 -0.00052 -1.05853 D19 3.12904 0.00000 0.00049 -0.00094 -0.00045 3.12859 D20 0.01220 0.00001 -0.00236 0.01138 0.00902 0.02122 D21 -2.09507 0.00000 -0.00208 0.01051 0.00843 -2.08664 D22 2.10906 0.00000 -0.00206 0.01050 0.00844 2.11750 D23 -3.09513 0.00000 -0.00184 0.00372 0.00189 -3.09325 D24 1.08078 -0.00001 -0.00156 0.00286 0.00130 1.08208 D25 -0.99827 -0.00001 -0.00154 0.00284 0.00131 -0.99696 D26 0.05075 -0.00001 0.00039 -0.00828 -0.00789 0.04286 D27 -2.04475 -0.00001 0.00039 -0.00846 -0.00806 -2.05282 D28 2.14858 -0.00001 0.00041 -0.00845 -0.00803 2.14054 D29 -3.12240 0.00000 -0.00009 -0.00122 -0.00131 -3.12372 D30 1.06528 0.00000 -0.00009 -0.00140 -0.00149 1.06379 D31 -1.02458 0.00000 -0.00007 -0.00139 -0.00146 -1.02603 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.013201 0.001800 NO RMS Displacement 0.003353 0.001200 NO Predicted change in Energy=-2.965974D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.281458 -0.251838 -1.792654 2 6 0 0.272991 -0.253475 -0.564291 3 6 0 1.597388 -0.241956 0.200365 4 7 0 -0.905423 -0.232150 0.150298 5 6 0 2.056058 1.187364 0.537446 6 6 0 -1.031263 -0.180650 1.595661 7 6 0 -2.166826 -0.227121 -0.576362 8 1 0 2.318569 -0.702269 -0.479933 9 1 0 1.565641 -0.859802 1.104284 10 1 0 3.055244 1.176393 0.986055 11 1 0 1.377036 1.682291 1.241181 12 1 0 2.097890 1.794608 -0.372509 13 1 0 -0.058213 -0.138100 2.081377 14 1 0 -1.566946 -1.064090 1.971477 15 1 0 -1.601351 0.708919 1.898664 16 1 0 -1.949415 -0.286473 -1.641615 17 1 0 -2.730896 0.692440 -0.367996 18 1 0 -2.784560 -1.083927 -0.275562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228393 0.000000 3 C 2.388282 1.529332 0.000000 4 N 2.276870 1.378315 2.503331 0.000000 5 C 3.263415 2.543457 1.538493 3.306853 0.000000 6 C 3.634416 2.524237 2.976645 1.451744 3.538762 7 C 2.733874 2.439989 3.843544 1.455746 4.590652 8 H 2.464943 2.095930 1.093067 3.318483 2.162102 9 H 3.226608 2.196069 1.095359 2.722168 2.180070 10 H 4.177913 3.491278 2.180451 4.285950 1.095327 11 H 3.761024 2.868072 2.198768 3.172496 1.096023 12 H 3.082884 2.749850 2.174000 3.660732 1.094766 13 H 3.890557 2.668814 2.507989 2.110848 2.934403 14 H 4.271421 3.236138 3.718300 2.108656 4.500184 15 H 4.253687 3.241220 3.744371 2.103975 3.931725 16 H 2.236249 2.469981 3.996834 2.074565 4.792111 17 H 3.463464 3.155412 4.464322 2.110887 4.896908 18 H 3.520569 3.181452 4.487414 2.106664 5.408450 6 7 8 9 10 6 C 0.000000 7 C 2.451397 0.000000 8 H 3.975117 4.511522 0.000000 9 H 2.728848 4.142001 1.761097 0.000000 10 H 4.348876 5.628589 2.494230 2.525665 0.000000 11 H 3.065308 4.416817 3.087854 2.552753 1.771272 12 H 4.191292 4.724060 2.508910 3.083844 1.773249 13 H 1.088374 3.393782 3.539448 2.027922 3.552637 14 H 1.099391 2.748065 4.608422 3.256818 5.230244 15 H 1.099157 2.705862 4.797390 3.622397 4.768150 16 H 3.366623 1.088831 4.442756 4.497143 5.838771 17 H 2.739888 1.098719 5.239736 4.799718 5.962137 18 H 2.718719 1.098268 5.121461 4.569295 6.387803 11 12 13 14 15 11 H 0.000000 12 H 1.770943 0.000000 13 H 2.465703 3.795483 0.000000 14 H 4.091817 5.205520 1.773644 0.000000 15 H 3.201644 4.474519 1.769774 1.774837 0.000000 16 H 4.822015 4.724638 4.178437 3.715562 3.693986 17 H 4.521544 4.952975 3.719202 3.148541 2.532566 18 H 5.222198 5.668657 3.725953 2.555810 3.056394 16 17 18 16 H 0.000000 17 H 1.786361 0.000000 18 H 1.788714 1.779580 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.080122 -1.829869 -0.045316 2 6 0 -0.164671 -0.617178 -0.221899 3 6 0 -1.511189 -0.001567 -0.605005 4 7 0 0.920487 0.215341 -0.051318 5 6 0 -2.306479 0.458955 0.628848 6 6 0 0.921387 1.661135 -0.182621 7 6 0 2.199204 -0.367409 0.328789 8 1 0 -2.055369 -0.806034 -1.106499 9 1 0 -1.408686 0.817371 -1.325176 10 1 0 -3.308164 0.794399 0.339287 11 1 0 -1.812867 1.286357 1.151362 12 1 0 -2.415910 -0.368315 1.337481 13 1 0 -0.069883 2.042570 -0.420211 14 1 0 1.613508 1.979583 -0.975223 15 1 0 1.250051 2.130342 0.755446 16 1 0 2.082353 -1.448826 0.378143 17 1 0 2.522394 0.011489 1.308161 18 1 0 2.970636 -0.110998 -0.409681 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7227539 2.0744401 1.5023388 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2914582305 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.142027859 A.U. after 8 cycles Convg = 0.4631D-08 -V/T = 2.0097 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003751 -0.000007076 -0.000003080 2 6 -0.000013817 -0.000000522 0.000009451 3 6 0.000008654 0.000001309 0.000004988 4 7 0.000007043 0.000001545 -0.000008371 5 6 -0.000004592 -0.000001027 -0.000001900 6 6 -0.000000075 0.000012993 -0.000008178 7 6 0.000000151 -0.000008718 0.000009201 8 1 0.000006339 -0.000001596 0.000001844 9 1 0.000004435 0.000000942 -0.000000551 10 1 -0.000000907 0.000003467 -0.000001452 11 1 -0.000001902 0.000004714 -0.000007557 12 1 -0.000001816 -0.000002352 -0.000004521 13 1 -0.000006369 0.000007172 0.000002637 14 1 0.000002699 0.000001896 0.000004059 15 1 -0.000006149 0.000002486 -0.000002138 16 1 0.000005493 -0.000007365 0.000001552 17 1 -0.000003523 -0.000004137 -0.000001136 18 1 0.000000587 -0.000003731 0.000005152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013817 RMS 0.000005318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020043 RMS 0.000004623 Search for a local minimum. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 4 5 6 7 8 Trust test= 9.65D-01 RLast= 2.34D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00025 0.00104 0.00229 0.00252 0.00720 Eigenvalues --- 0.01775 0.03920 0.04273 0.04584 0.04771 Eigenvalues --- 0.04861 0.06342 0.06373 0.06612 0.06631 Eigenvalues --- 0.07661 0.10836 0.12771 0.12917 0.13430 Eigenvalues --- 0.13745 0.15943 0.16734 0.17143 0.17825 Eigenvalues --- 0.18313 0.18808 0.20430 0.22165 0.24280 Eigenvalues --- 0.27205 0.30353 0.32522 0.32640 0.32679 Eigenvalues --- 0.33035 0.33327 0.33665 0.33953 0.34365 Eigenvalues --- 0.35063 0.35210 0.35507 0.37676 0.37886 Eigenvalues --- 0.45712 0.55244 0.817211000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.59660682D-07. Quartic linear search produced a step of 0.28346. Iteration 1 RMS(Cart)= 0.00624405 RMS(Int)= 0.00003645 Iteration 2 RMS(Cart)= 0.00003999 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32133 0.00000 0.00000 0.00001 0.00001 2.32134 R2 2.89002 0.00001 -0.00004 0.00015 0.00011 2.89013 R3 2.60464 0.00000 0.00001 -0.00006 -0.00005 2.60459 R4 2.90733 -0.00001 0.00001 0.00002 0.00003 2.90736 R5 2.06560 0.00000 -0.00002 0.00004 0.00003 2.06562 R6 2.06993 0.00000 -0.00001 -0.00003 -0.00004 2.06989 R7 2.74340 0.00000 -0.00001 0.00004 0.00003 2.74343 R8 2.75096 -0.00001 0.00000 -0.00001 -0.00001 2.75095 R9 2.06987 0.00000 0.00000 0.00001 0.00000 2.06987 R10 2.07118 0.00000 0.00000 0.00001 0.00001 2.07119 R11 2.06881 0.00000 0.00000 -0.00001 -0.00001 2.06880 R12 2.05673 0.00000 -0.00001 0.00001 0.00001 2.05674 R13 2.07755 0.00000 0.00002 0.00016 0.00018 2.07773 R14 2.07710 0.00000 -0.00001 -0.00021 -0.00022 2.07689 R15 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R16 2.07628 0.00000 -0.00003 -0.00008 -0.00011 2.07617 R17 2.07543 0.00000 0.00003 0.00009 0.00012 2.07554 A1 2.08748 -0.00001 -0.00001 -0.00003 -0.00004 2.08744 A2 2.12270 0.00000 -0.00001 0.00005 0.00004 2.12274 A3 2.07266 0.00001 0.00001 -0.00004 -0.00002 2.07264 A4 1.95490 0.00000 -0.00010 0.00004 -0.00006 1.95483 A5 1.83072 0.00000 0.00001 0.00004 0.00005 1.83078 A6 1.96412 0.00000 0.00006 0.00004 0.00010 1.96422 A7 1.90805 0.00000 0.00003 -0.00014 -0.00011 1.90794 A8 1.93036 0.00000 -0.00003 0.00005 0.00002 1.93038 A9 1.87045 0.00000 0.00003 -0.00004 0.00000 1.87044 A10 2.20288 0.00001 0.00011 -0.00018 -0.00009 2.20280 A11 2.07383 0.00001 -0.00003 0.00017 0.00012 2.07396 A12 2.00616 -0.00002 -0.00003 0.00019 0.00015 2.00631 A13 1.93092 0.00000 0.00002 -0.00003 -0.00001 1.93091 A14 1.95573 0.00000 -0.00004 0.00011 0.00007 1.95580 A15 1.92261 0.00000 -0.00001 -0.00007 -0.00008 1.92253 A16 1.88252 0.00000 0.00002 0.00002 0.00004 1.88256 A17 1.88717 0.00000 0.00001 0.00002 0.00003 1.88721 A18 1.88272 0.00000 0.00001 -0.00006 -0.00005 1.88267 A19 1.94787 0.00001 -0.00001 0.00002 0.00001 1.94789 A20 1.93271 0.00000 0.00010 0.00101 0.00111 1.93383 A21 1.92637 0.00000 -0.00010 -0.00096 -0.00107 1.92530 A22 1.89071 0.00000 0.00008 0.00019 0.00028 1.89099 A23 1.88498 0.00000 -0.00007 -0.00027 -0.00034 1.88464 A24 1.87905 0.00000 0.00000 -0.00001 -0.00001 1.87904 A25 1.89141 -0.00001 0.00002 -0.00010 -0.00008 1.89133 A26 1.93166 0.00000 -0.00012 -0.00028 -0.00040 1.93126 A27 1.92619 0.00000 0.00010 0.00034 0.00044 1.92664 A28 1.91099 0.00000 0.00009 0.00026 0.00035 1.91134 A29 1.91531 0.00000 -0.00009 -0.00021 -0.00031 1.91500 A30 1.88834 0.00000 0.00000 -0.00001 -0.00001 1.88833 D1 1.60887 0.00000 0.00002 -0.00067 -0.00065 1.60822 D2 -0.45893 0.00000 0.00003 -0.00055 -0.00052 -0.45945 D3 -2.48650 0.00000 -0.00005 -0.00055 -0.00060 -2.48710 D4 -1.50513 0.00000 0.00047 -0.00010 0.00037 -1.50476 D5 2.71026 0.00000 0.00048 0.00002 0.00050 2.71076 D6 0.68269 0.00000 0.00040 0.00002 0.00043 0.68312 D7 -3.09785 0.00001 -0.00182 -0.00472 -0.00654 -3.10439 D8 0.01566 0.00001 0.00027 0.00367 0.00395 0.01961 D9 0.01557 0.00001 -0.00228 -0.00530 -0.00758 0.00798 D10 3.12908 0.00001 -0.00019 0.00309 0.00290 3.13198 D11 -3.03393 0.00000 -0.00016 0.00042 0.00026 -3.03367 D12 1.14773 0.00000 -0.00017 0.00034 0.00018 1.14791 D13 -0.94833 0.00000 -0.00015 0.00039 0.00024 -0.94809 D14 -1.01256 0.00000 -0.00019 0.00041 0.00022 -1.01234 D15 -3.11408 0.00000 -0.00019 0.00033 0.00013 -3.11395 D16 1.07304 0.00000 -0.00017 0.00037 0.00020 1.07324 D17 1.04299 0.00000 -0.00014 0.00030 0.00016 1.04315 D18 -1.05853 0.00000 -0.00015 0.00022 0.00008 -1.05845 D19 3.12859 0.00000 -0.00013 0.00027 0.00015 3.12874 D20 0.02122 0.00000 0.00256 0.01840 0.02095 0.04217 D21 -2.08664 0.00000 0.00239 0.01744 0.01983 -2.06681 D22 2.11750 0.00001 0.00239 0.01743 0.01982 2.13732 D23 -3.09325 0.00000 0.00054 0.01029 0.01082 -3.08242 D24 1.08208 0.00000 0.00037 0.00933 0.00970 1.09178 D25 -0.99696 0.00000 0.00037 0.00932 0.00969 -0.98727 D26 0.04286 0.00000 -0.00224 -0.00800 -0.01023 0.03263 D27 -2.05282 0.00000 -0.00229 -0.00808 -0.01037 -2.06319 D28 2.14054 0.00000 -0.00228 -0.00812 -0.01039 2.13015 D29 -3.12372 0.00000 -0.00037 -0.00054 -0.00091 -3.12463 D30 1.06379 0.00000 -0.00042 -0.00062 -0.00105 1.06275 D31 -1.02603 0.00000 -0.00041 -0.00066 -0.00107 -1.02710 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.024562 0.001800 NO RMS Displacement 0.006245 0.001200 NO Predicted change in Energy=-2.555526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.281578 -0.253140 -1.792155 2 6 0 0.272513 -0.252817 -0.563789 3 6 0 1.596637 -0.242375 0.201468 4 7 0 -0.906132 -0.227088 0.150222 5 6 0 2.058018 1.186771 0.535643 6 6 0 -1.032351 -0.180611 1.595737 7 6 0 -2.167341 -0.224722 -0.576775 8 1 0 2.317255 -0.705502 -0.477536 9 1 0 1.563335 -0.858217 1.106672 10 1 0 3.057089 1.174788 0.984487 11 1 0 1.379804 1.684588 1.238126 12 1 0 2.101209 1.791943 -0.375623 13 1 0 -0.059910 -0.124838 2.081345 14 1 0 -1.555856 -1.071758 1.970802 15 1 0 -1.614441 0.700667 1.899729 16 1 0 -1.949294 -0.278949 -1.642174 17 1 0 -2.735193 0.691568 -0.364608 18 1 0 -2.781722 -1.085387 -0.279925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228399 0.000000 3 C 2.388310 1.529389 0.000000 4 N 2.276875 1.378288 2.503339 0.000000 5 C 3.263085 2.543460 1.538506 3.306618 0.000000 6 C 3.634484 2.524170 2.976470 1.451759 3.541738 7 C 2.734073 2.440050 3.843631 1.455740 4.591670 8 H 2.465124 2.096029 1.093080 3.318612 2.162044 9 H 3.226796 2.196172 1.095338 2.722386 2.180082 10 H 4.177581 3.491286 2.180457 4.285834 1.095330 11 H 3.760783 2.868192 2.198832 3.172308 1.096028 12 H 3.082204 2.749651 2.173954 3.660205 1.094763 13 H 3.890640 2.669011 2.508366 2.110873 2.931745 14 H 4.266865 3.230750 3.708992 2.109530 4.496744 15 H 4.258479 3.246328 3.752924 2.103142 3.947655 16 H 2.236057 2.469823 3.996746 2.074503 4.790592 17 H 3.468612 3.158770 4.467374 2.110555 4.902096 18 H 3.516145 3.178380 4.484688 2.107022 5.408412 6 7 8 9 10 6 C 0.000000 7 C 2.451521 0.000000 8 H 3.974145 4.511386 0.000000 9 H 2.726887 4.141648 1.761089 0.000000 10 H 4.351350 5.629461 2.494065 2.525736 0.000000 11 H 3.070072 4.418321 3.087854 2.552806 1.771302 12 H 4.194810 4.725242 2.508843 3.083805 1.773270 13 H 1.088378 3.393648 3.540615 2.030457 3.550747 14 H 1.099488 2.753458 4.596682 3.243712 5.224848 15 H 1.099041 2.700947 4.804887 3.627301 4.783895 16 H 3.366678 1.088834 4.443172 4.497807 5.837514 17 H 2.739219 1.098661 5.243261 4.800399 5.966916 18 H 2.719747 1.098330 5.116926 4.566593 6.387396 11 12 13 14 15 11 H 0.000000 12 H 1.770914 0.000000 13 H 2.461263 3.792253 0.000000 14 H 4.092964 5.203904 1.773903 0.000000 15 H 3.220454 4.491566 1.769466 1.774817 0.000000 16 H 4.820218 4.722216 4.178292 3.719803 3.690102 17 H 4.526372 4.960013 3.715689 3.155042 2.526537 18 H 5.224513 5.668439 3.729143 2.562948 3.050151 16 17 18 16 H 0.000000 17 H 1.786537 0.000000 18 H 1.788575 1.779580 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.081072 -1.829529 -0.047515 2 6 0 -0.164928 -0.616462 -0.221868 3 6 0 -1.510907 0.000441 -0.605017 4 7 0 0.920089 0.215425 -0.047565 5 6 0 -2.307439 0.458084 0.629123 6 6 0 0.923202 1.660803 -0.183486 7 6 0 2.199186 -0.368772 0.329002 8 1 0 -2.054806 -0.802671 -1.109010 9 1 0 -1.407491 0.821088 -1.323076 10 1 0 -3.308818 0.794245 0.339324 11 1 0 -1.814338 1.284181 1.154188 12 1 0 -2.417589 -0.370904 1.335629 13 1 0 -0.070412 2.044414 -0.407409 14 1 0 1.604915 1.975983 -0.986483 15 1 0 1.266249 2.130927 0.748819 16 1 0 2.079997 -1.449708 0.383144 17 1 0 2.527408 0.013569 1.305292 18 1 0 2.968155 -0.117431 -0.413860 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7236580 2.0734846 1.5020787 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2800469526 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -327.142027932 A.U. after 9 cycles Convg = 0.5126D-08 -V/T = 2.0097 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000002661 -0.000004983 0.000002342 2 6 0.000005187 0.000010150 0.000002116 3 6 0.000000026 0.000003245 -0.000003248 4 7 0.000008544 -0.000008621 0.000002874 5 6 -0.000003051 0.000005146 -0.000002523 6 6 0.000002247 0.000001940 -0.000010251 7 6 0.000004051 -0.000010338 0.000007830 8 1 -0.000005610 0.000000446 0.000003474 9 1 -0.000002448 -0.000001945 0.000005457 10 1 -0.000001838 0.000004853 -0.000002032 11 1 -0.000002140 0.000001122 -0.000009609 12 1 -0.000001130 -0.000001375 -0.000003454 13 1 -0.000005042 0.000005115 0.000000279 14 1 -0.000004981 0.000003114 0.000002712 15 1 0.000001094 0.000009021 0.000000532 16 1 0.000003121 -0.000008846 0.000000851 17 1 -0.000001692 -0.000003955 -0.000002554 18 1 0.000001001 -0.000004089 0.000005203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010338 RMS 0.000004814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013906 RMS 0.000003739 Search for a local minimum. Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 4 5 6 7 8 9 Trust test= 2.84D-01 RLast= 4.45D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00031 0.00100 0.00226 0.00250 0.00727 Eigenvalues --- 0.01705 0.03924 0.04279 0.04566 0.04772 Eigenvalues --- 0.04860 0.06324 0.06356 0.06609 0.06631 Eigenvalues --- 0.07658 0.10878 0.12772 0.12918 0.13433 Eigenvalues --- 0.13736 0.15828 0.16740 0.17120 0.17831 Eigenvalues --- 0.18312 0.18794 0.20431 0.22160 0.24341 Eigenvalues --- 0.26959 0.30341 0.32522 0.32641 0.32674 Eigenvalues --- 0.33037 0.33297 0.33678 0.33969 0.34363 Eigenvalues --- 0.35071 0.35219 0.35507 0.37679 0.37880 Eigenvalues --- 0.45586 0.54054 0.817181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15570768D-08. Quartic linear search produced a step of -0.30868. Iteration 1 RMS(Cart)= 0.00193530 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32134 0.00000 0.00000 0.00000 0.00000 2.32133 R2 2.89013 -0.00001 -0.00003 -0.00003 -0.00006 2.89007 R3 2.60459 0.00000 0.00002 -0.00001 0.00000 2.60459 R4 2.90736 0.00000 -0.00001 -0.00001 -0.00002 2.90733 R5 2.06562 0.00000 -0.00001 -0.00001 -0.00002 2.06561 R6 2.06989 0.00001 0.00001 0.00001 0.00003 2.06991 R7 2.74343 -0.00001 -0.00001 -0.00003 -0.00003 2.74339 R8 2.75095 -0.00001 0.00000 -0.00002 -0.00002 2.75093 R9 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R10 2.07119 0.00000 0.00000 -0.00001 -0.00001 2.07118 R11 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R12 2.05674 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.07773 0.00000 -0.00006 0.00001 -0.00005 2.07768 R14 2.07689 0.00000 0.00007 0.00001 0.00008 2.07697 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.07617 0.00000 0.00003 0.00000 0.00004 2.07621 R17 2.07554 0.00000 -0.00004 0.00000 -0.00003 2.07551 A1 2.08744 0.00000 0.00001 0.00002 0.00004 2.08748 A2 2.12274 0.00001 -0.00001 0.00001 0.00000 2.12274 A3 2.07264 -0.00001 0.00001 -0.00003 -0.00002 2.07261 A4 1.95483 0.00000 0.00002 0.00001 0.00003 1.95486 A5 1.83078 0.00000 -0.00002 -0.00002 -0.00004 1.83074 A6 1.96422 0.00000 -0.00003 -0.00006 -0.00009 1.96413 A7 1.90794 0.00000 0.00003 0.00002 0.00005 1.90800 A8 1.93038 0.00001 -0.00001 0.00005 0.00004 1.93042 A9 1.87044 0.00000 0.00000 0.00001 0.00001 1.87045 A10 2.20280 0.00001 0.00003 0.00004 0.00007 2.20287 A11 2.07396 0.00000 -0.00004 0.00002 -0.00001 2.07394 A12 2.00631 -0.00001 -0.00005 -0.00006 -0.00010 2.00621 A13 1.93091 0.00000 0.00000 0.00002 0.00002 1.93093 A14 1.95580 0.00000 -0.00002 -0.00001 -0.00003 1.95577 A15 1.92253 0.00000 0.00002 -0.00001 0.00001 1.92254 A16 1.88256 0.00000 -0.00001 0.00002 0.00000 1.88256 A17 1.88721 0.00000 -0.00001 0.00001 0.00000 1.88720 A18 1.88267 0.00000 0.00001 -0.00002 0.00000 1.88267 A19 1.94789 0.00000 0.00000 0.00003 0.00002 1.94791 A20 1.93383 0.00000 -0.00034 0.00000 -0.00034 1.93348 A21 1.92530 0.00000 0.00033 0.00000 0.00033 1.92563 A22 1.89099 0.00000 -0.00009 0.00001 -0.00007 1.89091 A23 1.88464 0.00000 0.00010 -0.00003 0.00007 1.88471 A24 1.87904 0.00000 0.00000 -0.00001 -0.00001 1.87903 A25 1.89133 0.00000 0.00003 -0.00001 0.00001 1.89135 A26 1.93126 0.00000 0.00012 0.00002 0.00014 1.93140 A27 1.92664 0.00000 -0.00014 -0.00002 -0.00015 1.92648 A28 1.91134 0.00000 -0.00011 0.00000 -0.00010 1.91123 A29 1.91500 0.00000 0.00009 0.00002 0.00011 1.91512 A30 1.88833 0.00000 0.00000 -0.00001 -0.00001 1.88832 D1 1.60822 0.00000 0.00020 0.00011 0.00032 1.60853 D2 -0.45945 0.00000 0.00016 0.00010 0.00026 -0.45919 D3 -2.48710 0.00000 0.00018 0.00013 0.00032 -2.48678 D4 -1.50476 0.00000 -0.00011 0.00002 -0.00009 -1.50485 D5 2.71076 0.00000 -0.00016 0.00001 -0.00015 2.71061 D6 0.68312 0.00000 -0.00013 0.00004 -0.00009 0.68302 D7 -3.10439 0.00000 0.00202 0.00013 0.00215 -3.10224 D8 0.01961 0.00000 -0.00122 0.00025 -0.00097 0.01864 D9 0.00798 0.00000 0.00234 0.00023 0.00257 0.01055 D10 3.13198 0.00000 -0.00090 0.00034 -0.00055 3.13142 D11 -3.03367 0.00000 -0.00008 -0.00039 -0.00047 -3.03414 D12 1.14791 0.00000 -0.00005 -0.00041 -0.00046 1.14745 D13 -0.94809 0.00000 -0.00008 -0.00037 -0.00045 -0.94853 D14 -1.01234 0.00000 -0.00007 -0.00039 -0.00046 -1.01280 D15 -3.11395 0.00000 -0.00004 -0.00042 -0.00046 -3.11441 D16 1.07324 0.00000 -0.00006 -0.00038 -0.00044 1.07280 D17 1.04315 0.00000 -0.00005 -0.00035 -0.00040 1.04276 D18 -1.05845 0.00000 -0.00002 -0.00037 -0.00039 -1.05885 D19 3.12874 0.00000 -0.00005 -0.00033 -0.00038 3.12836 D20 0.04217 0.00000 -0.00647 0.00001 -0.00646 0.03571 D21 -2.06681 0.00000 -0.00612 -0.00002 -0.00614 -2.07296 D22 2.13732 0.00000 -0.00612 -0.00001 -0.00613 2.13119 D23 -3.08242 0.00000 -0.00334 -0.00010 -0.00344 -3.08586 D24 1.09178 0.00000 -0.00299 -0.00013 -0.00313 1.08866 D25 -0.98727 0.00000 -0.00299 -0.00012 -0.00311 -0.99038 D26 0.03263 0.00000 0.00316 -0.00012 0.00304 0.03567 D27 -2.06319 0.00000 0.00320 -0.00012 0.00308 -2.06011 D28 2.13015 0.00000 0.00321 -0.00011 0.00310 2.13325 D29 -3.12463 0.00000 0.00028 -0.00002 0.00027 -3.12436 D30 1.06275 0.00000 0.00032 -0.00002 0.00030 1.06305 D31 -1.02710 0.00000 0.00033 -0.00001 0.00032 -1.02678 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.007517 0.001800 NO RMS Displacement 0.001935 0.001200 NO Predicted change in Energy=-3.568809D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.281500 -0.252795 -1.792640 2 6 0 0.272665 -0.253156 -0.564274 3 6 0 1.596872 -0.242556 0.200772 4 7 0 -0.905871 -0.228836 0.149970 5 6 0 2.057478 1.186563 0.536074 6 6 0 -1.031956 -0.180747 1.595426 7 6 0 -2.167185 -0.225916 -0.576824 8 1 0 2.317616 -0.704744 -0.478724 9 1 0 1.563984 -0.859201 1.105461 10 1 0 3.056428 1.174764 0.985189 11 1 0 1.378818 1.683532 1.238715 12 1 0 2.100622 1.792408 -0.374746 13 1 0 -0.059319 -0.128950 2.081069 14 1 0 -1.559184 -1.069546 1.970775 15 1 0 -1.610407 0.703092 1.899084 16 1 0 -1.949388 -0.281732 -1.642192 17 1 0 -2.734046 0.691282 -0.365832 18 1 0 -2.782411 -1.085498 -0.278652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228397 0.000000 3 C 2.388304 1.529357 0.000000 4 N 2.276874 1.378290 2.503296 0.000000 5 C 3.263244 2.543446 1.538495 3.306640 0.000000 6 C 3.634466 2.524199 2.976511 1.451741 3.540673 7 C 2.734042 2.440033 3.843573 1.455730 4.591450 8 H 2.465036 2.095967 1.093072 3.318526 2.162066 9 H 3.226683 2.196090 1.095352 2.722224 2.180112 10 H 4.177857 3.491294 2.180461 4.285732 1.095329 11 H 3.760663 2.867945 2.198792 3.172116 1.096021 12 H 3.082610 2.749851 2.173951 3.660568 1.094762 13 H 3.890644 2.668985 2.508265 2.110869 2.932305 14 H 4.268312 3.232435 3.711807 2.109251 4.497626 15 H 4.256977 3.244765 3.750353 2.103392 3.942705 16 H 2.236142 2.469866 3.996750 2.074505 4.791212 17 H 3.467071 3.157792 4.466536 2.110662 4.900760 18 H 3.517542 3.179286 4.485367 2.106891 5.408379 6 7 8 9 10 6 C 0.000000 7 C 2.451418 0.000000 8 H 3.974457 4.511357 0.000000 9 H 2.727502 4.141588 1.761097 0.000000 10 H 4.350252 5.629203 2.494281 2.525643 0.000000 11 H 3.068324 4.417727 3.087847 2.552946 1.771298 12 H 4.193801 4.725319 2.508718 3.083833 1.773266 13 H 1.088373 3.393655 3.540325 2.029825 3.550846 14 H 1.099463 2.751661 4.600294 3.247643 5.226106 15 H 1.099084 2.702439 4.802639 3.625927 4.778810 16 H 3.366608 1.088834 4.442963 4.497427 5.838040 17 H 2.739357 1.098681 5.242226 4.800184 5.965619 18 H 2.719344 1.098313 5.118133 4.567069 6.387341 11 12 13 14 15 11 H 0.000000 12 H 1.770907 0.000000 13 H 2.462294 3.793151 0.000000 14 H 4.092335 5.204462 1.773832 0.000000 15 H 3.214470 4.486496 1.769544 1.774826 0.000000 16 H 4.820669 4.723458 4.178322 3.718392 3.691263 17 H 4.524908 4.958486 3.716755 3.152864 2.528349 18 H 5.223577 5.668826 3.728068 2.560558 3.052078 16 17 18 16 H 0.000000 17 H 1.786488 0.000000 18 H 1.788633 1.779575 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.080726 -1.829674 -0.046618 2 6 0 -0.164846 -0.616739 -0.221751 3 6 0 -1.510963 -0.000309 -0.605045 4 7 0 0.920168 0.215408 -0.048669 5 6 0 -2.307174 0.458423 0.628883 6 6 0 0.922541 1.660909 -0.183113 7 6 0 2.199259 -0.368245 0.328722 8 1 0 -2.054899 -0.803930 -1.108169 9 1 0 -1.407735 0.819676 -1.323908 10 1 0 -3.308501 0.794680 0.339022 11 1 0 -1.813730 1.284734 1.153272 12 1 0 -2.417454 -0.370029 1.335997 13 1 0 -0.070392 2.043841 -0.411151 14 1 0 1.607426 1.977150 -0.982952 15 1 0 1.261210 2.130741 0.750989 16 1 0 2.080867 -1.449341 0.381398 17 1 0 2.526121 0.013048 1.305901 18 1 0 2.968813 -0.115260 -0.412949 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7234676 2.0738237 1.5021396 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2850236732 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.142027982 A.U. after 7 cycles Convg = 0.4363D-08 -V/T = 2.0097 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001011 -0.000006329 0.000000659 2 6 -0.000001166 0.000002435 0.000001727 3 6 0.000001077 0.000001377 0.000002441 4 7 0.000000214 -0.000007084 -0.000000231 5 6 -0.000000944 0.000001928 -0.000003106 6 6 -0.000000398 0.000006499 0.000000613 7 6 0.000000095 -0.000005663 0.000000841 8 1 0.000002783 -0.000000945 0.000003578 9 1 0.000001373 0.000004292 0.000002655 10 1 -0.000000963 0.000004771 -0.000002514 11 1 -0.000001385 0.000004490 -0.000004562 12 1 -0.000001640 -0.000000296 -0.000004569 13 1 -0.000001226 0.000003091 0.000000924 14 1 -0.000000203 0.000004461 0.000003102 15 1 -0.000000447 0.000003775 -0.000002440 16 1 0.000001265 -0.000008488 0.000000672 17 1 -0.000000371 -0.000004324 -0.000003191 18 1 0.000000926 -0.000003992 0.000003400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008488 RMS 0.000003161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003757 RMS 0.000000952 Search for a local minimum. Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 3 2 4 5 6 7 8 9 10 Trust test= 1.39D+00 RLast= 1.38D-02 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00030 0.00104 0.00231 0.00250 0.00719 Eigenvalues --- 0.01706 0.03910 0.04274 0.04577 0.04771 Eigenvalues --- 0.04861 0.06353 0.06370 0.06606 0.06631 Eigenvalues --- 0.07685 0.10866 0.12778 0.12918 0.13433 Eigenvalues --- 0.13774 0.15750 0.16740 0.17143 0.17828 Eigenvalues --- 0.18311 0.18767 0.20509 0.22206 0.24310 Eigenvalues --- 0.26797 0.30272 0.32522 0.32641 0.32727 Eigenvalues --- 0.33037 0.33246 0.33692 0.33972 0.34356 Eigenvalues --- 0.35112 0.35210 0.35518 0.37678 0.37859 Eigenvalues --- 0.45395 0.52504 0.817291000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.06988837D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00179243 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000315 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32133 0.00000 0.00000 0.00000 0.00000 2.32133 R2 2.89007 0.00000 0.00000 0.00001 0.00001 2.89007 R3 2.60459 0.00000 0.00000 0.00001 0.00001 2.60460 R4 2.90733 0.00000 0.00000 -0.00001 -0.00001 2.90732 R5 2.06561 0.00000 0.00000 0.00001 0.00001 2.06561 R6 2.06991 0.00000 0.00000 0.00000 0.00000 2.06992 R7 2.74339 0.00000 0.00000 0.00000 0.00000 2.74339 R8 2.75093 0.00000 0.00000 0.00001 0.00001 2.75094 R9 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R10 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 R11 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R12 2.05673 0.00000 0.00000 0.00000 0.00000 2.05672 R13 2.07768 0.00000 0.00000 -0.00005 -0.00005 2.07763 R14 2.07697 0.00000 0.00000 0.00006 0.00006 2.07702 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.07621 0.00000 0.00000 0.00004 0.00004 2.07624 R17 2.07551 0.00000 0.00000 -0.00004 -0.00004 2.07547 A1 2.08748 0.00000 0.00000 -0.00001 -0.00001 2.08747 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12272 A3 2.07261 0.00000 0.00000 0.00003 0.00003 2.07264 A4 1.95486 0.00000 0.00000 0.00004 0.00004 1.95490 A5 1.83074 0.00000 0.00000 -0.00001 -0.00001 1.83073 A6 1.96413 0.00000 0.00000 -0.00001 -0.00001 1.96412 A7 1.90800 0.00000 0.00000 0.00000 0.00000 1.90800 A8 1.93042 0.00000 0.00000 -0.00001 -0.00001 1.93041 A9 1.87045 0.00000 0.00000 -0.00002 -0.00002 1.87043 A10 2.20287 0.00000 0.00000 0.00002 0.00001 2.20288 A11 2.07394 0.00000 0.00000 -0.00002 -0.00003 2.07392 A12 2.00621 0.00000 0.00000 -0.00004 -0.00004 2.00616 A13 1.93093 0.00000 0.00000 -0.00001 -0.00001 1.93092 A14 1.95577 0.00000 0.00000 0.00001 0.00001 1.95577 A15 1.92254 0.00000 0.00000 0.00002 0.00002 1.92256 A16 1.88256 0.00000 0.00000 -0.00002 -0.00002 1.88255 A17 1.88720 0.00000 0.00000 -0.00001 -0.00001 1.88719 A18 1.88267 0.00000 0.00000 0.00001 0.00001 1.88268 A19 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A20 1.93348 0.00000 0.00000 -0.00032 -0.00032 1.93316 A21 1.92563 0.00000 0.00000 0.00030 0.00030 1.92593 A22 1.89091 0.00000 0.00000 -0.00011 -0.00011 1.89081 A23 1.88471 0.00000 0.00000 0.00013 0.00013 1.88484 A24 1.87903 0.00000 0.00000 0.00000 0.00000 1.87903 A25 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 A26 1.93140 0.00000 0.00000 0.00013 0.00013 1.93153 A27 1.92648 0.00000 0.00000 -0.00014 -0.00014 1.92634 A28 1.91123 0.00000 0.00000 -0.00011 -0.00011 1.91112 A29 1.91512 0.00000 0.00000 0.00011 0.00011 1.91523 A30 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 D1 1.60853 0.00000 0.00000 0.00013 0.00013 1.60866 D2 -0.45919 0.00000 0.00000 0.00011 0.00011 -0.45909 D3 -2.48678 0.00000 0.00000 0.00014 0.00014 -2.48664 D4 -1.50485 0.00000 0.00000 -0.00022 -0.00022 -1.50507 D5 2.71061 0.00000 0.00000 -0.00024 -0.00024 2.71037 D6 0.68302 0.00000 0.00000 -0.00021 -0.00021 0.68281 D7 -3.10224 0.00000 0.00000 0.00207 0.00207 -3.10016 D8 0.01864 0.00000 0.00000 -0.00114 -0.00114 0.01749 D9 0.01055 0.00000 0.00000 0.00243 0.00243 0.01298 D10 3.13142 0.00000 0.00000 -0.00079 -0.00079 3.13063 D11 -3.03414 0.00000 0.00000 0.00008 0.00008 -3.03406 D12 1.14745 0.00000 0.00000 0.00010 0.00010 1.14755 D13 -0.94853 0.00000 0.00000 0.00007 0.00007 -0.94846 D14 -1.01280 0.00000 0.00000 0.00010 0.00010 -1.01271 D15 -3.11441 0.00000 0.00000 0.00012 0.00012 -3.11429 D16 1.07280 0.00000 0.00000 0.00009 0.00009 1.07289 D17 1.04276 0.00000 0.00000 0.00007 0.00007 1.04283 D18 -1.05885 0.00000 0.00000 0.00009 0.00009 -1.05875 D19 3.12836 0.00000 0.00000 0.00006 0.00006 3.12842 D20 0.03571 0.00000 0.00000 -0.00603 -0.00603 0.02968 D21 -2.07296 0.00000 0.00000 -0.00567 -0.00567 -2.07863 D22 2.13119 0.00000 0.00000 -0.00566 -0.00566 2.12552 D23 -3.08586 0.00000 0.00000 -0.00292 -0.00292 -3.08878 D24 1.08866 0.00000 0.00000 -0.00256 -0.00256 1.08609 D25 -0.99038 0.00000 0.00000 -0.00255 -0.00255 -0.99294 D26 0.03567 0.00000 0.00000 0.00332 0.00332 0.03899 D27 -2.06011 0.00000 0.00000 0.00337 0.00337 -2.05674 D28 2.13325 0.00000 0.00000 0.00338 0.00338 2.13663 D29 -3.12436 0.00000 0.00000 0.00046 0.00046 -3.12390 D30 1.06305 0.00000 0.00000 0.00050 0.00050 1.06355 D31 -1.02678 0.00000 0.00000 0.00051 0.00051 -1.02627 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006665 0.001800 NO RMS Displacement 0.001792 0.001200 NO Predicted change in Energy=-2.534089D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.2284 -DE/DX = 0. ! ! R2 R(2,3) 1.5294 -DE/DX = 0. ! ! R3 R(2,4) 1.3783 -DE/DX = 0. ! ! R4 R(3,5) 1.5385 -DE/DX = 0. ! ! R5 R(3,8) 1.0931 -DE/DX = 0. ! ! R6 R(3,9) 1.0954 -DE/DX = 0. ! ! R7 R(4,6) 1.4517 -DE/DX = 0. ! ! R8 R(4,7) 1.4557 -DE/DX = 0. ! ! R9 R(5,10) 1.0953 -DE/DX = 0. ! ! R10 R(5,11) 1.096 -DE/DX = 0. ! ! R11 R(5,12) 1.0948 -DE/DX = 0. ! ! R12 R(6,13) 1.0884 -DE/DX = 0. ! ! R13 R(6,14) 1.0995 -DE/DX = 0. ! ! R14 R(6,15) 1.0991 -DE/DX = 0. ! ! R15 R(7,16) 1.0888 -DE/DX = 0. ! ! R16 R(7,17) 1.0987 -DE/DX = 0. ! ! R17 R(7,18) 1.0983 -DE/DX = 0. ! ! A1 A(1,2,3) 119.6037 -DE/DX = 0. ! ! A2 A(1,2,4) 121.624 -DE/DX = 0. ! ! A3 A(3,2,4) 118.752 -DE/DX = 0. ! ! A4 A(2,3,5) 112.0051 -DE/DX = 0. ! ! A5 A(2,3,8) 104.8937 -DE/DX = 0. ! ! A6 A(2,3,9) 112.5361 -DE/DX = 0. ! ! A7 A(5,3,8) 109.3201 -DE/DX = 0. ! ! A8 A(5,3,9) 110.6052 -DE/DX = 0. ! ! A9 A(8,3,9) 107.1689 -DE/DX = 0. ! ! A10 A(2,4,6) 126.2149 -DE/DX = 0. ! ! A11 A(2,4,7) 118.8282 -DE/DX = 0. ! ! A12 A(6,4,7) 114.9473 -DE/DX = 0. ! ! A13 A(3,5,10) 110.6342 -DE/DX = 0. ! ! A14 A(3,5,11) 112.0572 -DE/DX = 0. ! ! A15 A(3,5,12) 110.1535 -DE/DX = 0. ! ! A16 A(10,5,11) 107.863 -DE/DX = 0. ! ! A17 A(10,5,12) 108.1288 -DE/DX = 0. ! ! A18 A(11,5,12) 107.869 -DE/DX = 0. ! ! A19 A(4,6,13) 111.6071 -DE/DX = 0. ! ! A20 A(4,6,14) 110.7803 -DE/DX = 0. ! ! A21 A(4,6,15) 110.3305 -DE/DX = 0. ! ! A22 A(13,6,14) 108.3414 -DE/DX = 0. ! ! A23 A(13,6,15) 107.986 -DE/DX = 0. ! ! A24 A(14,6,15) 107.6606 -DE/DX = 0. ! ! A25 A(4,7,16) 108.3661 -DE/DX = 0. ! ! A26 A(4,7,17) 110.6609 -DE/DX = 0. ! ! A27 A(4,7,18) 110.3794 -DE/DX = 0. ! ! A28 A(16,7,17) 109.5057 -DE/DX = 0. ! ! A29 A(16,7,18) 109.7281 -DE/DX = 0. ! ! A30 A(17,7,18) 108.1927 -DE/DX = 0. ! ! D1 D(1,2,3,5) 92.1622 -DE/DX = 0. ! ! D2 D(1,2,3,8) -26.3098 -DE/DX = 0. ! ! D3 D(1,2,3,9) -142.4818 -DE/DX = 0. ! ! D4 D(4,2,3,5) -86.2215 -DE/DX = 0. ! ! D5 D(4,2,3,8) 155.3064 -DE/DX = 0. ! ! D6 D(4,2,3,9) 39.1344 -DE/DX = 0. ! ! D7 D(1,2,4,6) -177.7451 -DE/DX = 0. ! ! D8 D(1,2,4,7) 1.0678 -DE/DX = 0. ! ! D9 D(3,2,4,6) 0.6046 -DE/DX = 0. ! ! D10 D(3,2,4,7) 179.4174 -DE/DX = 0. ! ! D11 D(2,3,5,10) -173.8432 -DE/DX = 0. ! ! D12 D(2,3,5,11) 65.7438 -DE/DX = 0. ! ! D13 D(2,3,5,12) -54.347 -DE/DX = 0. ! ! D14 D(8,3,5,10) -58.0293 -DE/DX = 0. ! ! D15 D(8,3,5,11) -178.4423 -DE/DX = 0. ! ! D16 D(8,3,5,12) 61.4669 -DE/DX = 0. ! ! D17 D(9,3,5,10) 59.7455 -DE/DX = 0. ! ! D18 D(9,3,5,11) -60.6674 -DE/DX = 0. ! ! D19 D(9,3,5,12) 179.2418 -DE/DX = 0. ! ! D20 D(2,4,6,13) 2.0461 -DE/DX = 0. ! ! D21 D(2,4,6,14) -118.7717 -DE/DX = 0. ! ! D22 D(2,4,6,15) 122.1082 -DE/DX = 0. ! ! D23 D(7,4,6,13) -176.8068 -DE/DX = 0. ! ! D24 D(7,4,6,14) 62.3754 -DE/DX = 0. ! ! D25 D(7,4,6,15) -56.7448 -DE/DX = 0. ! ! D26 D(2,4,7,16) 2.0437 -DE/DX = 0. ! ! D27 D(2,4,7,17) -118.0356 -DE/DX = 0. ! ! D28 D(2,4,7,18) 122.2262 -DE/DX = 0. ! ! D29 D(6,4,7,16) -179.0127 -DE/DX = 0. ! ! D30 D(6,4,7,17) 60.9081 -DE/DX = 0. ! ! D31 D(6,4,7,18) -58.8301 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.281484 -0.252730 -1.792566 2 6 0 0.272649 -0.253090 -0.564200 3 6 0 1.596856 -0.242490 0.200846 4 7 0 -0.905886 -0.228770 0.150044 5 6 0 2.057463 1.186629 0.536148 6 6 0 -1.031971 -0.180682 1.595500 7 6 0 -2.167200 -0.225850 -0.576750 8 1 0 2.317601 -0.704678 -0.478650 9 1 0 1.563968 -0.859135 1.105535 10 1 0 3.056413 1.174830 0.985263 11 1 0 1.378803 1.683598 1.238789 12 1 0 2.100607 1.792474 -0.374672 13 1 0 -0.059335 -0.128884 2.081143 14 1 0 -1.559199 -1.069480 1.970849 15 1 0 -1.610422 0.703158 1.899158 16 1 0 -1.949403 -0.281666 -1.642118 17 1 0 -2.734062 0.691347 -0.365759 18 1 0 -2.782426 -1.085432 -0.278578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228397 0.000000 3 C 2.388304 1.529357 0.000000 4 N 2.276874 1.378290 2.503296 0.000000 5 C 3.263244 2.543446 1.538495 3.306640 0.000000 6 C 3.634466 2.524199 2.976511 1.451741 3.540673 7 C 2.734042 2.440033 3.843573 1.455730 4.591450 8 H 2.465036 2.095967 1.093072 3.318526 2.162066 9 H 3.226683 2.196090 1.095352 2.722224 2.180112 10 H 4.177857 3.491294 2.180461 4.285732 1.095329 11 H 3.760663 2.867945 2.198792 3.172116 1.096021 12 H 3.082610 2.749851 2.173951 3.660568 1.094762 13 H 3.890644 2.668985 2.508265 2.110869 2.932305 14 H 4.268312 3.232435 3.711807 2.109251 4.497626 15 H 4.256977 3.244765 3.750353 2.103392 3.942705 16 H 2.236142 2.469866 3.996750 2.074505 4.791212 17 H 3.467071 3.157792 4.466536 2.110662 4.900760 18 H 3.517542 3.179286 4.485367 2.106891 5.408379 6 7 8 9 10 6 C 0.000000 7 C 2.451418 0.000000 8 H 3.974457 4.511357 0.000000 9 H 2.727502 4.141588 1.761097 0.000000 10 H 4.350252 5.629203 2.494281 2.525643 0.000000 11 H 3.068324 4.417727 3.087847 2.552946 1.771298 12 H 4.193801 4.725319 2.508718 3.083833 1.773266 13 H 1.088373 3.393655 3.540325 2.029825 3.550846 14 H 1.099463 2.751661 4.600294 3.247643 5.226106 15 H 1.099084 2.702439 4.802639 3.625927 4.778810 16 H 3.366608 1.088834 4.442963 4.497427 5.838040 17 H 2.739357 1.098681 5.242226 4.800184 5.965619 18 H 2.719344 1.098313 5.118133 4.567069 6.387341 11 12 13 14 15 11 H 0.000000 12 H 1.770907 0.000000 13 H 2.462294 3.793151 0.000000 14 H 4.092335 5.204462 1.773832 0.000000 15 H 3.214470 4.486496 1.769544 1.774826 0.000000 16 H 4.820669 4.723458 4.178322 3.718392 3.691263 17 H 4.524908 4.958486 3.716755 3.152864 2.528349 18 H 5.223577 5.668826 3.728068 2.560558 3.052078 16 17 18 16 H 0.000000 17 H 1.786488 0.000000 18 H 1.788633 1.779575 0.000000 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.080726 -1.829674 -0.046618 2 6 0 -0.164846 -0.616739 -0.221751 3 6 0 -1.510963 -0.000309 -0.605045 4 7 0 0.920168 0.215408 -0.048669 5 6 0 -2.307174 0.458423 0.628883 6 6 0 0.922541 1.660909 -0.183113 7 6 0 2.199259 -0.368245 0.328722 8 1 0 -2.054899 -0.803930 -1.108169 9 1 0 -1.407735 0.819676 -1.323908 10 1 0 -3.308501 0.794680 0.339022 11 1 0 -1.813730 1.284734 1.153272 12 1 0 -2.417454 -0.370029 1.335997 13 1 0 -0.070392 2.043841 -0.411151 14 1 0 1.607426 1.977150 -0.982952 15 1 0 1.261210 2.130741 0.750989 16 1 0 2.080867 -1.449341 0.381398 17 1 0 2.526121 0.013048 1.305901 18 1 0 2.968813 -0.115260 -0.412949 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7234676 2.0738237 1.5021396 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09815 -14.36113 -10.27616 -10.22591 -10.20804 Alpha occ. eigenvalues -- -10.19077 -10.18469 -1.01992 -0.92595 -0.77610 Alpha occ. eigenvalues -- -0.72223 -0.69227 -0.63253 -0.54139 -0.49345 Alpha occ. eigenvalues -- -0.47408 -0.47252 -0.43165 -0.41976 -0.40488 Alpha occ. eigenvalues -- -0.40187 -0.39315 -0.37874 -0.36211 -0.35010 Alpha occ. eigenvalues -- -0.33984 -0.23672 -0.23302 Alpha virt. eigenvalues -- 0.03201 0.08043 0.11134 0.13219 0.14128 Alpha virt. eigenvalues -- 0.14724 0.15875 0.16221 0.16510 0.17730 Alpha virt. eigenvalues -- 0.18356 0.18769 0.20971 0.22471 0.23391 Alpha virt. eigenvalues -- 0.27288 0.33521 0.39889 0.47636 0.50246 Alpha virt. eigenvalues -- 0.50780 0.53779 0.54669 0.55752 0.58332 Alpha virt. eigenvalues -- 0.63475 0.65304 0.65879 0.69016 0.71439 Alpha virt. eigenvalues -- 0.74729 0.77567 0.77782 0.80250 0.83085 Alpha virt. eigenvalues -- 0.84366 0.86689 0.87881 0.88219 0.88741 Alpha virt. eigenvalues -- 0.90166 0.92699 0.95105 0.95601 0.96053 Alpha virt. eigenvalues -- 0.98288 0.99655 1.05792 1.06170 1.08283 Alpha virt. eigenvalues -- 1.16550 1.20482 1.34205 1.39556 1.39760 Alpha virt. eigenvalues -- 1.41073 1.46208 1.51815 1.52599 1.66323 Alpha virt. eigenvalues -- 1.69931 1.73927 1.77813 1.82142 1.86585 Alpha virt. eigenvalues -- 1.88993 1.92353 1.94453 1.95445 1.97253 Alpha virt. eigenvalues -- 2.02543 2.04994 2.08069 2.11546 2.12128 Alpha virt. eigenvalues -- 2.19220 2.25576 2.26581 2.27869 2.30764 Alpha virt. eigenvalues -- 2.32254 2.36959 2.41734 2.48059 2.54205 Alpha virt. eigenvalues -- 2.58986 2.64002 2.68068 2.71814 2.93942 Alpha virt. eigenvalues -- 2.99545 3.17233 3.98155 4.05616 4.15175 Alpha virt. eigenvalues -- 4.24619 4.33332 4.39633 4.56630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.086699 0.582078 -0.082050 -0.094995 -0.002658 0.003082 2 C 0.582078 4.357002 0.349811 0.274795 -0.030083 -0.023811 3 C -0.082050 0.349811 5.226077 -0.113146 0.355407 -0.002425 4 N -0.094995 0.274795 -0.113146 6.984529 0.001547 0.297422 5 C -0.002658 -0.030083 0.355407 0.001547 5.063795 -0.001880 6 C 0.003082 -0.023811 -0.002425 0.297422 -0.001880 4.978013 7 C -0.014189 -0.027390 0.006276 0.292288 -0.000194 -0.058231 8 H 0.003993 -0.028144 0.361758 0.004350 -0.028397 0.000287 9 H 0.003209 -0.024769 0.339612 0.003238 -0.037356 -0.003732 10 H -0.000065 0.003474 -0.028407 -0.000069 0.374448 -0.000001 11 H -0.000011 -0.004126 -0.038012 0.001268 0.377780 0.001263 12 H 0.003524 -0.002836 -0.037289 0.000155 0.378815 -0.000039 13 H 0.000044 -0.006163 0.006954 -0.029552 -0.000834 0.373900 14 H -0.000038 0.000001 -0.000199 -0.046018 0.000076 0.374217 15 H -0.000025 0.001138 -0.000179 -0.045816 0.000022 0.374138 16 H 0.027141 -0.002174 0.001169 -0.037226 -0.000017 0.004731 17 H 0.000724 0.001698 -0.000123 -0.045602 0.000016 -0.002081 18 H 0.000700 0.001034 -0.000150 -0.046272 -0.000003 -0.001130 7 8 9 10 11 12 1 O -0.014189 0.003993 0.003209 -0.000065 -0.000011 0.003524 2 C -0.027390 -0.028144 -0.024769 0.003474 -0.004126 -0.002836 3 C 0.006276 0.361758 0.339612 -0.028407 -0.038012 -0.037289 4 N 0.292288 0.004350 0.003238 -0.000069 0.001268 0.000155 5 C -0.000194 -0.028397 -0.037356 0.374448 0.377780 0.378815 6 C -0.058231 0.000287 -0.003732 -0.000001 0.001263 -0.000039 7 C 5.001742 -0.000151 -0.000216 0.000005 -0.000071 -0.000009 8 H -0.000151 0.546214 -0.031060 -0.004130 0.004743 -0.003311 9 H -0.000216 -0.031060 0.610169 -0.003352 -0.004710 0.005548 10 H 0.000005 -0.004130 -0.003352 0.565862 -0.031146 -0.029105 11 H -0.000071 0.004743 -0.004710 -0.031146 0.575577 -0.029900 12 H -0.000009 -0.003311 0.005548 -0.029105 -0.029900 0.543958 13 H 0.004811 -0.000034 0.001833 0.000069 0.001540 -0.000063 14 H -0.001626 0.000024 0.000161 0.000000 0.000026 -0.000003 15 H -0.002310 -0.000018 0.000253 -0.000012 0.000106 0.000035 16 H 0.368465 -0.000025 -0.000057 0.000000 -0.000003 -0.000014 17 H 0.375639 -0.000001 -0.000005 -0.000001 0.000003 0.000001 18 H 0.376177 0.000009 -0.000007 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 O 0.000044 -0.000038 -0.000025 0.027141 0.000724 0.000700 2 C -0.006163 0.000001 0.001138 -0.002174 0.001698 0.001034 3 C 0.006954 -0.000199 -0.000179 0.001169 -0.000123 -0.000150 4 N -0.029552 -0.046018 -0.045816 -0.037226 -0.045602 -0.046272 5 C -0.000834 0.000076 0.000022 -0.000017 0.000016 -0.000003 6 C 0.373900 0.374217 0.374138 0.004731 -0.002081 -0.001130 7 C 0.004811 -0.001626 -0.002310 0.368465 0.375639 0.376177 8 H -0.000034 0.000024 -0.000018 -0.000025 -0.000001 0.000009 9 H 0.001833 0.000161 0.000253 -0.000057 -0.000005 -0.000007 10 H 0.000069 0.000000 -0.000012 0.000000 -0.000001 0.000000 11 H 0.001540 0.000026 0.000106 -0.000003 0.000003 0.000002 12 H -0.000063 -0.000003 0.000035 -0.000014 0.000001 0.000000 13 H 0.533939 -0.028392 -0.027800 -0.000207 -0.000021 -0.000016 14 H -0.028392 0.588161 -0.047871 -0.000067 -0.001850 0.007053 15 H -0.027800 -0.047871 0.586581 -0.000079 0.007530 -0.002179 16 H -0.000207 -0.000067 -0.000079 0.477589 -0.023854 -0.022666 17 H -0.000021 -0.001850 0.007530 -0.023854 0.584581 -0.044696 18 H -0.000016 0.007053 -0.002179 -0.022666 -0.044696 0.584164 Total atomic charges: 1 1 O -0.517164 2 C 0.578464 3 C -0.345083 4 N -0.400896 5 C -0.450486 6 C -0.313724 7 C -0.321015 8 H 0.173892 9 H 0.141243 10 H 0.152427 11 H 0.145669 12 H 0.170534 13 H 0.169993 14 H 0.156345 15 H 0.156485 16 H 0.207293 17 H 0.148041 18 H 0.147981 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.517164 2 C 0.578464 3 C -0.029948 4 N -0.400896 5 C 0.018144 6 C 0.169099 7 C 0.182300 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.5328 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.4925 Y= 3.5364 Z= -0.1504 Tot= 3.5737 Quadrupole moment (Debye-Ang): XX= -39.4701 YY= -48.6030 ZZ= -43.4792 XY= -0.0513 XZ= 0.7170 YZ= -0.3614 Octapole moment (Debye-Ang**2): XXX= 4.1575 YYY= 10.3978 ZZZ= -0.0967 XYY= 3.1677 XXY= -3.1413 XXZ= -0.4007 XZZ= 0.9405 YZZ= -1.8275 YYZ= -0.1617 XYZ= -0.2015 Hexadecapole moment (Debye-Ang**3): XXXX= -677.6095 YYYY= -363.1988 ZZZZ= -115.8520 XXXY= -0.3130 XXXZ= 2.5457 YYYX= -0.9363 YYYZ= -1.2930 ZZZX= 1.6385 ZZZY= 0.0858 XXYY= -169.4330 XXZZ= -133.4334 YYZZ= -74.0018 XXYZ= -1.5617 YYXZ= 1.1198 ZZXY= 3.3803 N-N= 3.222850236732D+02 E-N=-1.405183589725D+03 KE= 3.240137512818D+02 Atom 9 needs variable 7= 1.0953518881 but is 1.0930716942 Input z-matrix variables are not compatible with final structure. 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C5H11N1O1|PCUSER|04-Jul-2002|0||# B3 LYP/6-31G(D) OPT=CALCFC FREQ=RAMAN||B3LYP/6-31G(d) optimized dmpa||0,1 |O,0.2814844419,-0.2527295009,-1.7925657751|C,0.2726492581,-0.25309049 44,-0.5642002896|C,1.5968563902,-0.2424899102,0.2008457451|N,-0.905886 3185,-0.2287703288,0.1500438344|C,2.0574629133,1.1866285838,0.53614818 36|C,-1.0319714509,-0.1806816077,1.5954995858|C,-2.1671998727,-0.22585 01782,-0.5767499315|H,2.3176011187,-0.7046781832,-0.478650219|H,1.5639 68213,-0.859135147,1.1055350721|H,3.0564130511,1.1748301955,0.98526287 42|H,1.3788030023,1.6835976077,1.2387891135|H,2.1006069345,1.792473726 9,-0.3746721489|H,-0.0593345636,-0.1288843655,2.0811427032|H,-1.559199 2505,-1.0694800094,1.9708488319|H,-1.6104221377,0.7031576705,1.8991576 48|H,-1.9494032291,-0.281666368,-1.6421179666|H,-2.7340617057,0.691347 2389,-0.3657585288|H,-2.7824261668,-1.0854324176,-0.2785777798||Versio n=x86-Win32-G98RevA.3|HF=-327.142028|RMSD=4.363e-009|RMSF=3.161e-006|D ipole=-0.3223392,0.0707862,1.3667087|PG=C01 [X(C5H11N1O1)]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 10 hours 1 minutes 45.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 98. Link1: Proceeding to internal job step number 2. -------------------------------------------------- #N Geom=AllCheck Guess=TCheck RB3LYP/6-31G(d) Freq -------------------------------------------------- 1/10=4,29=7,30=1,38=1121/1,3,6; 2//2; 3/5=1,6=6,7=1,11=2,14=-3,25=1,30=1/1,2,3; 4/5=101,7=1/1; 5/5=2,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ----------------------------- B3LYP/6-31G(d) optimized dmpa ----------------------------- Redundant internal coordinates taken from checkpointfile: gxx.chk Charge = 0 Multiplicity = 1 O,0,0.2814844419,-0.2527295009,-1.7925657751 C,0,0.2726492581,-0.2530904944,-0.5642002896 C,0,1.5968563902,-0.2424899102,0.2008457451 N,0,-0.9058863185,-0.2287703288,0.1500438344 C,0,2.0574629133,1.1866285838,0.5361481836 C,0,-1.0319714509,-0.1806816077,1.5954995858 C,0,-2.1671998727,-0.2258501782,-0.5767499315 H,0,2.3176011187,-0.7046781832,-0.478650219 H,0,1.563968213,-0.859135147,1.1055350721 H,0,3.0564130511,1.1748301955,0.9852628742 H,0,1.3788030023,1.6835976077,1.2387891135 H,0,2.1006069345,1.7924737269,-0.3746721489 H,0,-0.0593345636,-0.1288843655,2.0811427032 H,0,-1.5591992505,-1.0694800094,1.9708488319 H,0,-1.6104221377,0.7031576705,1.899157648 H,0,-1.9494032291,-0.281666368,-1.6421179666 H,0,-2.7340617057,0.6913472389,-0.3657585288 H,0,-2.7824261668,-1.0854324176,-0.2785777798 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.2284 calculate D2E/DX2 analyticall! ! R2 R(2,3) 1.5294 calculate D2E/DX2 analyticall! ! R3 R(2,4) 1.3783 calculate D2E/DX2 analyticall! ! R4 R(3,5) 1.5385 calculate D2E/DX2 analyticall! ! R5 R(3,8) 1.0931 calculate D2E/DX2 analyticall! ! R6 R(3,9) 1.0954 calculate D2E/DX2 analyticall! ! R7 R(4,6) 1.4517 calculate D2E/DX2 analyticall! ! R8 R(4,7) 1.4557 calculate D2E/DX2 analyticall! ! R9 R(5,10) 1.0953 calculate D2E/DX2 analyticall! ! R10 R(5,11) 1.096 calculate D2E/DX2 analyticall! ! R11 R(5,12) 1.0948 calculate D2E/DX2 analyticall! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analyticall! ! R13 R(6,14) 1.0995 calculate D2E/DX2 analyticall! ! R14 R(6,15) 1.0991 calculate D2E/DX2 analyticall! ! R15 R(7,16) 1.0888 calculate D2E/DX2 analyticall! ! R16 R(7,17) 1.0987 calculate D2E/DX2 analyticall! ! R17 R(7,18) 1.0983 calculate D2E/DX2 analyticall! ! A1 A(1,2,3) 119.6037 calculate D2E/DX2 analyticall! ! A2 A(1,2,4) 121.624 calculate D2E/DX2 analyticall! ! A3 A(3,2,4) 118.752 calculate D2E/DX2 analyticall! ! A4 A(2,3,5) 112.0051 calculate D2E/DX2 analyticall! ! A5 A(2,3,8) 104.8937 calculate D2E/DX2 analyticall! ! A6 A(2,3,9) 112.5361 calculate D2E/DX2 analyticall! ! A7 A(5,3,8) 109.3201 calculate D2E/DX2 analyticall! ! A8 A(5,3,9) 110.6052 calculate D2E/DX2 analyticall! ! A9 A(8,3,9) 107.1689 calculate D2E/DX2 analyticall! ! A10 A(2,4,6) 126.2149 calculate D2E/DX2 analyticall! ! A11 A(2,4,7) 118.8282 calculate D2E/DX2 analyticall! ! A12 A(6,4,7) 114.9473 calculate D2E/DX2 analyticall! ! A13 A(3,5,10) 110.6342 calculate D2E/DX2 analyticall! ! A14 A(3,5,11) 112.0572 calculate D2E/DX2 analyticall! ! A15 A(3,5,12) 110.1535 calculate D2E/DX2 analyticall! ! A16 A(10,5,11) 107.863 calculate D2E/DX2 analyticall! ! A17 A(10,5,12) 108.1288 calculate D2E/DX2 analyticall! ! A18 A(11,5,12) 107.869 calculate D2E/DX2 analyticall! ! A19 A(4,6,13) 111.6071 calculate D2E/DX2 analyticall! ! A20 A(4,6,14) 110.7803 calculate D2E/DX2 analyticall! ! A21 A(4,6,15) 110.3305 calculate D2E/DX2 analyticall! ! A22 A(13,6,14) 108.3414 calculate D2E/DX2 analyticall! ! A23 A(13,6,15) 107.986 calculate D2E/DX2 analyticall! ! A24 A(14,6,15) 107.6606 calculate D2E/DX2 analyticall! ! A25 A(4,7,16) 108.3661 calculate D2E/DX2 analyticall! ! A26 A(4,7,17) 110.6609 calculate D2E/DX2 analyticall! ! A27 A(4,7,18) 110.3794 calculate D2E/DX2 analyticall! ! A28 A(16,7,17) 109.5057 calculate D2E/DX2 analyticall! ! A29 A(16,7,18) 109.7281 calculate D2E/DX2 analyticall! ! A30 A(17,7,18) 108.1927 calculate D2E/DX2 analyticall! ! D1 D(1,2,3,5) 92.1622 calculate D2E/DX2 analyticall! ! D2 D(1,2,3,8) -26.3098 calculate D2E/DX2 analyticall! ! D3 D(1,2,3,9) -142.4818 calculate D2E/DX2 analyticall! ! D4 D(4,2,3,5) -86.2215 calculate D2E/DX2 analyticall! ! D5 D(4,2,3,8) 155.3064 calculate D2E/DX2 analyticall! ! D6 D(4,2,3,9) 39.1344 calculate D2E/DX2 analyticall! ! D7 D(1,2,4,6) -177.7451 calculate D2E/DX2 analyticall! ! D8 D(1,2,4,7) 1.0678 calculate D2E/DX2 analyticall! ! D9 D(3,2,4,6) 0.6046 calculate D2E/DX2 analyticall! ! D10 D(3,2,4,7) 179.4174 calculate D2E/DX2 analyticall! ! D11 D(2,3,5,10) -173.8432 calculate D2E/DX2 analyticall! ! D12 D(2,3,5,11) 65.7438 calculate D2E/DX2 analyticall! ! D13 D(2,3,5,12) -54.347 calculate D2E/DX2 analyticall! ! D14 D(8,3,5,10) -58.0293 calculate D2E/DX2 analyticall! ! D15 D(8,3,5,11) -178.4423 calculate D2E/DX2 analyticall! ! D16 D(8,3,5,12) 61.4669 calculate D2E/DX2 analyticall! ! D17 D(9,3,5,10) 59.7455 calculate D2E/DX2 analyticall! ! D18 D(9,3,5,11) -60.6674 calculate D2E/DX2 analyticall! ! D19 D(9,3,5,12) 179.2418 calculate D2E/DX2 analyticall! ! D20 D(2,4,6,13) 2.0461 calculate D2E/DX2 analyticall! ! D21 D(2,4,6,14) -118.7717 calculate D2E/DX2 analyticall! ! D22 D(2,4,6,15) 122.1082 calculate D2E/DX2 analyticall! ! D23 D(7,4,6,13) -176.8068 calculate D2E/DX2 analyticall! ! D24 D(7,4,6,14) 62.3754 calculate D2E/DX2 analyticall! ! D25 D(7,4,6,15) -56.7448 calculate D2E/DX2 analyticall! ! D26 D(2,4,7,16) 2.0437 calculate D2E/DX2 analyticall! ! D27 D(2,4,7,17) -118.0356 calculate D2E/DX2 analyticall! ! D28 D(2,4,7,18) 122.2262 calculate D2E/DX2 analyticall! ! D29 D(6,4,7,16) -179.0127 calculate D2E/DX2 analyticall! ! D30 D(6,4,7,17) 60.9081 calculate D2E/DX2 analyticall! ! D31 D(6,4,7,18) -58.8301 calculate D2E/DX2 analyticall! ----------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 88 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Differentiate once with respect to electric field. Electric Field Step-Size= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.281484 -0.252730 -1.792566 2 6 0 0.272649 -0.253090 -0.564200 3 6 0 1.596856 -0.242490 0.200846 4 7 0 -0.905886 -0.228770 0.150044 5 6 0 2.057463 1.186629 0.536148 6 6 0 -1.031971 -0.180682 1.595500 7 6 0 -2.167200 -0.225850 -0.576750 8 1 0 2.317601 -0.704678 -0.478650 9 1 0 1.563968 -0.859135 1.105535 10 1 0 3.056413 1.174830 0.985263 11 1 0 1.378803 1.683598 1.238789 12 1 0 2.100607 1.792474 -0.374672 13 1 0 -0.059335 -0.128884 2.081143 14 1 0 -1.559199 -1.069480 1.970849 15 1 0 -1.610422 0.703158 1.899158 16 1 0 -1.949403 -0.281666 -1.642118 17 1 0 -2.734062 0.691347 -0.365759 18 1 0 -2.782426 -1.085432 -0.278578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.228397 0.000000 3 C 2.388304 1.529357 0.000000 4 N 2.276874 1.378290 2.503296 0.000000 5 C 3.263244 2.543446 1.538495 3.306640 0.000000 6 C 3.634466 2.524199 2.976511 1.451741 3.540673 7 C 2.734042 2.440033 3.843573 1.455730 4.591450 8 H 2.465036 2.095967 1.093072 3.318526 2.162066 9 H 3.226683 2.196090 1.095352 2.722224 2.180112 10 H 4.177857 3.491294 2.180461 4.285732 1.095329 11 H 3.760663 2.867945 2.198792 3.172116 1.096021 12 H 3.082610 2.749851 2.173951 3.660568 1.094762 13 H 3.890644 2.668985 2.508265 2.110869 2.932305 14 H 4.268312 3.232435 3.711807 2.109251 4.497626 15 H 4.256977 3.244765 3.750353 2.103392 3.942705 16 H 2.236142 2.469866 3.996750 2.074505 4.791212 17 H 3.467071 3.157792 4.466536 2.110662 4.900760 18 H 3.517542 3.179286 4.485367 2.106891 5.408379 6 7 8 9 10 6 C 0.000000 7 C 2.451418 0.000000 8 H 3.974457 4.511357 0.000000 9 H 2.727502 4.141588 1.761097 0.000000 10 H 4.350252 5.629203 2.494281 2.525643 0.000000 11 H 3.068324 4.417727 3.087847 2.552946 1.771298 12 H 4.193801 4.725319 2.508718 3.083833 1.773266 13 H 1.088373 3.393655 3.540325 2.029825 3.550846 14 H 1.099463 2.751661 4.600294 3.247643 5.226106 15 H 1.099084 2.702439 4.802639 3.625927 4.778810 16 H 3.366608 1.088834 4.442963 4.497427 5.838040 17 H 2.739357 1.098681 5.242226 4.800184 5.965619 18 H 2.719344 1.098313 5.118133 4.567069 6.387341 11 12 13 14 15 11 H 0.000000 12 H 1.770907 0.000000 13 H 2.462294 3.793151 0.000000 14 H 4.092335 5.204462 1.773832 0.000000 15 H 3.214470 4.486496 1.769544 1.774826 0.000000 16 H 4.820669 4.723458 4.178322 3.718392 3.691263 17 H 4.524908 4.958486 3.716755 3.152864 2.528349 18 H 5.223577 5.668826 3.728068 2.560558 3.052078 16 17 18 16 H 0.000000 17 H 1.786488 0.000000 18 H 1.788633 1.779575 0.000000 Interatomic angles: O1-C2-C3=119.6037 O1-C2-N4=121.624 C3-O1-N4= 64.8524 C3-C2-N4=118.752 O1-C2-C5=115.3024 O1-C3-C5=110.5349 C2-C3-C5=112.0051 N4-C2-C5=111.4601 N4-C3-C5=107.3768 O1-C2-C6=149.2364 O1-C3-C6= 84.5341 C3-C2-C6= 91.1065 O1-N4-C6=153.5262 C2-N4-C6=126.2149 C3-N4-C6= 93.8306 C5-C2-C6= 88.6419 C5-C3-C6= 98.2221 O1-C2-C7= 90.1172 C3-O1-C7= 97.0111 C3-C2-C7=150.2604 O1-N4-C7= 91.484 C2-N4-C7=118.8282 C3-N4-C7=151.211 C5-C2-C7=134.2334 O1-C7-C6= 88.8241 C2-C7-C6= 62.1339 C3-C6-C7= 89.623 C6-N4-C7=114.9473 O1-C2-H8= 91.9405 O1-C3-H8= 80.9375 C2-C3-H8=104.8937 N4-O1-H8= 88.7343 N4-C2-H8=144.7766 N4-C3-H8=130.4611 O1-H8-C5= 89.4508 C2-H8-C5= 73.3391 C5-C3-H8=109.3201 C6-C2-H8=118.3934 C6-C3-H8=151.934 C7-O1-H8=120.302 C7-C2-H8=168.0149 O1-C2-H9=139.1263 O1-C3-H9=132.0996 C2-C3-H9=112.5361 O1-N4-H9= 79.8564 N4-C2-H9= 96.5259 N4-C3-H9= 89.4172 C2-H9-C5= 71.0688 C5-C3-H9=110.6052 N4-H9-C5= 84.0543 C6-C2-H9= 70.202 C3-H9-C6= 92.1154 C6-N4-H9= 74.7514 C5-H9-C6= 91.6586 C7-C2-H9=126.5094 C7-N4-H9=164.1177 C7-C6-H9=106.0806 O1-H8-H9= 98.1684 C2-H8-H9= 68.7828 H8-C3-H9=107.1689 N4-H9-H8= 92.9931 C5-H8-H9= 66.6104 C6-H9-H8=123.1662 O1-C3-H10=132.1997 C2-C3-H10=139.8229 N4-C3-H10=132.2967 C2-C5-H10=144.2206 C3-C5-H10=110.6342 C6-C3-H10=114.1503 O1-H8-H10=114.7931 C2-H8-H10= 98.6615 H8-C3-H10= 93.2738 H8-C5-H10= 94.2034 C2-H9-H10= 95.1069 H9-C3-H10= 95.1005 N4-H9-H10=109.4471 H9-C5-H10= 95.1204 C6-H9-H10=111.7555 H9-H8-H10= 70.421 O1-C2-H11=128.7322 O1-C3-H11=110.0682 C2-C3-H11= 98.9948 N4-C2-H11= 89.5473 N4-C3-H11= 84.585 C2-C5-H11= 95.7102 C3-C5-H11=112.0572 C6-C2-H11= 69.0278 C6-C3-H11= 70.9158 C7-C2-H11=112.418 H8-C2-H11= 75.1391 H8-C3-H11=136.8217 H8-C5-H11=140.5384 C2-H9-H11= 73.8696 H9-C3-H11= 95.7554 N4-H9-H11= 73.8519 H9-C5-H11= 96.7703 C6-H9-H11= 70.9642 H8-H9-H11= 89.4635 C2-H11-H10= 94.6663 C3-H10-H11= 66.6852 H10-C5-H11=107.863 H8-H10-H11= 91.1404 H9-H10-H11= 70.4174 O1-C2-H12= 93.6649 O1-C3-H12= 84.8751 C2-C3-H12= 94.2837 N4-C2-H12=121.303 N4-C3-H12=102.7776 C2-C5-H12= 88.91 C3-C5-H12=110.1535 C6-C2-H12=105.2637 C6-C3-H12=108.0145 C7-C2-H12=131.0523 O1-H8-H12= 76.5939 C2-H8-H12= 72.7128 H8-C3-H12= 94.499 H8-C5-H12= 95.0978 H9-C2-H12= 76.2317 H9-C3-H12=138.8147 H9-C5-H12=138.2031 H9-H8-H12= 90.745 C2-H12-H10= 98.7465 C3-H12-H10= 66.1611 H10-C5-H12=108.1288 H8-H10-H12= 69.6777 H9-H10-H12= 89.9148 C2-H12-H11= 75.2926 C3-H12-H11= 66.8466 H11-C5-H12=107.869 H8-H12-H11= 90.6772 H9-H11-H12= 89.0899 H10-H11-H12= 60.0808 O1-C2-H13=172.7465 O1-C3-H13=105.2022 C2-C3-H13= 78.6731 O1-N4-H13=124.8819 C2-N4-H13= 97.5847 C3-N4-H13= 65.212 C5-C2-H13= 68.4172 C5-C3-H13= 89.555 N4-H13-C5= 80.1379 C2-C6-H13= 85.4837 C3-H13-C6=104.6803 N4-C6-H13=111.6071 C5-H13-C6=115.5547 C7-C2-H13= 83.1195 C7-N4-H13=143.5266 C7-C6-H13=144.1075 H8-C2-H13= 95.2171 H8-C3-H13=157.0049 H8-C5-H13= 86.6586 C2-H9-H13= 78.2239 C3-H9-H13=102.6182 N4-H13-H9= 82.1834 C5-H9-H13= 88.2216 C6-H13-H9=118.8879 H8-H9-H13=137.9902 H10-C3-H13= 98.2136 H10-C5-H13=115.9444 H10-H9-H13=101.8725 C2-H13-H11= 67.8233 C3-H11-H13= 64.8246 N4-H13-H11= 87.484 C5-H11-H13=104.312 C6-H13-H11=113.8497 H9-H13-H11= 68.4878 H10-H11-H13=112.9986 H12-C2-H13= 88.84 H12-C3-H13=108.0027 H12-C5-H13=135.6499 H12-H11-H13=126.5126 O1-N4-H14=153.3606 C2-N4-H14=134.8423 C3-N4-H14=106.8559 C2-C6-H14=121.1145 C3-C6-H14=124.5199 N4-C6-H14=110.7803 O1-C7-H14=102.1696 C2-C7-H14= 76.7544 C7-N4-H14= 99.4053 C7-C6-H14= 93.7586 H9-N4-H14= 83.4384 H9-C6-H14=108.4601 C2-H13-H14= 91.0812 C3-H13-H14=119.1884 N4-H14-H13= 65.1922 C5-H13-H14=144.6391 H13-C6-H14=108.3414 C7-H14-H13= 94.6935 H9-H13-H14=117.1007 H11-H13-H14=149.6447 O1-N4-H15=152.7258 C2-N4-H15=136.4816 C3-N4-H15=108.689 C2-C6-H15=122.105 C3-C6-H15=127.6602 N4-C6-H15=110.3305 O1-C7-H15=103.0778 C2-C7-H15= 78.06 C7-N4-H15= 97.1268 C7-C6-H15= 90.9117 H9-N4-H15= 96.5816 H9-C6-H15=138.6405 C2-H13-H15= 91.6606 C3-H13-H15=121.5323 N4-H15-H13= 65.392 C5-H13-H15=111.57 H13-C6-H15=107.986 C7-H15-H13= 96.4984 H9-H13-H15=145.1576 H11-H13-H15= 97.508 N4-H15-H14= 65.2544 H14-C6-H15=107.6606 C7-H15-H14= 72.519 H14-H13-H15= 60.1171 C2-O1-H16= 85.7299 C3-O1-H16=119.5617 C3-C2-H16=175.853 O1-H16-N4= 63.6378 C2-N4-H16= 88.9678 C3-N4-H16=121.3524 C5-C2-H16=145.7591 C6-C2-H16= 84.7645 C6-N4-H16=144.8169 O1-H16-C7=105.3506 C2-C7-H16= 78.723 N4-C7-H16=108.3661 C6-C7-H16=140.8355 H8-O1-H16=141.7969 H8-C2-H16=153.2639 H9-C2-H16=149.053 H9-N4-H16=138.9125 H11-C2-H16=128.9895 H12-C2-H16=129.5489 H13-C2-H16=108.7352 H13-N4-H16=173.3465 H14-N4-H16=125.4358 H14-C7-H16=147.7763 H15-N4-H16=124.1388 H15-C7-H16=150.7905 O1-N4-H17=104.3463 C2-N4-H17=128.4391 C3-N4-H17=150.8467 C2-C6-H17= 73.6026 C3-C6-H17=102.704 C6-N4-H17= 98.8387 O1-C7-H17=123.7592 C2-C7-H17=121.6171 N4-C7-H17=110.6609 C6-C7-H17= 93.0598 H9-N4-H17=166.5531 H9-C6-H17=122.8162 H13-N4-H17=123.3881 H13-C6-H17=149.2706 H14-N4-H17= 96.6864 H14-C6-H17=101.7596 H14-C7-H17=101.0783 H15-N4-H17= 73.7367 C6-H15-H17= 89.0056 C7-H17-H15= 86.941 H13-H15-H17=118.6516 H14-H15-H17= 92.5416 O1-H16-H17=118.6336 C2-H16-H17= 94.4185 N4-H16-H17= 65.7847 C6-H17-H16= 93.7399 H16-C7-H17=109.5057 H15-H17-H16=116.5744 O1-N4-H18=106.656 C2-N4-H18=130.4652 C3-N4-H18=153.1727 C2-C6-H18= 74.5441 C3-C6-H18=103.8095 C6-N4-H18= 97.9709 O1-C7-H18=127.9318 C2-C7-H18=123.3656 N4-C7-H18=110.3794 C6-C7-H18= 91.9059 H9-N4-H18=141.753 H9-C6-H18=113.9598 H13-N4-H18=124.2323 H13-C6-H18=153.9748 H14-N4-H18= 74.7923 C6-H14-H18= 86.2276 C7-H18-H14= 88.0528 H13-H14-H18=117.5073 H15-N4-H18= 92.9227 H15-C6-H18= 96.8443 H15-C7-H18= 97.8007 H15-H14-H18= 87.5326 O1-H16-H18=121.4492 C2-H16-H18= 95.2497 N4-H16-H18= 65.6159 C6-H18-H16= 94.3628 H16-C7-H18=109.7281 H14-H18-H16=116.386 N4-H18-H17= 65.1527 C6-H18-H17= 71.5837 H17-C7-H18=108.1927 H14-H18-H17= 91.3657 H15-H17-H18= 88.4446 H16-H17-H18= 60.2076 Stoichiometry C5H11NO Framework group C1[X(C5H11NO)] 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 8 0 -0.080726 -1.829674 -0.046618 2 6 0 -0.164846 -0.616739 -0.221751 3 6 0 -1.510963 -0.000309 -0.605045 4 7 0 0.920168 0.215408 -0.048669 5 6 0 -2.307174 0.458423 0.628883 6 6 0 0.922541 1.660909 -0.183113 7 6 0 2.199259 -0.368245 0.328722 8 1 0 -2.054899 -0.803930 -1.108169 9 1 0 -1.407735 0.819676 -1.323908 10 1 0 -3.308501 0.794680 0.339022 11 1 0 -1.813730 1.284734 1.153272 12 1 0 -2.417454 -0.370029 1.335997 13 1 0 -0.070392 2.043841 -0.411151 14 1 0 1.607426 1.977150 -0.982952 15 1 0 1.261210 2.130741 0.750989 16 1 0 2.080867 -1.449341 0.381398 17 1 0 2.526121 0.013048 1.305901 18 1 0 2.968813 -0.115260 -0.412949 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7234676 2.0738237 1.5021396 Isotopes: O-16,C-12,C-12,N-14,C-12,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1 ,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 127 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2850236732 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 Initial guess read from the checkpoint file: gxx.chk Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.142027982 A.U. after 1 cycles Convg = 0.2407D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 57 IRICut= 57 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 57 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 54 vectors were produced by pass 2. 54 vectors were produced by pass 3. 54 vectors were produced by pass 4. 24 vectors were produced by pass 5. 4 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.40D-15 Conv= 1.00D-12. Inverted reduced A of dimension 304 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09815 -14.36113 -10.27616 -10.22591 -10.20804 Alpha occ. eigenvalues -- -10.19077 -10.18469 -1.01992 -0.92595 -0.77610 Alpha occ. eigenvalues -- -0.72223 -0.69227 -0.63253 -0.54139 -0.49345 Alpha occ. eigenvalues -- -0.47408 -0.47252 -0.43165 -0.41976 -0.40488 Alpha occ. eigenvalues -- -0.40187 -0.39315 -0.37874 -0.36211 -0.35010 Alpha occ. eigenvalues -- -0.33984 -0.23672 -0.23302 Alpha virt. eigenvalues -- 0.03201 0.08043 0.11134 0.13219 0.14128 Alpha virt. eigenvalues -- 0.14724 0.15875 0.16221 0.16510 0.17730 Alpha virt. eigenvalues -- 0.18356 0.18769 0.20971 0.22471 0.23391 Alpha virt. eigenvalues -- 0.27288 0.33521 0.39889 0.47636 0.50246 Alpha virt. eigenvalues -- 0.50780 0.53779 0.54669 0.55752 0.58332 Alpha virt. eigenvalues -- 0.63475 0.65304 0.65879 0.69016 0.71439 Alpha virt. eigenvalues -- 0.74729 0.77567 0.77782 0.80250 0.83085 Alpha virt. eigenvalues -- 0.84366 0.86689 0.87881 0.88219 0.88741 Alpha virt. eigenvalues -- 0.90166 0.92699 0.95105 0.95601 0.96053 Alpha virt. eigenvalues -- 0.98288 0.99655 1.05792 1.06170 1.08283 Alpha virt. eigenvalues -- 1.16550 1.20482 1.34205 1.39556 1.39760 Alpha virt. eigenvalues -- 1.41073 1.46208 1.51815 1.52599 1.66323 Alpha virt. eigenvalues -- 1.69931 1.73927 1.77813 1.82142 1.86585 Alpha virt. eigenvalues -- 1.88993 1.92353 1.94453 1.95445 1.97253 Alpha virt. eigenvalues -- 2.02543 2.04994 2.08069 2.11546 2.12128 Alpha virt. eigenvalues -- 2.19220 2.25576 2.26581 2.27869 2.30764 Alpha virt. eigenvalues -- 2.32254 2.36959 2.41734 2.48059 2.54205 Alpha virt. eigenvalues -- 2.58986 2.64002 2.68068 2.71814 2.93942 Alpha virt. eigenvalues -- 2.99545 3.17233 3.98155 4.05616 4.15175 Alpha virt. eigenvalues -- 4.24619 4.33332 4.39633 4.56630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.086699 0.582078 -0.082050 -0.094995 -0.002658 0.003082 2 C 0.582078 4.357003 0.349811 0.274795 -0.030083 -0.023811 3 C -0.082050 0.349811 5.226077 -0.113146 0.355407 -0.002425 4 N -0.094995 0.274795 -0.113146 6.984528 0.001547 0.297422 5 C -0.002658 -0.030083 0.355407 0.001547 5.063796 -0.001880 6 C 0.003082 -0.023811 -0.002425 0.297422 -0.001880 4.978013 7 C -0.014189 -0.027390 0.006276 0.292288 -0.000194 -0.058231 8 H 0.003993 -0.028144 0.361758 0.004350 -0.028397 0.000287 9 H 0.003209 -0.024769 0.339612 0.003238 -0.037356 -0.003732 10 H -0.000065 0.003474 -0.028407 -0.000069 0.374448 -0.000001 11 H -0.000011 -0.004126 -0.038012 0.001268 0.377780 0.001263 12 H 0.003524 -0.002836 -0.037289 0.000155 0.378815 -0.000039 13 H 0.000044 -0.006163 0.006954 -0.029552 -0.000834 0.373900 14 H -0.000038 0.000001 -0.000199 -0.046018 0.000076 0.374217 15 H -0.000025 0.001138 -0.000179 -0.045816 0.000022 0.374138 16 H 0.027141 -0.002174 0.001169 -0.037226 -0.000017 0.004731 17 H 0.000724 0.001698 -0.000123 -0.045602 0.000016 -0.002081 18 H 0.000700 0.001034 -0.000150 -0.046272 -0.000003 -0.001130 7 8 9 10 11 12 1 O -0.014189 0.003993 0.003209 -0.000065 -0.000011 0.003524 2 C -0.027390 -0.028144 -0.024769 0.003474 -0.004126 -0.002836 3 C 0.006276 0.361758 0.339612 -0.028407 -0.038012 -0.037289 4 N 0.292288 0.004350 0.003238 -0.000069 0.001268 0.000155 5 C -0.000194 -0.028397 -0.037356 0.374448 0.377780 0.378815 6 C -0.058231 0.000287 -0.003732 -0.000001 0.001263 -0.000039 7 C 5.001742 -0.000151 -0.000216 0.000005 -0.000071 -0.000009 8 H -0.000151 0.546213 -0.031060 -0.004130 0.004743 -0.003311 9 H -0.000216 -0.031060 0.610169 -0.003352 -0.004710 0.005548 10 H 0.000005 -0.004130 -0.003352 0.565862 -0.031146 -0.029105 11 H -0.000071 0.004743 -0.004710 -0.031146 0.575577 -0.029900 12 H -0.000009 -0.003311 0.005548 -0.029105 -0.029900 0.543958 13 H 0.004811 -0.000034 0.001833 0.000069 0.001540 -0.000063 14 H -0.001626 0.000024 0.000161 0.000000 0.000026 -0.000003 15 H -0.002310 -0.000018 0.000253 -0.000012 0.000106 0.000035 16 H 0.368465 -0.000025 -0.000057 0.000000 -0.000003 -0.000014 17 H 0.375639 -0.000001 -0.000005 -0.000001 0.000003 0.000001 18 H 0.376177 0.000009 -0.000007 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 O 0.000044 -0.000038 -0.000025 0.027141 0.000724 0.000700 2 C -0.006163 0.000001 0.001138 -0.002174 0.001698 0.001034 3 C 0.006954 -0.000199 -0.000179 0.001169 -0.000123 -0.000150 4 N -0.029552 -0.046018 -0.045816 -0.037226 -0.045602 -0.046272 5 C -0.000834 0.000076 0.000022 -0.000017 0.000016 -0.000003 6 C 0.373900 0.374217 0.374138 0.004731 -0.002081 -0.001130 7 C 0.004811 -0.001626 -0.002310 0.368465 0.375639 0.376177 8 H -0.000034 0.000024 -0.000018 -0.000025 -0.000001 0.000009 9 H 0.001833 0.000161 0.000253 -0.000057 -0.000005 -0.000007 10 H 0.000069 0.000000 -0.000012 0.000000 -0.000001 0.000000 11 H 0.001540 0.000026 0.000106 -0.000003 0.000003 0.000002 12 H -0.000063 -0.000003 0.000035 -0.000014 0.000001 0.000000 13 H 0.533939 -0.028392 -0.027800 -0.000207 -0.000021 -0.000016 14 H -0.028392 0.588161 -0.047871 -0.000067 -0.001850 0.007053 15 H -0.027800 -0.047871 0.586582 -0.000079 0.007530 -0.002179 16 H -0.000207 -0.000067 -0.000079 0.477589 -0.023854 -0.022666 17 H -0.000021 -0.001850 0.007530 -0.023854 0.584581 -0.044696 18 H -0.000016 0.007053 -0.002179 -0.022666 -0.044696 0.584164 Total atomic charges: 1 1 O -0.517164 2 C 0.578464 3 C -0.345083 4 N -0.400895 5 C -0.450487 6 C -0.313724 7 C -0.321015 8 H 0.173892 9 H 0.141243 10 H 0.152427 11 H 0.145669 12 H 0.170534 13 H 0.169993 14 H 0.156345 15 H 0.156485 16 H 0.207293 17 H 0.148041 18 H 0.147981 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.517164 2 C 0.578464 3 C -0.029948 4 N -0.400895 5 C 0.018144 6 C 0.169099 7 C 0.182300 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.5328 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.4925 Y= 3.5364 Z= -0.1504 Tot= 3.5737 Quadrupole moment (Debye-Ang): XX= -39.4701 YY= -48.6030 ZZ= -43.4792 XY= -0.0513 XZ= 0.7170 YZ= -0.3614 Octapole moment (Debye-Ang**2): XXX= 4.1574 YYY= 10.3978 ZZZ= -0.0967 XYY= 3.1677 XXY= -3.1413 XXZ= -0.4007 XZZ= 0.9405 YZZ= -1.8275 YYZ= -0.1617 XYZ= -0.2015 Hexadecapole moment (Debye-Ang**3): XXXX= -677.6095 YYYY= -363.1988 ZZZZ= -115.8520 XXXY= -0.3130 XXXZ= 2.5457 YYYX= -0.9363 YYYZ= -1.2930 ZZZX= 1.6385 ZZZY= 0.0858 XXYY= -169.4330 XXZZ= -133.4334 YYZZ= -74.0018 XXYZ= -1.5617 YYXZ= 1.1198 ZZXY= 3.3803 N-N= 3.222850236732D+02 E-N=-1.405183587553D+03 KE= 3.240137502324D+02 Exact polarizability: 73.250 3.723 65.711 2.122 -0.423 49.708 Approx polarizability: 88.931 8.873 101.783 3.343 -1.487 69.290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001022 -0.000006332 0.000000607 2 6 -0.000001229 0.000002440 0.000001771 3 6 0.000001111 0.000001355 0.000002461 4 7 0.000000197 -0.000007079 -0.000000209 5 6 -0.000000922 0.000001923 -0.000003104 6 6 -0.000000397 0.000006464 0.000000561 7 6 0.000000139 -0.000005686 0.000000862 8 1 0.000002778 -0.000000939 0.000003578 9 1 0.000001371 0.000004300 0.000002645 10 1 -0.000000967 0.000004773 -0.000002516 11 1 -0.000001396 0.000004497 -0.000004553 12 1 -0.000001642 -0.000000291 -0.000004578 13 1 -0.000001221 0.000003094 0.000000931 14 1 -0.000000197 0.000004478 0.000003106 15 1 -0.000000451 0.000003785 -0.000002432 16 1 0.000001261 -0.000008485 0.000000668 17 1 -0.000000380 -0.000004316 -0.000003193 18 1 0.000000924 -0.000003980 0.000003393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008485 RMS 0.000003162 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2850236732 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 The nuclear repulsion energy is now 322.2850236732 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.141792503 A.U. after 9 cycles Convg = 0.7392D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09859 -14.36302 -10.27623 -10.22835 -10.21378 Alpha occ. eigenvalues -- -10.18701 -10.17850 -1.02049 -0.92795 -0.77261 Alpha occ. eigenvalues -- -0.72518 -0.69372 -0.62926 -0.54349 -0.49270 Alpha occ. eigenvalues -- -0.47634 -0.47416 -0.42866 -0.41837 -0.40851 Alpha occ. eigenvalues -- -0.40379 -0.39288 -0.38054 -0.35891 -0.34573 Alpha occ. eigenvalues -- -0.33848 -0.23693 -0.23486 Alpha virt. eigenvalues -- 0.03240 0.07843 0.11044 0.13387 0.13949 Alpha virt. eigenvalues -- 0.14674 0.15949 0.16280 0.16589 0.17365 Alpha virt. eigenvalues -- 0.18233 0.19015 0.21219 0.22263 0.23686 Alpha virt. eigenvalues -- 0.27439 0.33477 0.39937 0.47678 0.49956 Alpha virt. eigenvalues -- 0.50734 0.53785 0.54500 0.56166 0.58442 Alpha virt. eigenvalues -- 0.63668 0.65452 0.65926 0.68998 0.71175 Alpha virt. eigenvalues -- 0.74635 0.77570 0.77769 0.79905 0.83229 Alpha virt. eigenvalues -- 0.84272 0.86563 0.87756 0.88607 0.88759 Alpha virt. eigenvalues -- 0.90169 0.92749 0.94998 0.95736 0.96085 Alpha virt. eigenvalues -- 0.98219 0.99908 1.05866 1.06197 1.08290 Alpha virt. eigenvalues -- 1.16482 1.20588 1.34144 1.39266 1.39548 Alpha virt. eigenvalues -- 1.40978 1.46193 1.51811 1.52723 1.66579 Alpha virt. eigenvalues -- 1.70149 1.73929 1.77813 1.82169 1.86621 Alpha virt. eigenvalues -- 1.89050 1.92351 1.94382 1.95274 1.97375 Alpha virt. eigenvalues -- 2.02731 2.04731 2.07952 2.11378 2.12233 Alpha virt. eigenvalues -- 2.18822 2.25323 2.27003 2.28089 2.31169 Alpha virt. eigenvalues -- 2.32101 2.36842 2.41581 2.48070 2.54212 Alpha virt. eigenvalues -- 2.58935 2.64101 2.68071 2.71827 2.93835 Alpha virt. eigenvalues -- 2.99533 3.17153 3.97962 4.05627 4.15423 Alpha virt. eigenvalues -- 4.24390 4.33145 4.39794 4.56784 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.085468 0.581671 -0.081725 -0.094847 -0.002631 0.003080 2 C 0.581671 4.360144 0.352459 0.269990 -0.030266 -0.023236 3 C -0.081725 0.352459 5.222456 -0.112318 0.355062 -0.002557 4 N -0.094847 0.269990 -0.112318 6.986980 0.001556 0.297983 5 C -0.002631 -0.030266 0.355062 0.001556 5.062180 -0.001828 6 C 0.003080 -0.023236 -0.002557 0.297983 -0.001828 4.977436 7 C -0.014393 -0.026957 0.006346 0.295047 -0.000202 -0.058823 8 H 0.003658 -0.028185 0.362952 0.004347 -0.027679 0.000281 9 H 0.003232 -0.025507 0.339925 0.002995 -0.037120 -0.003764 10 H -0.000062 0.003456 -0.027969 -0.000067 0.376615 -0.000002 11 H -0.000013 -0.004223 -0.038627 0.001272 0.377076 0.001218 12 H 0.003440 -0.002943 -0.037324 0.000138 0.379334 -0.000039 13 H 0.000046 -0.005919 0.007030 -0.029096 -0.000721 0.375322 14 H -0.000039 -0.000063 -0.000187 -0.046547 0.000079 0.372792 15 H -0.000025 0.001107 -0.000157 -0.046132 0.000018 0.373665 16 H 0.028150 -0.001985 0.001179 -0.037648 -0.000018 0.004784 17 H 0.000727 0.001720 -0.000120 -0.046101 0.000017 -0.001998 18 H 0.000711 0.001027 -0.000147 -0.047081 -0.000003 -0.001133 7 8 9 10 11 12 1 O -0.014393 0.003658 0.003232 -0.000062 -0.000013 0.003440 2 C -0.026957 -0.028185 -0.025507 0.003456 -0.004223 -0.002943 3 C 0.006346 0.362952 0.339925 -0.027969 -0.038627 -0.037324 4 N 0.295047 0.004347 0.002995 -0.000067 0.001272 0.000138 5 C -0.000202 -0.027679 -0.037120 0.376615 0.377076 0.379334 6 C -0.058823 0.000281 -0.003764 -0.000002 0.001218 -0.000039 7 C 5.000221 -0.000154 -0.000225 0.000005 -0.000073 -0.000009 8 H -0.000154 0.539241 -0.030887 -0.004081 0.004723 -0.003352 9 H -0.000225 -0.030887 0.610419 -0.003297 -0.004790 0.005520 10 H 0.000005 -0.004081 -0.003297 0.551718 -0.030595 -0.028026 11 H -0.000073 0.004723 -0.004790 -0.030595 0.579807 -0.030172 12 H -0.000009 -0.003352 0.005520 -0.028026 -0.030172 0.540861 13 H 0.004794 -0.000045 0.001957 0.000062 0.001541 -0.000065 14 H -0.001849 0.000024 0.000154 0.000000 0.000031 -0.000003 15 H -0.002455 -0.000017 0.000266 -0.000012 0.000098 0.000035 16 H 0.367619 -0.000025 -0.000058 0.000000 -0.000003 -0.000014 17 H 0.374914 -0.000001 -0.000006 0.000000 0.000004 0.000001 18 H 0.374391 0.000009 -0.000007 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 O 0.000046 -0.000039 -0.000025 0.028150 0.000727 0.000711 2 C -0.005919 -0.000063 0.001107 -0.001985 0.001720 0.001027 3 C 0.007030 -0.000187 -0.000157 0.001179 -0.000120 -0.000147 4 N -0.029096 -0.046547 -0.046132 -0.037648 -0.046101 -0.047081 5 C -0.000721 0.000079 0.000018 -0.000018 0.000017 -0.000003 6 C 0.375322 0.372792 0.373665 0.004784 -0.001998 -0.001133 7 C 0.004794 -0.001849 -0.002455 0.367619 0.374914 0.374391 8 H -0.000045 0.000024 -0.000017 -0.000025 -0.000001 0.000009 9 H 0.001957 0.000154 0.000266 -0.000058 -0.000006 -0.000007 10 H 0.000062 0.000000 -0.000012 0.000000 0.000000 0.000000 11 H 0.001541 0.000031 0.000098 -0.000003 0.000004 0.000002 12 H -0.000065 -0.000003 0.000035 -0.000014 0.000001 0.000000 13 H 0.524102 -0.028164 -0.027293 -0.000204 -0.000024 -0.000019 14 H -0.028164 0.597113 -0.049128 -0.000070 -0.001920 0.007327 15 H -0.027293 -0.049128 0.591174 -0.000082 0.007712 -0.002265 16 H -0.000204 -0.000070 -0.000082 0.479554 -0.024005 -0.023084 17 H -0.000024 -0.001920 0.007712 -0.024005 0.591715 -0.046387 18 H -0.000019 0.007327 -0.002265 -0.023084 -0.046387 0.596605 Total atomic charges: 1 1 O -0.516447 2 C 0.577711 3 C -0.346278 4 N -0.400472 5 C -0.451469 6 C -0.313184 7 C -0.318197 8 H 0.179191 9 H 0.141194 10 H 0.162254 11 H 0.142725 12 H 0.172620 13 H 0.176697 14 H 0.150448 15 H 0.153491 16 H 0.205909 17 H 0.143753 18 H 0.140054 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.516447 2 C 0.577711 3 C -0.025894 4 N -0.400472 5 C 0.026130 6 C 0.167454 7 C 0.171518 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.5344 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.1410 Y= 3.5184 Z= -0.1603 Tot= 3.5249 Quadrupole moment (Debye-Ang): XX= -39.4404 YY= -48.6102 ZZ= -43.5037 XY= -0.1498 XZ= 0.7129 YZ= -0.3515 Octapole moment (Debye-Ang**2): XXX= 0.6705 YYY= 10.2952 ZZZ= -0.1300 XYY= 2.6317 XXY= -3.0334 XXZ= -0.3520 XZZ= 0.5409 YZZ= -1.9095 YYZ= -0.1918 XYZ= -0.1823 Hexadecapole moment (Debye-Ang**3): XXXX= -676.0419 YYYY= -363.3750 ZZZZ= -115.9430 XXXY= -1.3420 XXXZ= 2.1101 YYYX= -1.3719 YYYZ= -1.2735 ZZZX= 1.5397 ZZZY= 0.1187 XXYY= -169.5574 XXZZ= -133.4780 YYZZ= -74.1038 XXYZ= -1.3171 YYXZ= 1.2115 ZZXY= 3.2771 N-N= 3.222850236732D+02 E-N=-1.405179346416D+03 KE= 3.240136779927D+02 Exact polarizability: 73.166 3.716 65.775 2.043 -0.423 49.758 Approx polarizability: 88.822 8.707 101.583 3.262 -1.504 69.382 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001291420 0.000459513 0.000084012 2 6 -0.002642630 -0.001024492 -0.000454868 3 6 0.000279549 -0.000180830 -0.000037836 4 7 0.002030404 0.000501892 0.000269888 5 6 -0.000159452 -0.000019894 0.000187332 6 6 -0.000237641 -0.000316015 0.000154191 7 6 -0.001008134 0.000385859 -0.000142905 8 1 0.000002774 0.000103909 0.000037598 9 1 -0.000001274 -0.000023927 -0.000064156 10 1 0.000290164 -0.000161598 0.000029667 11 1 -0.000012478 0.000105547 0.000049850 12 1 -0.000128073 0.000063247 -0.000066748 13 1 0.000119180 -0.000097434 0.000070454 14 1 0.000081469 0.000086115 -0.000216376 15 1 -0.000058892 0.000096584 0.000125353 16 1 -0.000261898 -0.000123731 -0.000013703 17 1 0.000131496 0.000047034 0.000204121 18 1 0.000284016 0.000098219 -0.000215874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002642630 RMS 0.000555763 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2850236732 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 The nuclear repulsion energy is now 322.2850236732 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.142524892 A.U. after 9 cycles Convg = 0.7074D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09772 -14.35928 -10.27609 -10.22351 -10.20232 Alpha occ. eigenvalues -- -10.19454 -10.19089 -1.01937 -0.92398 -0.77982 Alpha occ. eigenvalues -- -0.71926 -0.69103 -0.63560 -0.53933 -0.49466 Alpha occ. eigenvalues -- -0.47313 -0.46985 -0.43449 -0.42167 -0.40292 Alpha occ. eigenvalues -- -0.39872 -0.39358 -0.37678 -0.36446 -0.35422 Alpha occ. eigenvalues -- -0.34088 -0.23667 -0.23101 Alpha virt. eigenvalues -- 0.03149 0.08125 0.11256 0.12888 0.13990 Alpha virt. eigenvalues -- 0.14972 0.15367 0.16468 0.16487 0.17926 Alpha virt. eigenvalues -- 0.18638 0.18851 0.20696 0.22740 0.23116 Alpha virt. eigenvalues -- 0.27174 0.33565 0.39839 0.47558 0.50529 Alpha virt. eigenvalues -- 0.50789 0.53734 0.54779 0.55397 0.58288 Alpha virt. eigenvalues -- 0.63268 0.65161 0.65840 0.69047 0.71686 Alpha virt. eigenvalues -- 0.74823 0.77546 0.77797 0.80596 0.82920 Alpha virt. eigenvalues -- 0.84484 0.86653 0.87563 0.88008 0.89016 Alpha virt. eigenvalues -- 0.90221 0.92683 0.94854 0.95715 0.96079 Alpha virt. eigenvalues -- 0.98287 0.99584 1.05728 1.06149 1.08285 Alpha virt. eigenvalues -- 1.16618 1.20379 1.34258 1.39740 1.40068 Alpha virt. eigenvalues -- 1.41150 1.46243 1.51782 1.52520 1.66065 Alpha virt. eigenvalues -- 1.69711 1.73917 1.77807 1.82116 1.86532 Alpha virt. eigenvalues -- 1.88935 1.92335 1.94508 1.95606 1.97174 Alpha virt. eigenvalues -- 2.02366 2.05240 2.08180 2.11721 2.12045 Alpha virt. eigenvalues -- 2.19615 2.25804 2.26138 2.27649 2.30344 Alpha virt. eigenvalues -- 2.32443 2.37074 2.41894 2.48054 2.54199 Alpha virt. eigenvalues -- 2.59029 2.63906 2.68066 2.71813 2.94050 Alpha virt. eigenvalues -- 2.99558 3.17312 3.98343 4.05599 4.14906 Alpha virt. eigenvalues -- 4.24858 4.33510 4.39483 4.56483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.087975 0.582413 -0.082392 -0.095152 -0.002687 0.003084 2 C 0.582413 4.354369 0.346848 0.279477 -0.029896 -0.024393 3 C -0.082392 0.346848 5.230306 -0.113955 0.355608 -0.002294 4 N -0.095152 0.279477 -0.113955 6.982273 0.001537 0.296861 5 C -0.002687 -0.029896 0.355608 0.001537 5.065862 -0.001930 6 C 0.003084 -0.024393 -0.002294 0.296861 -0.001930 4.978816 7 C -0.013991 -0.027817 0.006205 0.289366 -0.000186 -0.057643 8 H 0.004338 -0.028085 0.360452 0.004352 -0.029132 0.000293 9 H 0.003186 -0.024016 0.339253 0.003478 -0.037593 -0.003695 10 H -0.000069 0.003489 -0.028834 -0.000070 0.372001 0.000000 11 H -0.000008 -0.004027 -0.037403 0.001264 0.378456 0.001312 12 H 0.003611 -0.002720 -0.037263 0.000171 0.378279 -0.000039 13 H 0.000043 -0.006414 0.006885 -0.030010 -0.000948 0.372327 14 H -0.000037 0.000064 -0.000212 -0.045488 0.000074 0.375548 15 H -0.000024 0.001169 -0.000200 -0.045498 0.000025 0.374597 16 H 0.026156 -0.002352 0.001159 -0.036835 -0.000016 0.004681 17 H 0.000721 0.001678 -0.000126 -0.045103 0.000015 -0.002162 18 H 0.000690 0.001040 -0.000154 -0.045470 -0.000003 -0.001129 7 8 9 10 11 12 1 O -0.013991 0.004338 0.003186 -0.000069 -0.000008 0.003611 2 C -0.027817 -0.028085 -0.024016 0.003489 -0.004027 -0.002720 3 C 0.006205 0.360452 0.339253 -0.028834 -0.037403 -0.037263 4 N 0.289366 0.004352 0.003478 -0.000070 0.001264 0.000171 5 C -0.000186 -0.029132 -0.037593 0.372001 0.378456 0.378279 6 C -0.057643 0.000293 -0.003695 0.000000 0.001312 -0.000039 7 C 5.003789 -0.000148 -0.000207 0.000005 -0.000069 -0.000009 8 H -0.000148 0.553306 -0.031233 -0.004177 0.004764 -0.003270 9 H -0.000207 -0.031233 0.609932 -0.003409 -0.004633 0.005578 10 H 0.000005 -0.004177 -0.003409 0.580387 -0.031699 -0.030206 11 H -0.000069 0.004764 -0.004633 -0.031699 0.571362 -0.029628 12 H -0.000009 -0.003270 0.005578 -0.030206 -0.029628 0.547076 13 H 0.004827 -0.000023 0.001714 0.000076 0.001546 -0.000061 14 H -0.001412 0.000025 0.000168 0.000000 0.000020 -0.000003 15 H -0.002167 -0.000018 0.000240 -0.000013 0.000115 0.000035 16 H 0.369252 -0.000024 -0.000055 0.000000 -0.000003 -0.000014 17 H 0.376300 -0.000001 -0.000005 -0.000001 0.000003 0.000001 18 H 0.377767 0.000009 -0.000007 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 O 0.000043 -0.000037 -0.000024 0.026156 0.000721 0.000690 2 C -0.006414 0.000064 0.001169 -0.002352 0.001678 0.001040 3 C 0.006885 -0.000212 -0.000200 0.001159 -0.000126 -0.000154 4 N -0.030010 -0.045488 -0.045498 -0.036835 -0.045103 -0.045470 5 C -0.000948 0.000074 0.000025 -0.000016 0.000015 -0.000003 6 C 0.372327 0.375548 0.374597 0.004681 -0.002162 -0.001129 7 C 0.004827 -0.001412 -0.002167 0.369252 0.376300 0.377767 8 H -0.000023 0.000025 -0.000018 -0.000024 -0.000001 0.000009 9 H 0.001714 0.000168 0.000240 -0.000055 -0.000005 -0.000007 10 H 0.000076 0.000000 -0.000013 0.000000 -0.000001 0.000000 11 H 0.001546 0.000020 0.000115 -0.000003 0.000003 0.000002 12 H -0.000061 -0.000003 0.000035 -0.000014 0.000001 0.000000 13 H 0.543933 -0.028615 -0.028305 -0.000211 -0.000019 -0.000012 14 H -0.028615 0.579317 -0.046627 -0.000064 -0.001782 0.006790 15 H -0.028305 -0.046627 0.581993 -0.000076 0.007353 -0.002097 16 H -0.000211 -0.000064 -0.000076 0.475686 -0.023705 -0.022248 17 H -0.000019 -0.001782 0.007353 -0.023705 0.577558 -0.043052 18 H -0.000012 0.006790 -0.002097 -0.022248 -0.043052 0.572019 Total atomic charges: 1 1 O -0.517858 2 C 0.579173 3 C -0.343882 4 N -0.401199 5 C -0.449465 6 C -0.314235 7 C -0.323862 8 H 0.168571 9 H 0.141305 10 H 0.142518 11 H 0.148626 12 H 0.168461 13 H 0.163265 14 H 0.162235 15 H 0.159498 16 H 0.208668 17 H 0.152327 18 H 0.155855 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.517858 2 C 0.579173 3 C -0.034006 4 N -0.401199 5 C 0.010140 6 C 0.170763 7 C 0.192988 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.5361 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.8443 Y= 3.5546 Z= -0.1402 Tot= 3.6562 Quadrupole moment (Debye-Ang): XX= -39.5048 YY= -48.5963 ZZ= -43.4554 XY= 0.0481 XZ= 0.7210 YZ= -0.3712 Octapole moment (Debye-Ang**2): XXX= 7.6482 YYY= 10.5007 ZZZ= -0.0629 XYY= 3.7053 XXY= -3.2519 XXZ= -0.4477 XZZ= 1.3394 YZZ= -1.7454 YYZ= -0.1309 XYZ= -0.2204 Hexadecapole moment (Debye-Ang**3): XXXX= -679.2820 YYYY= -363.0267 ZZZZ= -115.7647 XXXY= 0.7274 XXXZ= 2.9848 YYYX= -0.4964 YYYZ= -1.3111 ZZZX= 1.7367 ZZZY= 0.0530 XXYY= -169.3179 XXZZ= -133.3965 YYZZ= -73.9016 XXYZ= -1.8065 YYXZ= 1.0283 ZZXY= 3.4832 N-N= 3.222850236732D+02 E-N=-1.405187316665D+03 KE= 3.240138434964D+02 Exact polarizability: 73.288 3.821 65.850 2.155 -0.400 49.622 Approx polarizability: 89.092 9.041 101.998 3.428 -1.470 69.205 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001289245 -0.000477090 -0.000091330 2 6 0.002631593 0.001027863 0.000454057 3 6 -0.000282939 0.000194917 0.000030118 4 7 -0.002014620 -0.000496020 -0.000281276 5 6 0.000176199 0.000008893 -0.000167990 6 6 0.000240579 0.000312855 -0.000133952 7 6 0.000998405 -0.000386831 0.000138138 8 1 -0.000018363 -0.000105339 -0.000043094 9 1 -0.000002217 0.000034482 0.000070626 10 1 -0.000327108 0.000164994 -0.000023197 11 1 0.000019115 -0.000109507 -0.000041678 12 1 0.000126882 -0.000075371 0.000068377 13 1 -0.000137936 0.000102668 -0.000066647 14 1 -0.000070190 -0.000076912 0.000218272 15 1 0.000064125 -0.000099534 -0.000115496 16 1 0.000256805 0.000117190 -0.000006065 17 1 -0.000115248 -0.000049109 -0.000204178 18 1 -0.000255838 -0.000088147 0.000195317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631593 RMS 0.000553617 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2850236732 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 The nuclear repulsion energy is now 322.2850236732 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.139516348 A.U. after 10 cycles Convg = 0.4328D-08 -V/T = 2.0096 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.03D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09684 -14.36138 -10.27539 -10.23002 -10.20728 Alpha occ. eigenvalues -- -10.19108 -10.18604 -1.01874 -0.92630 -0.77666 Alpha occ. eigenvalues -- -0.72426 -0.69294 -0.63317 -0.54251 -0.49387 Alpha occ. eigenvalues -- -0.47543 -0.47399 -0.43247 -0.42031 -0.40682 Alpha occ. eigenvalues -- -0.40333 -0.39297 -0.37840 -0.36227 -0.35073 Alpha occ. eigenvalues -- -0.33942 -0.23534 -0.23284 Alpha virt. eigenvalues -- 0.03237 0.07704 0.10902 0.13020 0.13921 Alpha virt. eigenvalues -- 0.14621 0.15737 0.15917 0.16290 0.17699 Alpha virt. eigenvalues -- 0.18474 0.18689 0.20788 0.22421 0.23288 Alpha virt. eigenvalues -- 0.27261 0.33572 0.39886 0.47473 0.50076 Alpha virt. eigenvalues -- 0.50688 0.53765 0.54695 0.55640 0.58252 Alpha virt. eigenvalues -- 0.63329 0.65189 0.65793 0.69012 0.71444 Alpha virt. eigenvalues -- 0.74718 0.77461 0.77765 0.80072 0.83012 Alpha virt. eigenvalues -- 0.84286 0.86712 0.87704 0.88097 0.88548 Alpha virt. eigenvalues -- 0.90167 0.92645 0.95086 0.95617 0.95868 Alpha virt. eigenvalues -- 0.98168 0.99394 1.05721 1.06172 1.08451 Alpha virt. eigenvalues -- 1.16727 1.20492 1.34190 1.39460 1.39783 Alpha virt. eigenvalues -- 1.41070 1.46153 1.51787 1.52499 1.66335 Alpha virt. eigenvalues -- 1.69923 1.73957 1.77856 1.82226 1.86509 Alpha virt. eigenvalues -- 1.89024 1.92314 1.94392 1.95395 1.97205 Alpha virt. eigenvalues -- 2.02512 2.04887 2.07970 2.11527 2.12128 Alpha virt. eigenvalues -- 2.19045 2.25411 2.26505 2.27819 2.30680 Alpha virt. eigenvalues -- 2.32288 2.36907 2.41629 2.48011 2.54112 Alpha virt. eigenvalues -- 2.58934 2.63991 2.68167 2.71802 2.93992 Alpha virt. eigenvalues -- 2.99727 3.17282 3.98074 4.05764 4.15136 Alpha virt. eigenvalues -- 4.24614 4.33080 4.39598 4.56650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.076056 0.583184 -0.081801 -0.094711 -0.002683 0.003133 2 C 0.583184 4.359115 0.348564 0.270182 -0.030069 -0.023405 3 C -0.081801 0.348564 5.229999 -0.114616 0.355300 -0.002577 4 N -0.094711 0.270182 -0.114616 6.989902 0.001647 0.299945 5 C -0.002683 -0.030069 0.355300 0.001647 5.065358 -0.001846 6 C 0.003133 -0.023405 -0.002577 0.299945 -0.001846 4.975611 7 C -0.013962 -0.026817 0.006274 0.291036 -0.000192 -0.058369 8 H 0.003982 -0.027539 0.363004 0.004288 -0.027962 0.000273 9 H 0.003222 -0.024800 0.337403 0.003483 -0.038134 -0.003980 10 H -0.000065 0.003451 -0.028482 -0.000073 0.373751 0.000000 11 H -0.000009 -0.004140 -0.038424 0.001277 0.376114 0.001213 12 H 0.003500 -0.002631 -0.036784 0.000166 0.379923 -0.000043 13 H 0.000043 -0.005974 0.006909 -0.029593 -0.000770 0.373140 14 H -0.000038 -0.000033 -0.000199 -0.046446 0.000077 0.373210 15 H -0.000024 0.001114 -0.000179 -0.046291 0.000015 0.372731 16 H 0.026870 -0.001986 0.001173 -0.036874 -0.000017 0.004718 17 H 0.000722 0.001678 -0.000125 -0.045876 0.000016 -0.002277 18 H 0.000697 0.001029 -0.000151 -0.046504 -0.000003 -0.001250 7 8 9 10 11 12 1 O -0.013962 0.003982 0.003222 -0.000065 -0.000009 0.003500 2 C -0.026817 -0.027539 -0.024800 0.003451 -0.004140 -0.002631 3 C 0.006274 0.363004 0.337403 -0.028482 -0.038424 -0.036784 4 N 0.291036 0.004288 0.003483 -0.000073 0.001277 0.000166 5 C -0.000192 -0.027962 -0.038134 0.373751 0.376114 0.379923 6 C -0.058369 0.000273 -0.003980 0.000000 0.001213 -0.000043 7 C 5.002847 -0.000149 -0.000221 0.000005 -0.000072 -0.000009 8 H -0.000149 0.537498 -0.030924 -0.004163 0.004739 -0.003246 9 H -0.000221 -0.030924 0.618579 -0.003326 -0.004767 0.005539 10 H 0.000005 -0.004163 -0.003326 0.570190 -0.032133 -0.028663 11 H -0.000072 0.004739 -0.004767 -0.032133 0.585168 -0.029873 12 H -0.000009 -0.003246 0.005539 -0.028663 -0.029873 0.535426 13 H 0.004838 -0.000050 0.001884 0.000068 0.001514 -0.000061 14 H -0.001491 0.000025 0.000170 0.000000 0.000028 -0.000003 15 H -0.002227 -0.000018 0.000269 -0.000013 0.000119 0.000035 16 H 0.369307 -0.000024 -0.000057 0.000000 -0.000003 -0.000014 17 H 0.375108 -0.000001 -0.000005 -0.000001 0.000003 0.000001 18 H 0.375994 0.000009 -0.000008 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 O 0.000043 -0.000038 -0.000024 0.026870 0.000722 0.000697 2 C -0.005974 -0.000033 0.001114 -0.001986 0.001678 0.001029 3 C 0.006909 -0.000199 -0.000179 0.001173 -0.000125 -0.000151 4 N -0.029593 -0.046446 -0.046291 -0.036874 -0.045876 -0.046504 5 C -0.000770 0.000077 0.000015 -0.000017 0.000016 -0.000003 6 C 0.373140 0.373210 0.372731 0.004718 -0.002277 -0.001250 7 C 0.004838 -0.001491 -0.002227 0.369307 0.375108 0.375994 8 H -0.000050 0.000025 -0.000018 -0.000024 -0.000001 0.000009 9 H 0.001884 0.000170 0.000269 -0.000057 -0.000005 -0.000008 10 H 0.000068 0.000000 -0.000013 0.000000 -0.000001 0.000000 11 H 0.001514 0.000028 0.000119 -0.000003 0.000003 0.000002 12 H -0.000061 -0.000003 0.000035 -0.000014 0.000001 0.000000 13 H 0.539710 -0.028989 -0.028405 -0.000205 -0.000019 -0.000013 14 H -0.028989 0.595822 -0.049416 -0.000069 -0.001901 0.007190 15 H -0.028405 -0.049416 0.595824 -0.000084 0.007726 -0.002239 16 H -0.000205 -0.000069 -0.000084 0.467725 -0.023352 -0.022077 17 H -0.000019 -0.001901 0.007726 -0.023352 0.587836 -0.045273 18 H -0.000013 0.007190 -0.002239 -0.022077 -0.045273 0.585854 Total atomic charges: 1 1 O -0.508113 2 C 0.579079 3 C -0.345288 4 N -0.400941 5 C -0.450524 6 C -0.310228 7 C -0.321899 8 H 0.180257 9 H 0.135672 10 H 0.149452 11 H 0.139245 12 H 0.176736 13 H 0.165976 14 H 0.152063 15 H 0.151062 16 H 0.214969 17 H 0.145740 18 H 0.146743 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.508113 2 C 0.579079 3 C -0.029359 4 N -0.400941 5 C 0.014909 6 C 0.158872 7 C 0.185553 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.6502 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.4745 Y= 3.2200 Z= -0.1484 Tot= 3.2582 Quadrupole moment (Debye-Ang): XX= -39.5353 YY= -48.6531 ZZ= -43.5218 XY= -0.0631 XZ= 0.7262 YZ= -0.3694 Octapole moment (Debye-Ang**2): XXX= 4.1712 YYY= 8.8895 ZZZ= -0.0853 XYY= 3.1206 XXY= -4.0486 XXZ= -0.3916 XZZ= 0.8375 YZZ= -2.1555 YYZ= -0.1657 XYZ= -0.2017 Hexadecapole moment (Debye-Ang**3): XXXX= -678.5223 YYYY= -363.9329 ZZZZ= -116.0170 XXXY= -0.0884 XXXZ= 2.6546 YYYX= -1.4887 YYYZ= -1.2940 ZZZX= 1.5830 ZZZY= 0.0735 XXYY= -169.7852 XXZZ= -133.5195 YYZZ= -74.2535 XXYZ= -1.7064 YYXZ= 1.2806 ZZXY= 3.4739 N-N= 3.222850236732D+02 E-N=-1.405151212999D+03 KE= 3.240130047927D+02 Exact polarizability: 73.161 3.733 65.931 2.087 -0.418 49.763 Approx polarizability: 88.802 8.756 102.100 3.322 -1.533 69.397 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000043392 0.002385844 -0.000216370 2 6 -0.000875337 -0.002728300 0.000076757 3 6 -0.000202560 -0.000154232 0.000070290 4 7 0.000862039 0.001534240 0.000103774 5 6 -0.000006939 -0.000190297 -0.000059146 6 6 -0.000143007 -0.001150357 0.000053585 7 6 0.000109416 -0.000013812 -0.000038995 8 1 0.000053930 0.000055261 0.000086668 9 1 0.000017361 0.000129196 -0.000171791 10 1 -0.000140730 -0.000080553 -0.000001819 11 1 0.000162157 0.000129711 0.000147122 12 1 -0.000013152 0.000063979 -0.000112831 13 1 -0.000162601 -0.000049808 -0.000040719 14 1 0.000185184 0.000120404 -0.000155323 15 1 0.000134926 0.000141000 0.000227917 16 1 0.000056365 -0.000000661 -0.000007833 17 1 -0.000016218 -0.000073955 0.000116240 18 1 0.000022557 -0.000117661 -0.000077525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728300 RMS 0.000592213 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2850236732 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 The nuclear repulsion energy is now 322.2850236732 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.144774624 A.U. after 10 cycles Convg = 0.3938D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.46D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09949 -14.36090 -10.27693 -10.22182 -10.20882 Alpha occ. eigenvalues -- -10.19046 -10.18335 -1.02113 -0.92562 -0.77557 Alpha occ. eigenvalues -- -0.72034 -0.69152 -0.63191 -0.54032 -0.49306 Alpha occ. eigenvalues -- -0.47286 -0.47118 -0.43093 -0.41943 -0.40288 Alpha occ. eigenvalues -- -0.40024 -0.39326 -0.37903 -0.36188 -0.34946 Alpha occ. eigenvalues -- -0.34025 -0.23818 -0.23311 Alpha virt. eigenvalues -- 0.03160 0.08364 0.11334 0.13394 0.14326 Alpha virt. eigenvalues -- 0.14810 0.15995 0.16493 0.16757 0.17762 Alpha virt. eigenvalues -- 0.18246 0.18904 0.21154 0.22547 0.23505 Alpha virt. eigenvalues -- 0.27317 0.33468 0.39891 0.47794 0.50398 Alpha virt. eigenvalues -- 0.50880 0.53788 0.54645 0.55862 0.58417 Alpha virt. eigenvalues -- 0.63608 0.65432 0.65959 0.69025 0.71427 Alpha virt. eigenvalues -- 0.74739 0.77608 0.77861 0.80420 0.83155 Alpha virt. eigenvalues -- 0.84432 0.86624 0.88051 0.88353 0.88949 Alpha virt. eigenvalues -- 0.90184 0.92753 0.95122 0.95533 0.96284 Alpha virt. eigenvalues -- 0.98424 0.99935 1.05851 1.06170 1.08132 Alpha virt. eigenvalues -- 1.16368 1.20478 1.34216 1.39572 1.39814 Alpha virt. eigenvalues -- 1.41076 1.46264 1.51844 1.52699 1.66310 Alpha virt. eigenvalues -- 1.69937 1.73893 1.77768 1.82054 1.86659 Alpha virt. eigenvalues -- 1.88959 1.92386 1.94519 1.95496 1.97300 Alpha virt. eigenvalues -- 2.02574 2.05098 2.08166 2.11545 2.12151 Alpha virt. eigenvalues -- 2.19394 2.25737 2.26655 2.27917 2.30848 Alpha virt. eigenvalues -- 2.32220 2.37012 2.41841 2.48106 2.54296 Alpha virt. eigenvalues -- 2.59040 2.64012 2.67968 2.71825 2.93887 Alpha virt. eigenvalues -- 2.99366 3.17183 3.98232 4.05465 4.15212 Alpha virt. eigenvalues -- 4.24621 4.33587 4.39666 4.56610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.097413 0.580845 -0.082287 -0.095265 -0.002631 0.003032 2 C 0.580845 4.355150 0.351016 0.279384 -0.030094 -0.024220 3 C -0.082287 0.351016 5.222344 -0.111692 0.355502 -0.002260 4 N -0.095265 0.279384 -0.111692 6.979264 0.001447 0.294724 5 C -0.002631 -0.030094 0.355502 0.001447 5.062431 -0.001914 6 C 0.003032 -0.024220 -0.002260 0.294724 -0.001914 4.980898 7 C -0.014419 -0.027975 0.006280 0.293518 -0.000196 -0.058100 8 H 0.004000 -0.028758 0.360415 0.004413 -0.028833 0.000302 9 H 0.003196 -0.024735 0.341720 0.002999 -0.036588 -0.003490 10 H -0.000066 0.003497 -0.028331 -0.000064 0.375132 -0.000002 11 H -0.000013 -0.004111 -0.037602 0.001261 0.379339 0.001313 12 H 0.003548 -0.003045 -0.037795 0.000143 0.377611 -0.000035 13 H 0.000046 -0.006351 0.007000 -0.029504 -0.000895 0.374600 14 H -0.000038 0.000034 -0.000200 -0.045592 0.000076 0.375139 15 H -0.000025 0.001162 -0.000180 -0.045341 0.000028 0.375415 16 H 0.027412 -0.002370 0.001165 -0.037570 -0.000017 0.004745 17 H 0.000726 0.001719 -0.000122 -0.045326 0.000016 -0.001887 18 H 0.000704 0.001038 -0.000150 -0.046039 -0.000003 -0.001009 7 8 9 10 11 12 1 O -0.014419 0.004000 0.003196 -0.000066 -0.000013 0.003548 2 C -0.027975 -0.028758 -0.024735 0.003497 -0.004111 -0.003045 3 C 0.006280 0.360415 0.341720 -0.028331 -0.037602 -0.037795 4 N 0.293518 0.004413 0.002999 -0.000064 0.001261 0.000143 5 C -0.000196 -0.028833 -0.036588 0.375132 0.379339 0.377611 6 C -0.058100 0.000302 -0.003490 -0.000002 0.001313 -0.000035 7 C 5.000813 -0.000154 -0.000212 0.000005 -0.000069 -0.000009 8 H -0.000154 0.555073 -0.031194 -0.004096 0.004747 -0.003378 9 H -0.000212 -0.031194 0.601878 -0.003379 -0.004654 0.005558 10 H 0.000005 -0.004096 -0.003379 0.561556 -0.030171 -0.029548 11 H -0.000069 0.004747 -0.004654 -0.030171 0.566132 -0.029924 12 H -0.000009 -0.003378 0.005558 -0.029548 -0.029924 0.552610 13 H 0.004785 -0.000019 0.001787 0.000071 0.001565 -0.000065 14 H -0.001758 0.000024 0.000153 0.000000 0.000024 -0.000003 15 H -0.002391 -0.000018 0.000238 -0.000012 0.000094 0.000034 16 H 0.367467 -0.000026 -0.000057 0.000000 -0.000003 -0.000014 17 H 0.376158 -0.000001 -0.000005 -0.000001 0.000003 0.000001 18 H 0.376358 0.000010 -0.000007 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 O 0.000046 -0.000038 -0.000025 0.027412 0.000726 0.000704 2 C -0.006351 0.000034 0.001162 -0.002370 0.001719 0.001038 3 C 0.007000 -0.000200 -0.000180 0.001165 -0.000122 -0.000150 4 N -0.029504 -0.045592 -0.045341 -0.037570 -0.045326 -0.046039 5 C -0.000895 0.000076 0.000028 -0.000017 0.000016 -0.000003 6 C 0.374600 0.375139 0.375415 0.004745 -0.001887 -0.001009 7 C 0.004785 -0.001758 -0.002391 0.367467 0.376158 0.376358 8 H -0.000019 0.000024 -0.000018 -0.000026 -0.000001 0.000010 9 H 0.001787 0.000153 0.000238 -0.000057 -0.000005 -0.000007 10 H 0.000071 0.000000 -0.000012 0.000000 -0.000001 0.000000 11 H 0.001565 0.000024 0.000094 -0.000003 0.000003 0.000002 12 H -0.000065 -0.000003 0.000034 -0.000014 0.000001 0.000000 13 H 0.528238 -0.027805 -0.027201 -0.000209 -0.000023 -0.000019 14 H -0.027805 0.580658 -0.046377 -0.000065 -0.001801 0.006921 15 H -0.027201 -0.046377 0.577550 -0.000074 0.007340 -0.002121 16 H -0.000209 -0.000065 -0.000074 0.487672 -0.024358 -0.023258 17 H -0.000023 -0.001801 0.007340 -0.024358 0.581322 -0.044122 18 H -0.000019 0.006921 -0.002121 -0.023258 -0.044122 0.582457 Total atomic charges: 1 1 O -0.526179 2 C 0.577814 3 C -0.344823 4 N -0.400758 5 C -0.450410 6 C -0.317251 7 C -0.320102 8 H 0.167492 9 H 0.146793 10 H 0.155408 11 H 0.152067 12 H 0.164310 13 H 0.173998 14 H 0.160609 15 H 0.161876 16 H 0.199558 17 H 0.150359 18 H 0.149238 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.526179 2 C 0.577814 3 C -0.030538 4 N -0.400758 5 C 0.021375 6 C 0.179232 7 C 0.179054 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.4184 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.5107 Y= 3.8522 Z= -0.1524 Tot= 3.8889 Quadrupole moment (Debye-Ang): XX= -39.4051 YY= -48.5554 ZZ= -43.4378 XY= -0.0400 XZ= 0.7077 YZ= -0.3534 Octapole moment (Debye-Ang**2): XXX= 4.1455 YYY= 11.9014 ZZZ= -0.1080 XYY= 3.2127 XXY= -2.2344 XXZ= -0.4095 XZZ= 1.0444 YZZ= -1.5008 YYZ= -0.1581 XYZ= -0.2011 Hexadecapole moment (Debye-Ang**3): XXXX= -676.6990 YYYY= -362.4881 ZZZZ= -115.6928 XXXY= -0.5411 XXXZ= 2.4369 YYYX= -0.3865 YYYZ= -1.2923 ZZZX= 1.6946 ZZZY= 0.0980 XXYY= -169.0918 XXZZ= -133.3515 YYZZ= -73.7558 XXYZ= -1.4165 YYXZ= 0.9583 ZZXY= 3.2850 N-N= 3.222850236732D+02 E-N=-1.405215535227D+03 KE= 3.240144759140D+02 Exact polarizability: 73.266 3.808 65.700 2.110 -0.405 49.616 Approx polarizability: 89.068 8.994 101.493 3.366 -1.442 69.187 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000045857 -0.002429671 0.000206314 2 6 0.000866280 0.002743136 -0.000077903 3 6 0.000205639 0.000159591 -0.000058709 4 7 -0.000857740 -0.001527916 -0.000117344 5 6 0.000004212 0.000184735 0.000056059 6 6 0.000138049 0.001140081 -0.000043106 7 6 -0.000101215 0.000023758 0.000027482 8 1 -0.000063811 -0.000062118 -0.000095503 9 1 -0.000023528 -0.000111007 0.000173265 10 1 0.000138352 0.000082961 0.000012603 11 1 -0.000158495 -0.000122355 -0.000131645 12 1 0.000016939 -0.000085239 0.000118418 13 1 0.000156992 0.000058780 0.000045580 14 1 -0.000179173 -0.000100727 0.000156291 15 1 -0.000130025 -0.000128014 -0.000208829 16 1 -0.000052482 -0.000021551 -0.000008021 17 1 0.000017932 0.000070549 -0.000121864 18 1 -0.000023783 0.000125008 0.000066912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002743136 RMS 0.000595306 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2850236732 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 The nuclear repulsion energy is now 322.2850236732 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.142228534 A.U. after 9 cycles Convg = 0.5717D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 3.27D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09793 -14.36103 -10.27583 -10.22548 -10.20886 Alpha occ. eigenvalues -- -10.18959 -10.18638 -1.01970 -0.92585 -0.77611 Alpha occ. eigenvalues -- -0.72225 -0.69260 -0.63294 -0.54132 -0.49309 Alpha occ. eigenvalues -- -0.47404 -0.47239 -0.43216 -0.42047 -0.40487 Alpha occ. eigenvalues -- -0.40192 -0.39331 -0.37946 -0.36248 -0.35019 Alpha occ. eigenvalues -- -0.33976 -0.23649 -0.23294 Alpha virt. eigenvalues -- 0.03224 0.08059 0.11075 0.13250 0.14097 Alpha virt. eigenvalues -- 0.14684 0.15858 0.16198 0.16430 0.17591 Alpha virt. eigenvalues -- 0.18277 0.18812 0.20981 0.22446 0.23396 Alpha virt. eigenvalues -- 0.27333 0.33546 0.39952 0.47566 0.50223 Alpha virt. eigenvalues -- 0.50864 0.53752 0.54647 0.55704 0.58252 Alpha virt. eigenvalues -- 0.63447 0.65338 0.65918 0.69052 0.71425 Alpha virt. eigenvalues -- 0.74764 0.77569 0.77724 0.80274 0.83086 Alpha virt. eigenvalues -- 0.84382 0.86620 0.87823 0.88169 0.88653 Alpha virt. eigenvalues -- 0.90110 0.92668 0.95159 0.95666 0.96036 Alpha virt. eigenvalues -- 0.98246 0.99557 1.05799 1.06176 1.08329 Alpha virt. eigenvalues -- 1.16522 1.20465 1.34228 1.39553 1.39739 Alpha virt. eigenvalues -- 1.41076 1.46221 1.51843 1.52595 1.66326 Alpha virt. eigenvalues -- 1.69899 1.73948 1.77844 1.82134 1.86589 Alpha virt. eigenvalues -- 1.88983 1.92375 1.94450 1.95428 1.97243 Alpha virt. eigenvalues -- 2.02535 2.04979 2.08072 2.11537 2.12129 Alpha virt. eigenvalues -- 2.19204 2.25573 2.26537 2.27819 2.30734 Alpha virt. eigenvalues -- 2.32208 2.36964 2.41720 2.48056 2.54240 Alpha virt. eigenvalues -- 2.58995 2.64020 2.68090 2.71830 2.93959 Alpha virt. eigenvalues -- 2.99568 3.17256 3.98171 4.05631 4.15142 Alpha virt. eigenvalues -- 4.24547 4.33362 4.39601 4.56687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.087280 0.581874 -0.081831 -0.094874 -0.002646 0.003075 2 C 0.581874 4.356214 0.350159 0.274539 -0.029829 -0.023800 3 C -0.081831 0.350159 5.221963 -0.112608 0.355078 -0.002444 4 N -0.094874 0.274539 -0.112608 6.983704 0.001558 0.297289 5 C -0.002646 -0.029829 0.355078 0.001558 5.066266 -0.001880 6 C 0.003075 -0.023800 -0.002444 0.297289 -0.001880 4.978097 7 C -0.014245 -0.027392 0.006297 0.293089 -0.000195 -0.058295 8 H 0.003938 -0.028246 0.363071 0.004283 -0.028497 0.000288 9 H 0.003151 -0.024617 0.341942 0.003249 -0.037238 -0.003800 10 H -0.000067 0.003416 -0.028048 -0.000069 0.375110 -0.000001 11 H -0.000008 -0.004107 -0.037966 0.001276 0.376361 0.001332 12 H 0.003580 -0.002781 -0.037465 0.000171 0.377432 -0.000041 13 H 0.000045 -0.006215 0.007175 -0.029449 -0.000925 0.374205 14 H -0.000037 0.000026 -0.000198 -0.045523 0.000076 0.376239 15 H -0.000025 0.001126 -0.000181 -0.046347 0.000022 0.371917 16 H 0.027368 -0.002163 0.001169 -0.037302 -0.000017 0.004741 17 H 0.000737 0.001678 -0.000126 -0.046265 0.000016 -0.002242 18 H 0.000693 0.001076 -0.000146 -0.045860 -0.000003 -0.000932 7 8 9 10 11 12 1 O -0.014245 0.003938 0.003151 -0.000067 -0.000008 0.003580 2 C -0.027392 -0.028246 -0.024617 0.003416 -0.004107 -0.002781 3 C 0.006297 0.363071 0.341942 -0.028048 -0.037966 -0.037465 4 N 0.293089 0.004283 0.003249 -0.000069 0.001276 0.000171 5 C -0.000195 -0.028497 -0.037238 0.375110 0.376361 0.377432 6 C -0.058295 0.000288 -0.003800 -0.000001 0.001332 -0.000041 7 C 5.001341 -0.000151 -0.000214 0.000005 -0.000072 -0.000009 8 H -0.000151 0.539196 -0.029952 -0.004081 0.004739 -0.003284 9 H -0.000214 -0.029952 0.599684 -0.003316 -0.004674 0.005535 10 H 0.000005 -0.004081 -0.003316 0.563348 -0.031333 -0.029454 11 H -0.000072 0.004739 -0.004674 -0.031333 0.582571 -0.030849 12 H -0.000009 -0.003284 0.005535 -0.029454 -0.030849 0.552699 13 H 0.004808 -0.000039 0.001934 0.000070 0.001511 -0.000058 14 H -0.001507 0.000024 0.000155 0.000000 0.000024 -0.000003 15 H -0.002566 -0.000018 0.000253 -0.000013 0.000115 0.000036 16 H 0.368244 -0.000024 -0.000056 0.000000 -0.000003 -0.000014 17 H 0.373224 -0.000001 -0.000005 -0.000001 0.000004 0.000001 18 H 0.377920 0.000009 -0.000007 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 O 0.000045 -0.000037 -0.000025 0.027368 0.000737 0.000693 2 C -0.006215 0.000026 0.001126 -0.002163 0.001678 0.001076 3 C 0.007175 -0.000198 -0.000181 0.001169 -0.000126 -0.000146 4 N -0.029449 -0.045523 -0.046347 -0.037302 -0.046265 -0.045860 5 C -0.000925 0.000076 0.000022 -0.000017 0.000016 -0.000003 6 C 0.374205 0.376239 0.371917 0.004741 -0.002242 -0.000932 7 C 0.004808 -0.001507 -0.002566 0.368244 0.373224 0.377920 8 H -0.000039 0.000024 -0.000018 -0.000024 -0.000001 0.000009 9 H 0.001934 0.000155 0.000253 -0.000056 -0.000005 -0.000007 10 H 0.000070 0.000000 -0.000013 0.000000 -0.000001 0.000000 11 H 0.001511 0.000024 0.000115 -0.000003 0.000004 0.000002 12 H -0.000058 -0.000003 0.000036 -0.000014 0.000001 0.000000 13 H 0.531740 -0.027632 -0.028304 -0.000207 -0.000022 -0.000017 14 H -0.027632 0.578296 -0.047946 -0.000066 -0.001863 0.006899 15 H -0.028304 -0.047946 0.597160 -0.000080 0.007759 -0.002186 16 H -0.000207 -0.000066 -0.000080 0.478644 -0.024620 -0.022125 17 H -0.000022 -0.001863 0.007759 -0.024620 0.597035 -0.045035 18 H -0.000017 0.006899 -0.002186 -0.022125 -0.045035 0.575999 Total atomic charges: 1 1 O -0.518007 2 C 0.579043 3 C -0.345840 4 N -0.400859 5 C -0.450690 6 C -0.313747 7 C -0.320281 8 H 0.178745 9 H 0.147976 10 H 0.154432 11 H 0.141079 12 H 0.164504 13 H 0.171379 14 H 0.163036 15 H 0.149278 16 H 0.206514 17 H 0.139724 18 H 0.153713 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.518007 2 C 0.579043 3 C -0.019119 4 N -0.400859 5 C 0.009325 6 C 0.169945 7 C 0.179671 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.5636 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.4823 Y= 3.5382 Z= -0.3891 Tot= 3.5921 Quadrupole moment (Debye-Ang): XX= -39.4730 YY= -48.6108 ZZ= -43.5098 XY= -0.0411 XZ= 0.7179 YZ= -0.4543 Octapole moment (Debye-Ang**2): XXX= 4.1873 YYY= 10.3892 ZZZ= -0.7419 XYY= 3.1528 XXY= -3.1118 XXZ= -1.3794 XZZ= 0.8918 YZZ= -1.8228 YYZ= -0.5975 XYZ= -0.2904 Hexadecapole moment (Debye-Ang**3): XXXX= -677.2460 YYYY= -363.3076 ZZZZ= -116.0189 XXXY= -0.2529 XXXZ= 2.3970 YYYX= -0.8654 YYYZ= -1.8052 ZZZX= 1.7797 ZZZY= -0.1928 XXYY= -169.4030 XXZZ= -133.9415 YYZZ= -73.9918 XXYZ= -1.8073 YYXZ= 0.9915 ZZXY= 3.4545 N-N= 3.222850236732D+02 E-N=-1.405178899017D+03 KE= 3.240133036950D+02 Exact polarizability: 73.157 3.759 65.805 2.166 -0.338 49.720 Approx polarizability: 88.860 8.852 101.732 3.432 -1.369 69.330 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000093219 -0.000023249 0.000689671 2 6 -0.000294302 -0.000040085 -0.000308234 3 6 0.000077117 0.000080599 -0.000190063 4 7 0.000178106 -0.000007846 0.000621922 5 6 -0.000014584 -0.000028551 -0.000153850 6 6 0.000120887 0.000018301 -0.000571170 7 6 -0.000100697 0.000021226 -0.000650790 8 1 0.000036569 0.000147272 -0.000021374 9 1 -0.000101914 -0.000203813 0.000094755 10 1 0.000038488 -0.000006563 -0.000048973 11 1 0.000084499 0.000169477 0.000036989 12 1 -0.000025727 -0.000184135 0.000075900 13 1 0.000062268 -0.000020996 -0.000119083 14 1 -0.000202584 -0.000025700 0.000123628 15 1 0.000081981 0.000056376 0.000221741 16 1 -0.000017207 -0.000037717 -0.000171175 17 1 0.000074773 0.000189642 0.000250385 18 1 -0.000090892 -0.000104241 0.000119721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689671 RMS 0.000211011 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 127 basis functions 240 primitive gaussians 28 alpha electrons 28 beta electrons nuclear repulsion energy 322.2850236732 Hartrees. One-electron integrals computed using PRISM. NBasis= 127 RedAO= T NBF= 127 NBsUse= 127 1.00D-04 NBFU= 127 The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 The nuclear repulsion energy is now 322.2850236732 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. SCF Done: E(RB+HF-LYP) = -327.142004857 A.U. after 9 cycles Convg = 0.6009D-08 -V/T = 2.0097 S**2 = 0.0000 Range of M.O.s used for correlation: 1 127 NBasis= 127 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 127 NOA= 28 NOB= 28 NVA= 99 NVB= 99 G2DrvN: will do 18 atoms at a time, making 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.20D-16 Conv= 1.00D-12. Inverted reduced A of dimension 38 with in-core refinement. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.09839 -14.36124 -10.27650 -10.22636 -10.20723 Alpha occ. eigenvalues -- -10.19196 -10.18300 -1.02015 -0.92606 -0.77613 Alpha occ. eigenvalues -- -0.72223 -0.69194 -0.63213 -0.54148 -0.49385 Alpha occ. eigenvalues -- -0.47418 -0.47265 -0.43123 -0.41911 -0.40493 Alpha occ. eigenvalues -- -0.40178 -0.39299 -0.37804 -0.36171 -0.34996 Alpha occ. eigenvalues -- -0.33992 -0.23696 -0.23311 Alpha virt. eigenvalues -- 0.03173 0.08011 0.11159 0.13181 0.14123 Alpha virt. eigenvalues -- 0.14775 0.15875 0.16223 0.16615 0.17888 Alpha virt. eigenvalues -- 0.18435 0.18768 0.20963 0.22500 0.23394 Alpha virt. eigenvalues -- 0.27244 0.33495 0.39826 0.47703 0.50267 Alpha virt. eigenvalues -- 0.50697 0.53803 0.54687 0.55799 0.58412 Alpha virt. eigenvalues -- 0.63501 0.65271 0.65842 0.68980 0.71451 Alpha virt. eigenvalues -- 0.74692 0.77562 0.77842 0.80223 0.83081 Alpha virt. eigenvalues -- 0.84346 0.86754 0.87904 0.88281 0.88840 Alpha virt. eigenvalues -- 0.90231 0.92728 0.95013 0.95569 0.96075 Alpha virt. eigenvalues -- 0.98330 0.99770 1.05781 1.06168 1.08240 Alpha virt. eigenvalues -- 1.16578 1.20498 1.34180 1.39553 1.39787 Alpha virt. eigenvalues -- 1.41069 1.46194 1.51787 1.52602 1.66318 Alpha virt. eigenvalues -- 1.69961 1.73904 1.77780 1.82148 1.86580 Alpha virt. eigenvalues -- 1.89003 1.92329 1.94456 1.95461 1.97262 Alpha virt. eigenvalues -- 2.02550 2.05008 2.08065 2.11554 2.12127 Alpha virt. eigenvalues -- 2.19236 2.25578 2.26616 2.27918 2.30801 Alpha virt. eigenvalues -- 2.32299 2.36953 2.41748 2.48061 2.54169 Alpha virt. eigenvalues -- 2.58976 2.63983 2.68044 2.71798 2.93924 Alpha virt. eigenvalues -- 2.99521 3.17208 3.98137 4.05601 4.15205 Alpha virt. eigenvalues -- 4.24689 4.33301 4.39664 4.56573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.086167 0.582196 -0.082268 -0.095102 -0.002671 0.003090 2 C 0.582196 4.358003 0.349401 0.274995 -0.030338 -0.023822 3 C -0.082268 0.349401 5.230595 -0.113680 0.355544 -0.002410 4 N -0.095102 0.274995 -0.113680 6.985385 0.001534 0.297557 5 C -0.002671 -0.030338 0.355544 0.001534 5.061666 -0.001880 6 C 0.003090 -0.023822 -0.002410 0.297557 -0.001880 4.978140 7 C -0.014135 -0.027386 0.006255 0.291483 -0.000192 -0.058155 8 H 0.004048 -0.028036 0.360375 0.004418 -0.028293 0.000286 9 H 0.003268 -0.024921 0.337143 0.003223 -0.037468 -0.003660 10 H -0.000064 0.003535 -0.028765 -0.000068 0.373780 0.000000 11 H -0.000014 -0.004146 -0.038050 0.001262 0.379133 0.001196 12 H 0.003469 -0.002892 -0.037108 0.000139 0.380094 -0.000037 13 H 0.000044 -0.006113 0.006738 -0.029655 -0.000741 0.373597 14 H -0.000038 -0.000025 -0.000201 -0.046515 0.000077 0.372073 15 H -0.000024 0.001151 -0.000177 -0.045287 0.000021 0.376223 16 H 0.026914 -0.002185 0.001170 -0.037150 -0.000017 0.004722 17 H 0.000711 0.001718 -0.000120 -0.044943 0.000016 -0.001925 18 H 0.000707 0.000991 -0.000154 -0.046684 -0.000003 -0.001334 7 8 9 10 11 12 1 O -0.014135 0.004048 0.003268 -0.000064 -0.000014 0.003469 2 C -0.027386 -0.028036 -0.024921 0.003535 -0.004146 -0.002892 3 C 0.006255 0.360375 0.337143 -0.028765 -0.038050 -0.037108 4 N 0.291483 0.004418 0.003223 -0.000068 0.001262 0.000139 5 C -0.000192 -0.028293 -0.037468 0.373780 0.379133 0.380094 6 C -0.058155 0.000286 -0.003660 0.000000 0.001196 -0.000037 7 C 5.002369 -0.000152 -0.000219 0.000005 -0.000070 -0.000009 8 H -0.000152 0.553327 -0.032189 -0.004179 0.004747 -0.003338 9 H -0.000219 -0.032189 0.620851 -0.003390 -0.004746 0.005561 10 H 0.000005 -0.004179 -0.003390 0.568371 -0.030959 -0.028759 11 H -0.000070 0.004747 -0.004746 -0.030959 0.568669 -0.028967 12 H -0.000009 -0.003338 0.005561 -0.028759 -0.028967 0.535361 13 H 0.004814 -0.000030 0.001724 0.000068 0.001568 -0.000067 14 H -0.001747 0.000025 0.000168 0.000000 0.000027 -0.000003 15 H -0.002061 -0.000018 0.000253 -0.000012 0.000098 0.000034 16 H 0.368696 -0.000025 -0.000057 0.000000 -0.000003 -0.000014 17 H 0.377865 -0.000001 -0.000005 0.000000 0.000003 0.000001 18 H 0.374354 0.000010 -0.000007 0.000000 0.000002 0.000000 13 14 15 16 17 18 1 O 0.000044 -0.000038 -0.000024 0.026914 0.000711 0.000707 2 C -0.006113 -0.000025 0.001151 -0.002185 0.001718 0.000991 3 C 0.006738 -0.000201 -0.000177 0.001170 -0.000120 -0.000154 4 N -0.029655 -0.046515 -0.045287 -0.037150 -0.044943 -0.046684 5 C -0.000741 0.000077 0.000021 -0.000017 0.000016 -0.000003 6 C 0.373597 0.372073 0.376223 0.004722 -0.001925 -0.001334 7 C 0.004814 -0.001747 -0.002061 0.368696 0.377865 0.374354 8 H -0.000030 0.000025 -0.000018 -0.000025 -0.000001 0.000010 9 H 0.001724 0.000168 0.000253 -0.000057 -0.000005 -0.000007 10 H 0.000068 0.000000 -0.000012 0.000000 0.000000 0.000000 11 H 0.001568 0.000027 0.000098 -0.000003 0.000003 0.000002 12 H -0.000067 -0.000003 0.000034 -0.000014 0.000001 0.000000 13 H 0.536135 -0.029161 -0.027300 -0.000208 -0.000021 -0.000014 14 H -0.029161 0.598177 -0.047789 -0.000068 -0.001838 0.007211 15 H -0.027300 -0.047789 0.576168 -0.000077 0.007308 -0.002173 16 H -0.000208 -0.000068 -0.000077 0.476528 -0.023097 -0.023210 17 H -0.000021 -0.001838 0.007308 -0.023097 0.572375 -0.044352 18 H -0.000014 0.007211 -0.002173 -0.023210 -0.044352 0.592417 Total atomic charges: 1 1 O -0.516298 2 C 0.577874 3 C -0.344287 4 N -0.400912 5 C -0.450260 6 C -0.313661 7 C -0.321714 8 H 0.169024 9 H 0.134471 10 H 0.150438 11 H 0.150251 12 H 0.176536 13 H 0.168621 14 H 0.149626 15 H 0.163662 16 H 0.208082 17 H 0.156307 18 H 0.142241 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.516298 2 C 0.577874 3 C -0.040792 4 N -0.400912 5 C 0.026964 6 C 0.168249 7 C 0.184915 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 876.5052 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.5024 Y= 3.5342 Z= 0.0882 Tot= 3.5709 Quadrupole moment (Debye-Ang): XX= -39.4684 YY= -48.5958 ZZ= -43.4508 XY= -0.0624 XZ= 0.7156 YZ= -0.2685 Octapole moment (Debye-Ang**2): XXX= 4.1229 YYY= 10.4035 ZZZ= 0.5474 XYY= 3.1820 XXY= -3.1718 XXZ= 0.5767 XZZ= 0.9884 YZZ= -1.8336 YYZ= 0.2740 XYZ= -0.1131 Hexadecapole moment (Debye-Ang**3): XXXX= -677.9906 YYYY= -363.0959 ZZZZ= -115.6971 XXXY= -0.3806 XXXZ= 2.6911 YYYX= -1.0115 YYYZ= -0.7815 ZZZX= 1.4946 ZZZY= 0.3647 XXYY= -169.4681 XXZZ= -132.9367 YYZZ= -74.0165 XXYZ= -1.3157 YYXZ= 1.2479 ZZXY= 3.3041 N-N= 3.222850236732D+02 E-N=-1.405187777475D+03 KE= 3.240141432414D+02 Exact polarizability: 73.269 3.782 65.818 2.030 -0.485 49.659 Approx polarizability: 89.007 8.896 101.840 3.255 -1.605 69.256 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000092285 0.000023012 -0.000700968 2 6 0.000295431 0.000041923 0.000310619 3 6 -0.000078239 -0.000080197 0.000197602 4 7 -0.000169609 0.000008970 -0.000634582 5 6 0.000011991 0.000028296 0.000154433 6 6 -0.000132423 -0.000024787 0.000580856 7 6 0.000091915 -0.000027749 0.000629977 8 1 -0.000045969 -0.000145207 0.000006351 9 1 0.000096495 0.000217364 -0.000104416 10 1 -0.000039096 0.000002569 0.000055436 11 1 -0.000080122 -0.000173313 -0.000015958 12 1 0.000029495 0.000168544 -0.000059000 13 1 -0.000062348 0.000024792 0.000123371 14 1 0.000206322 0.000036583 -0.000130491 15 1 -0.000078679 -0.000056075 -0.000196505 16 1 0.000018592 0.000035616 0.000156444 17 1 -0.000065820 -0.000192962 -0.000233989 18 1 0.000094351 0.000112622 -0.000139180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700968 RMS 0.000211355 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 6.5105169150D-04 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.6281163072D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 5 D= 1.3874301582D-03 Max difference in off-diagonal hyperpolarizabilities= 1.3274479988D-02 YXX Full mass-weighted force constant matrix: Low frequencies --- -12.6368 -0.0013 -0.0004 0.0005 8.3061 12.3528 Low frequencies --- 54.3334 69.8218 107.8854 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 54.0932 69.6520 107.6517 Red. masses -- 1.5428 2.7158 2.2526 Frc consts -- 0.0027 0.0078 0.0154 IR Inten -- 0.9529 1.1314 0.3942 Raman Activ -- 0.5571 0.3261 0.1800 Depolar -- 0.6993 0.7477 0.6739 Atom AN X Y Z X Y Z X Y Z 1 8 0.03 -0.03 -0.02 -0.06 0.06 0.20 0.04 -0.04 0.04 2 6 0.00 -0.04 -0.02 0.00 0.04 0.04 0.01 -0.03 0.07 3 6 -0.02 -0.06 0.01 0.02 0.04 -0.03 0.02 -0.04 0.00 4 7 0.00 -0.02 -0.08 0.06 0.00 -0.16 -0.01 -0.01 0.08 5 6 0.08 0.12 0.01 -0.10 -0.12 -0.04 -0.05 0.13 -0.12 6 6 -0.07 -0.01 0.07 0.05 0.02 0.08 -0.07 -0.01 0.13 7 6 -0.01 0.02 0.01 0.04 -0.04 -0.11 0.07 0.00 -0.17 8 1 -0.07 -0.11 0.15 0.09 0.08 -0.15 0.03 -0.09 0.06 9 1 -0.05 -0.15 -0.10 0.05 0.12 0.07 0.09 -0.13 -0.10 10 1 0.07 0.11 0.03 -0.08 -0.12 -0.09 -0.03 0.10 -0.24 11 1 0.13 0.18 -0.13 -0.16 -0.16 0.08 -0.09 0.19 -0.18 12 1 0.10 0.22 0.13 -0.12 -0.20 -0.15 -0.13 0.23 -0.01 13 1 0.00 -0.07 -0.33 0.09 0.03 -0.09 -0.15 -0.02 0.45 14 1 0.23 0.10 0.37 0.22 0.15 0.28 -0.31 0.06 -0.05 15 1 -0.49 -0.04 0.24 -0.17 -0.10 0.22 0.19 -0.05 0.06 16 1 0.05 0.01 -0.13 0.09 -0.06 -0.43 0.10 -0.01 -0.22 17 1 -0.15 -0.08 0.09 -0.12 -0.31 0.05 0.23 -0.06 -0.21 18 1 0.05 0.16 0.13 0.12 0.24 0.07 -0.07 0.06 -0.29 4 5 6 ?A ?A ?A Frequencies -- 149.2833 220.4484 229.8863 Red. masses -- 1.0738 1.1414 1.7992 Frc consts -- 0.0141 0.0327 0.0560 IR Inten -- 0.0356 0.1683 0.7002 Raman Activ -- 0.6504 0.2740 0.3106 Depolar -- 0.7397 0.4627 0.6027 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 0.01 -0.01 -0.02 0.03 0.06 -0.01 -0.07 2 6 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 0.06 3 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.03 -0.02 0.07 4 7 0.01 0.00 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.13 5 6 -0.03 -0.02 -0.01 0.06 0.01 0.00 -0.13 0.02 0.00 6 6 0.01 0.01 0.04 -0.05 0.00 0.01 0.07 0.00 -0.08 7 6 0.01 -0.01 -0.04 0.00 0.03 0.00 0.03 -0.01 -0.04 8 1 0.02 0.00 -0.02 -0.02 0.05 -0.05 0.01 -0.03 0.06 9 1 0.00 0.01 0.01 0.07 0.02 0.01 -0.02 -0.03 0.06 10 1 -0.03 -0.03 -0.03 0.24 0.54 -0.03 -0.01 0.25 -0.15 11 1 -0.04 -0.02 0.00 0.36 -0.36 0.30 -0.04 -0.13 0.15 12 1 -0.04 -0.03 -0.02 -0.39 -0.14 -0.25 -0.42 -0.02 -0.09 13 1 0.07 -0.01 -0.22 -0.07 -0.01 0.08 0.15 0.00 -0.45 14 1 0.22 0.03 0.23 -0.10 0.04 -0.01 0.33 -0.18 0.07 15 1 -0.24 0.00 0.14 -0.01 -0.03 0.01 -0.19 0.15 -0.07 16 1 -0.12 0.03 0.42 0.01 0.03 0.07 0.08 -0.02 -0.28 17 1 0.26 0.36 -0.28 -0.01 0.10 -0.02 0.06 -0.21 0.03 18 1 -0.10 -0.42 -0.31 -0.01 0.00 -0.01 -0.03 0.20 -0.02 7 8 9 ?A ?A ?A Frequencies -- 275.4795 350.3082 412.3556 Red. masses -- 2.8803 2.9312 2.4178 Frc consts -- 0.1288 0.2119 0.2422 IR Inten -- 7.6989 6.5578 1.0267 Raman Activ -- 0.3994 0.3649 0.9912 Depolar -- 0.3109 0.5273 0.5630 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.02 0.07 0.15 0.08 0.05 -0.07 -0.05 0.00 2 6 -0.03 0.01 -0.01 -0.01 0.06 -0.03 -0.07 -0.05 -0.03 3 6 0.04 0.02 -0.14 -0.09 -0.15 -0.04 -0.09 -0.08 -0.03 4 7 -0.09 0.03 0.23 -0.05 0.10 -0.02 -0.07 -0.02 -0.01 5 6 0.20 -0.07 -0.02 0.04 -0.02 -0.01 0.01 -0.01 0.00 6 6 -0.04 0.01 -0.01 0.10 0.11 0.05 0.22 -0.01 0.07 7 6 -0.02 0.00 -0.09 -0.17 -0.16 -0.02 0.01 0.19 -0.02 8 1 0.02 0.04 -0.16 -0.06 -0.28 0.14 -0.11 -0.10 0.02 9 1 0.05 0.05 -0.10 -0.19 -0.24 -0.15 -0.07 -0.10 -0.05 10 1 0.12 -0.12 0.20 0.08 0.16 0.05 0.00 0.04 0.06 11 1 0.26 -0.08 -0.08 0.21 -0.10 -0.05 0.10 -0.01 -0.08 12 1 0.41 -0.12 -0.04 -0.06 0.01 0.01 0.02 0.03 0.04 13 1 0.02 -0.01 -0.29 0.11 0.21 0.15 0.30 0.27 0.14 14 1 0.14 -0.15 0.08 0.06 0.08 0.00 0.29 -0.14 0.08 15 1 -0.23 0.17 -0.02 0.24 0.02 0.04 0.40 -0.18 0.09 16 1 0.02 -0.02 -0.29 -0.41 -0.13 -0.06 0.26 0.16 0.04 17 1 0.16 -0.21 -0.08 -0.10 -0.27 -0.01 -0.04 0.32 -0.05 18 1 -0.17 0.18 -0.19 -0.10 -0.31 -0.01 -0.06 0.33 -0.04 10 11 12 ?A ?A ?A Frequencies -- 471.1556 577.9253 704.3767 Red. masses -- 2.6923 4.6332 4.0679 Frc consts -- 0.3521 0.9118 1.1891 IR Inten -- 7.7987 9.2081 1.7765 Raman Activ -- 0.6614 2.2639 10.2047 Depolar -- 0.3586 0.6119 0.0708 Atom AN X Y Z X Y Z X Y Z 1 8 0.16 -0.11 0.03 0.26 0.11 0.10 0.03 0.18 -0.09 2 6 -0.03 -0.11 0.04 -0.04 0.03 -0.15 -0.05 0.18 0.22 3 6 0.11 0.12 0.03 -0.23 0.14 -0.16 0.12 -0.01 0.07 4 7 -0.13 0.00 -0.05 -0.02 -0.11 0.05 -0.05 -0.07 -0.05 5 6 0.01 0.02 0.00 -0.07 0.05 0.05 0.08 -0.04 -0.07 6 6 0.02 0.01 -0.01 -0.02 -0.23 0.03 -0.01 -0.27 0.02 7 6 -0.18 0.03 -0.04 0.07 -0.01 0.02 -0.14 0.06 -0.04 8 1 0.00 0.41 -0.30 -0.30 0.20 -0.19 0.30 -0.26 0.28 9 1 0.44 0.28 0.28 -0.28 0.21 -0.09 0.03 -0.20 -0.16 10 1 -0.03 -0.13 -0.06 -0.14 0.09 0.34 0.08 -0.08 -0.11 11 1 -0.14 0.11 0.00 0.06 -0.02 0.04 0.01 -0.07 0.04 12 1 0.09 0.02 0.01 0.11 -0.04 -0.03 0.07 -0.11 -0.15 13 1 0.10 0.22 -0.04 -0.03 -0.26 0.02 0.02 -0.21 0.02 14 1 0.12 -0.09 0.04 -0.03 -0.19 0.02 0.02 -0.29 0.02 15 1 0.07 -0.09 0.02 -0.04 -0.18 0.01 0.04 -0.28 0.02 16 1 -0.16 0.03 -0.03 0.27 -0.02 0.06 0.02 0.05 0.01 17 1 -0.18 0.04 -0.05 0.05 0.10 -0.02 -0.21 0.20 -0.06 18 1 -0.17 0.02 -0.04 -0.02 0.13 -0.03 -0.17 0.16 -0.04 13 14 15 ?A ?A ?A Frequencies -- 740.7269 816.5746 950.4998 Red. masses -- 3.4247 1.2475 2.4709 Frc consts -- 1.1071 0.4901 1.3152 IR Inten -- 3.3072 0.1058 0.3614 Raman Activ -- 1.4586 1.4119 3.7402 Depolar -- 0.3316 0.1327 0.4524 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.05 -0.09 0.01 -0.06 0.00 -0.04 -0.05 -0.01 2 6 -0.14 0.00 0.35 0.00 -0.03 0.04 0.16 -0.01 0.04 3 6 -0.15 0.01 -0.10 0.00 0.09 -0.04 0.04 -0.02 -0.13 4 7 0.04 0.00 -0.07 0.00 0.00 -0.01 0.10 0.05 0.02 5 6 0.01 -0.02 -0.06 -0.01 0.05 0.00 -0.14 0.04 0.09 6 6 0.00 0.08 -0.02 0.01 0.04 0.00 0.03 -0.08 0.01 7 6 0.10 -0.04 0.03 0.00 0.00 0.00 -0.13 0.10 -0.04 8 1 -0.03 0.10 -0.38 -0.09 -0.13 0.42 0.31 -0.14 -0.23 9 1 0.21 0.09 0.06 -0.05 -0.26 -0.45 0.01 -0.01 -0.12 10 1 -0.09 0.12 0.45 -0.12 -0.15 0.14 -0.20 0.22 0.51 11 1 0.36 -0.11 -0.23 -0.21 -0.07 0.38 0.18 -0.05 -0.05 12 1 0.28 -0.01 -0.01 0.18 -0.29 -0.36 0.07 0.08 0.17 13 1 -0.02 0.04 -0.02 0.01 0.04 0.00 -0.03 -0.25 0.02 14 1 -0.04 0.10 -0.04 0.02 0.02 0.00 -0.03 -0.02 -0.01 15 1 -0.02 0.12 -0.03 0.02 0.02 0.00 -0.03 -0.01 0.00 16 1 0.08 -0.04 0.03 -0.02 0.00 0.00 -0.38 0.12 -0.10 17 1 0.07 -0.03 0.04 0.00 -0.01 0.00 -0.07 -0.06 0.00 18 1 0.13 -0.08 0.05 0.00 -0.01 0.00 -0.05 -0.06 -0.02 16 17 18 ?A ?A ?A Frequencies -- 1014.4752 1078.0440 1086.5352 Red. masses -- 2.4443 1.5645 1.4438 Frc consts -- 1.4821 1.0713 1.0043 IR Inten -- 9.7868 102.8778 6.8617 Raman Activ -- 4.8884 6.8794 7.4898 Depolar -- 0.7201 0.6374 0.7096 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.08 -0.01 0.00 0.03 -0.01 -0.01 0.01 0.00 2 6 -0.06 0.03 -0.04 -0.09 -0.01 0.00 0.01 0.00 -0.04 3 6 0.16 -0.11 -0.10 -0.01 -0.11 -0.06 -0.02 -0.02 0.07 4 7 -0.10 -0.05 -0.02 0.05 0.05 0.00 -0.03 0.05 0.00 5 6 -0.10 0.06 0.14 0.04 0.05 0.07 -0.02 0.02 -0.05 6 6 -0.05 0.05 -0.02 0.05 -0.06 0.01 -0.08 -0.07 -0.01 7 6 0.08 -0.09 0.03 0.00 0.06 0.00 0.10 0.06 0.01 8 1 0.27 -0.13 -0.18 -0.38 0.20 -0.16 -0.03 0.03 0.01 9 1 0.49 -0.20 -0.15 0.44 -0.09 0.04 0.18 -0.05 0.06 10 1 -0.14 0.06 0.27 0.04 -0.19 -0.21 -0.08 0.01 0.18 11 1 -0.04 0.01 0.17 -0.28 0.09 0.29 0.09 -0.08 -0.01 12 1 0.00 0.02 0.11 -0.09 -0.08 -0.10 0.16 -0.07 -0.13 13 1 0.05 0.32 -0.01 -0.05 -0.31 0.03 0.09 0.40 -0.01 14 1 0.07 -0.05 0.04 -0.08 0.12 -0.04 0.15 -0.26 0.10 15 1 0.06 -0.09 0.01 -0.11 0.11 -0.01 0.15 -0.30 0.02 16 1 0.37 -0.12 0.10 -0.23 0.07 -0.07 -0.43 0.10 -0.11 17 1 0.02 0.10 -0.03 0.09 -0.12 0.04 0.13 -0.26 0.12 18 1 -0.02 0.11 0.00 0.06 -0.11 0.00 0.23 -0.28 0.04 19 20 21 ?A ?A ?A Frequencies -- 1092.4926 1139.3357 1186.7704 Red. masses -- 1.6412 1.2202 1.3716 Frc consts -- 1.1541 0.9333 1.1382 IR Inten -- 2.0844 0.2049 2.8999 Raman Activ -- 4.7208 4.7969 1.6162 Depolar -- 0.4889 0.7498 0.7134 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.09 0.00 0.00 -0.01 0.02 0.00 -0.01 3 6 -0.01 -0.04 0.15 0.00 0.00 -0.01 -0.01 -0.02 0.01 4 7 0.02 -0.01 0.02 0.00 0.00 0.00 0.03 -0.02 -0.09 5 6 -0.04 0.04 -0.11 0.00 0.00 0.01 0.00 0.01 -0.01 6 6 0.05 0.01 0.00 -0.02 0.01 0.10 -0.03 0.01 0.09 7 6 -0.05 -0.02 -0.02 0.02 -0.01 -0.09 -0.03 0.01 0.10 8 1 -0.03 0.09 -0.03 -0.01 0.01 -0.01 -0.05 0.03 -0.02 9 1 0.41 -0.13 0.12 0.02 0.00 -0.01 0.01 0.01 0.04 10 1 -0.19 0.03 0.40 0.00 -0.01 -0.01 -0.02 -0.02 0.02 11 1 0.22 -0.18 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.03 12 1 0.36 -0.15 -0.26 -0.01 0.00 0.00 0.03 -0.03 -0.05 13 1 -0.06 -0.26 0.02 0.04 -0.02 -0.21 0.05 0.04 -0.21 14 1 -0.09 0.18 -0.05 -0.05 -0.47 -0.12 -0.04 -0.46 -0.11 15 1 -0.12 0.15 0.00 0.11 0.45 -0.17 0.15 0.36 -0.15 16 1 0.19 -0.04 0.06 -0.04 0.01 0.18 0.06 -0.02 -0.20 17 1 -0.11 0.13 -0.05 -0.44 0.14 0.01 0.46 -0.12 -0.02 18 1 -0.07 0.12 0.01 0.37 -0.11 0.24 -0.41 0.12 -0.26 22 23 24 ?A ?A ?A Frequencies -- 1204.3731 1282.8453 1301.6515 Red. masses -- 1.9878 2.5947 1.6592 Frc consts -- 1.6988 2.5158 1.6563 IR Inten -- 59.3270 25.3751 17.5076 Raman Activ -- 2.6115 3.5414 3.8482 Depolar -- 0.3715 0.5915 0.7493 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.02 -0.01 -0.01 -0.07 0.00 -0.02 -0.01 0.00 2 6 0.19 0.03 0.07 0.03 0.01 0.01 0.08 0.00 0.02 3 6 -0.09 -0.10 -0.03 0.02 -0.05 0.00 0.01 0.04 -0.01 4 7 0.05 -0.02 0.03 -0.16 0.22 -0.07 -0.02 0.15 -0.02 5 6 0.05 0.08 -0.01 0.02 0.08 -0.02 -0.03 -0.09 0.00 6 6 -0.08 0.02 -0.04 0.06 -0.11 0.03 -0.01 -0.07 0.00 7 6 -0.06 -0.05 -0.03 0.10 -0.08 0.04 0.01 -0.08 0.01 8 1 -0.28 0.16 -0.23 0.33 -0.13 -0.20 -0.55 0.26 0.25 9 1 -0.07 0.16 0.26 -0.48 0.26 0.27 0.34 -0.21 -0.26 10 1 -0.04 -0.17 -0.03 -0.07 -0.10 0.06 0.04 0.14 0.01 11 1 -0.20 0.03 0.29 -0.08 -0.02 0.23 0.08 0.00 -0.23 12 1 0.02 -0.12 -0.24 0.10 -0.10 -0.22 -0.08 0.12 0.24 13 1 0.03 0.33 0.02 -0.02 -0.35 0.01 0.01 -0.03 0.01 14 1 0.15 -0.11 0.11 -0.10 0.01 -0.07 0.03 -0.09 0.02 15 1 0.12 -0.27 0.03 -0.10 0.05 0.01 0.02 -0.07 0.00 16 1 0.21 -0.07 0.09 0.13 -0.08 0.03 0.18 -0.09 0.04 17 1 -0.20 0.21 -0.08 0.04 0.07 -0.01 -0.03 0.16 -0.07 18 1 -0.08 0.17 0.03 0.00 0.07 0.00 -0.07 0.16 0.01 25 26 27 ?A ?A ?A Frequencies -- 1358.2941 1431.6864 1444.3530 Red. masses -- 1.4963 1.4440 1.4917 Frc consts -- 1.6265 1.7439 1.8335 IR Inten -- 0.4589 33.8799 65.3670 Raman Activ -- 1.9713 6.7664 3.3571 Depolar -- 0.7477 0.5689 0.3440 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.03 -0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 2 6 -0.03 0.00 0.03 -0.07 0.00 -0.01 0.08 0.03 0.02 3 6 0.16 -0.07 -0.04 0.03 -0.01 -0.01 -0.02 0.00 0.00 4 7 -0.02 -0.04 0.00 0.08 0.06 0.01 -0.08 -0.08 -0.01 5 6 -0.06 0.01 -0.04 -0.08 0.04 0.09 -0.03 0.01 0.05 6 6 0.01 0.02 0.00 -0.04 -0.04 0.00 0.04 0.03 0.01 7 6 0.01 0.02 0.00 -0.04 -0.02 -0.01 0.11 -0.02 0.03 8 1 -0.59 0.25 0.29 0.02 -0.03 0.04 -0.08 0.06 -0.02 9 1 -0.48 0.24 0.22 -0.08 0.05 0.05 0.07 -0.04 -0.04 10 1 -0.11 0.07 0.19 0.09 -0.05 -0.51 0.06 0.00 -0.25 11 1 0.11 -0.12 0.02 0.40 -0.01 -0.31 0.16 0.04 -0.19 12 1 0.14 0.04 0.03 0.34 -0.33 -0.29 0.13 -0.17 -0.14 13 1 -0.01 -0.03 0.00 0.04 0.15 -0.04 0.00 -0.08 -0.03 14 1 -0.02 0.03 -0.02 0.04 0.06 0.09 -0.12 0.06 -0.11 15 1 -0.03 0.01 0.02 0.12 0.00 -0.07 -0.10 0.04 0.05 16 1 -0.04 0.03 0.00 0.12 -0.03 0.03 -0.59 0.04 -0.13 17 1 0.00 -0.07 0.03 0.08 0.07 -0.07 -0.34 0.20 0.07 18 1 0.04 -0.08 -0.01 0.04 0.07 0.09 -0.26 0.21 -0.25 28 29 30 ?A ?A ?A Frequencies -- 1452.7489 1492.6818 1510.5197 Red. masses -- 1.4093 1.2177 1.0498 Frc consts -- 1.7524 1.5986 1.4112 IR Inten -- 50.6413 18.5752 5.7209 Raman Activ -- 12.6666 15.4525 24.5404 Depolar -- 0.5533 0.7340 0.7466 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.09 0.00 0.03 0.07 -0.01 0.01 0.00 0.01 0.00 3 6 -0.02 0.00 0.01 -0.03 0.00 -0.03 -0.01 0.00 -0.02 4 7 -0.09 -0.03 -0.02 -0.04 -0.02 -0.01 0.00 0.00 -0.01 5 6 -0.02 0.00 0.04 0.00 0.00 0.01 -0.01 -0.01 0.00 6 6 0.03 0.07 0.00 0.03 -0.09 0.01 0.01 0.02 -0.05 7 6 -0.03 0.06 -0.01 -0.01 0.03 0.00 0.00 0.00 0.02 8 1 -0.06 0.10 -0.11 -0.02 -0.13 0.20 0.01 -0.13 0.16 9 1 0.03 -0.09 -0.11 0.15 0.12 0.15 0.11 0.12 0.15 10 1 0.06 0.01 -0.21 0.00 0.01 0.02 0.06 0.15 -0.05 11 1 0.12 0.04 -0.15 -0.01 0.07 -0.10 -0.07 0.04 -0.01 12 1 0.11 -0.14 -0.11 -0.05 -0.07 -0.08 0.14 -0.04 -0.01 13 1 -0.11 -0.34 -0.03 0.22 0.46 0.02 -0.15 -0.02 0.60 14 1 -0.03 -0.22 -0.14 -0.23 0.35 -0.04 0.31 -0.37 0.09 15 1 -0.04 -0.24 0.16 -0.24 0.38 -0.12 -0.35 0.20 0.01 16 1 0.39 0.02 0.10 0.24 0.01 0.04 0.01 -0.01 -0.18 17 1 0.15 -0.36 0.10 -0.08 -0.21 0.10 0.01 0.13 -0.05 18 1 0.17 -0.38 0.04 -0.02 -0.25 -0.10 0.04 -0.08 0.02 31 32 33 ?A ?A ?A Frequencies -- 1523.1036 1529.8689 1533.2325 Red. masses -- 1.0530 1.0499 1.0462 Frc consts -- 1.4392 1.4478 1.4490 IR Inten -- 11.5002 0.8225 12.8251 Raman Activ -- 7.3587 13.9247 15.0685 Depolar -- 0.7498 0.7460 0.7465 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 3 6 0.01 0.00 0.03 -0.01 0.02 -0.01 -0.01 0.00 0.00 4 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 5 6 -0.01 0.01 -0.01 0.00 0.05 0.00 -0.02 0.00 -0.01 6 6 -0.02 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 7 6 0.02 0.02 0.02 -0.01 -0.01 0.00 0.01 0.00 -0.05 8 1 0.00 0.19 -0.28 -0.01 -0.04 0.08 0.01 0.01 -0.04 9 1 -0.18 -0.19 -0.24 0.07 0.02 0.01 0.00 -0.03 -0.03 10 1 -0.02 -0.15 -0.14 -0.19 -0.60 -0.07 0.03 0.01 -0.14 11 1 0.15 -0.19 0.17 0.46 -0.29 0.07 0.03 -0.13 0.16 12 1 0.07 0.13 0.15 -0.30 0.16 0.10 0.18 0.09 0.13 13 1 -0.05 -0.01 0.16 0.02 0.07 0.09 -0.03 0.03 0.18 14 1 0.22 0.12 0.24 -0.07 -0.11 -0.11 0.10 -0.04 0.06 15 1 0.13 0.22 -0.17 -0.21 -0.01 0.08 -0.08 0.12 -0.04 16 1 0.18 -0.01 -0.18 -0.05 0.00 -0.04 -0.12 0.05 0.64 17 1 -0.30 0.00 0.11 0.14 0.07 -0.08 0.06 -0.44 0.13 18 1 -0.13 -0.30 -0.24 0.10 0.05 0.12 -0.12 0.37 -0.03 34 35 36 ?A ?A ?A Frequencies -- 1536.6994 1543.3537 1567.5865 Red. masses -- 1.0624 1.0820 1.2012 Frc consts -- 1.4782 1.5185 1.7391 IR Inten -- 9.0485 4.6673 32.2220 Raman Activ -- 14.4755 3.2323 27.0982 Depolar -- 0.7449 0.5092 0.7121 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.07 0.01 -0.01 3 6 0.01 0.00 -0.02 0.03 -0.01 0.05 0.02 0.00 0.02 4 7 0.02 0.02 0.00 -0.01 -0.02 -0.01 0.08 0.05 0.01 5 6 0.03 0.01 0.02 0.03 0.00 0.02 0.00 0.00 0.00 6 6 -0.03 0.02 -0.01 0.01 -0.02 -0.01 0.02 0.01 0.00 7 6 0.02 0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 8 1 -0.01 -0.12 0.20 -0.04 0.26 -0.32 0.02 0.08 -0.12 9 1 0.11 0.13 0.15 -0.27 -0.22 -0.26 -0.12 -0.08 -0.09 10 1 -0.12 -0.20 0.22 -0.05 -0.03 0.22 -0.01 0.01 0.05 11 1 0.09 0.15 -0.28 -0.04 0.23 -0.29 -0.02 0.03 -0.03 12 1 -0.40 -0.13 -0.22 -0.29 -0.18 -0.25 -0.03 -0.02 -0.03 13 1 -0.12 -0.24 0.04 0.01 0.14 0.23 0.09 0.25 0.03 14 1 0.23 -0.05 0.18 0.06 0.01 0.05 -0.24 -0.33 -0.33 15 1 0.23 -0.03 -0.07 -0.16 0.20 -0.05 -0.39 -0.25 0.27 16 1 0.06 0.01 0.17 -0.10 0.01 0.07 0.14 -0.01 0.06 17 1 -0.24 -0.18 0.15 0.20 0.01 -0.08 -0.33 -0.08 0.14 18 1 -0.20 -0.02 -0.23 0.11 0.14 0.16 -0.24 -0.09 -0.27 37 38 39 ?A ?A ?A Frequencies -- 1755.2530 3020.2027 3030.5996 Red. masses -- 9.4995 1.0412 1.0405 Frc consts -- 17.2438 5.5958 5.6307 IR Inten -- 289.1258 35.5969 89.0555 Raman Activ -- 5.9895 43.1718 210.8898 Depolar -- 0.2854 0.2562 0.0382 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 0.70 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.03 0.04 0.00 0.02 0.02 0.00 7 6 -0.02 0.04 -0.01 -0.02 -0.01 -0.01 0.04 0.01 0.01 8 1 -0.23 0.18 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 9 1 0.18 -0.09 -0.03 0.00 0.02 -0.02 0.00 0.02 -0.02 10 1 -0.02 -0.02 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.01 12 1 -0.07 0.04 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 13 1 0.02 0.04 -0.01 0.18 -0.06 0.04 0.09 -0.03 0.02 14 1 -0.02 0.10 0.05 -0.40 -0.17 0.48 -0.20 -0.09 0.24 15 1 0.01 0.09 -0.07 -0.17 -0.23 -0.50 -0.08 -0.12 -0.24 16 1 0.15 0.04 0.02 -0.01 -0.11 0.00 0.03 0.23 -0.01 17 1 0.17 -0.13 -0.01 0.08 0.11 0.28 -0.17 -0.22 -0.57 18 1 0.14 -0.14 0.11 0.20 0.07 -0.21 -0.40 -0.13 0.41 40 41 42 ?A ?A ?A Frequencies -- 3053.8197 3060.2176 3072.5571 Red. masses -- 1.0354 1.1039 1.0715 Frc consts -- 5.6892 6.0910 5.9601 IR Inten -- 23.1306 50.3804 6.4326 Raman Activ -- 113.0139 106.8597 90.4316 Depolar -- 0.0154 0.7487 0.2856 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.06 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.02 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 -0.02 0.01 0.09 -0.01 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.04 8 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.19 -0.29 -0.16 9 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.09 0.63 -0.52 10 1 -0.51 0.17 -0.16 0.02 -0.01 0.01 0.09 -0.03 0.03 11 1 0.31 0.49 0.30 -0.01 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.05 -0.39 0.32 0.00 0.01 -0.01 -0.01 -0.06 0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.02 0.05 -0.02 0.01 14 1 0.02 0.01 -0.02 0.42 0.18 -0.47 0.03 0.01 -0.03 15 1 0.00 0.00 -0.01 -0.24 -0.31 -0.63 0.00 0.01 0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 0.00 0.00 0.01 -0.03 -0.03 -0.08 0.08 0.10 0.24 18 1 0.01 0.00 -0.01 0.06 0.02 -0.05 -0.20 -0.07 0.19 43 44 45 ?A ?A ?A Frequencies -- 3073.0182 3112.1382 3127.3115 Red. masses -- 1.0981 1.1012 1.1001 Frc consts -- 6.1100 6.2842 6.3390 IR Inten -- 46.1934 10.3303 27.9236 Raman Activ -- 63.5180 91.2449 87.6519 Depolar -- 0.4954 0.7467 0.5379 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.03 -0.02 -0.04 -0.01 -0.02 -0.04 -0.01 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.06 0.05 0.02 -0.05 0.03 -0.05 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 -0.13 -0.07 0.24 0.35 0.22 0.27 0.39 0.24 9 1 0.04 0.28 -0.23 0.02 0.18 -0.15 0.01 0.08 -0.08 10 1 0.04 -0.01 0.01 -0.41 0.15 -0.12 0.60 -0.20 0.18 11 1 0.00 0.00 0.00 -0.28 -0.47 -0.29 0.10 0.18 0.10 12 1 0.00 -0.03 0.02 -0.02 -0.25 0.23 -0.06 -0.35 0.29 13 1 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 14 1 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.18 -0.22 -0.53 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.46 0.17 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 ?A ?A ?A Frequencies -- 3136.2234 3191.8276 3194.0380 Red. masses -- 1.1033 1.0926 1.0949 Frc consts -- 6.3935 6.5583 6.5815 IR Inten -- 34.8490 11.7592 4.7368 Raman Activ -- 15.5716 48.6004 24.5766 Depolar -- 0.4630 0.4309 0.6479 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.08 0.02 -0.02 0.02 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.08 0.00 8 1 -0.28 -0.41 -0.26 -0.01 -0.02 -0.01 0.00 0.01 0.00 9 1 -0.03 -0.24 0.21 -0.01 -0.06 0.05 0.00 0.02 -0.01 10 1 0.18 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.16 -0.25 -0.17 -0.01 -0.02 -0.01 0.00 0.00 0.00 12 1 -0.06 -0.48 0.41 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 -0.05 0.02 -0.01 0.86 -0.31 0.20 -0.25 0.09 -0.06 14 1 0.00 0.00 0.01 0.07 0.04 -0.10 -0.02 -0.01 0.03 15 1 0.00 -0.01 -0.01 0.03 0.06 0.12 -0.01 -0.02 -0.03 16 1 0.00 0.00 0.00 0.03 0.27 -0.01 0.09 0.92 -0.05 17 1 0.00 0.00 0.00 0.01 0.01 0.04 0.04 0.05 0.14 18 1 0.00 0.00 0.00 0.03 0.01 -0.03 0.11 0.03 -0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 101.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 484.69367 870.248111201.44700 X 0.99994 -0.01112 -0.00019 Y 0.01111 0.99992 -0.00583 Z 0.00026 0.00583 0.99998 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. WARNING-- ASSUMPTION OF CLASSICAL BEHAVIOR FOR ROTATION MAY CAUSE SIGNIFICANT ERROR ROTATIONAL TEMPERATURES (KELVIN) 0.17870 0.09953 0.07209 ROTATIONAL CONSTANTS (GHZ) 3.72347 2.07382 1.50214 Zero-point vibrational energy 420297.7 (Joules/Mol) 100.45356 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 11 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 77.83 100.21 154.89 214.78 317.17 (KELVIN) 330.75 396.35 504.01 593.28 677.88 831.50 1013.44 1065.73 1174.86 1367.55 1459.60 1551.06 1563.27 1571.84 1639.24 1707.49 1732.81 1845.72 1872.78 1954.27 2059.87 2078.09 2090.17 2147.62 2173.29 2191.39 2201.13 2205.97 2210.95 2220.53 2255.39 2525.40 4345.37 4360.33 4393.74 4402.95 4420.70 4421.36 4477.65 4499.48 4512.30 4592.30 4595.48 Zero-point correction= 0.160083 (Hartree/Particle) Thermal correction to Energy= 0.169058 Thermal correction to Enthalpy= 0.170002 Thermal correction to Gibbs Free Energy= 0.126055 Sum of electronic and zero-point Energies= -326.981945 Sum of electronic and thermal Energies= -326.972970 Sum of electronic and thermal Enthalpies= -326.972026 Sum of electronic and thermal Free Energies= -327.015973 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 106.085 30.296 92.495 ELECTRONIC 0.000 0.000 0.000 TRANSLATIONAL 0.889 2.981 39.750 ROTATIONAL 0.889 2.981 27.718 VIBRATIONAL 104.308 24.335 25.026 VIBRATION 1 0.596 1.976 4.662 VIBRATION 2 0.598 1.969 4.163 VIBRATION 3 0.606 1.943 3.311 VIBRATION 4 0.618 1.903 2.681 VIBRATION 5 0.647 1.810 1.955 VIBRATION 6 0.652 1.795 1.880 VIBRATION 7 0.677 1.719 1.562 VIBRATION 8 0.727 1.575 1.165 VIBRATION 9 0.776 1.443 0.918 VIBRATION 10 0.828 1.314 0.734 VIBRATION 11 0.934 1.079 0.489 Q LOG10(Q) LN(Q) TOTAL BOT 0.104502D-57 -57.980875 -133.505897 TOTAL V=0 0.448397D+16 15.651663 36.039285 VIB (BOT) 0.102656D-70 -70.988616 -163.457329 VIB (BOT) 1 0.382005D+01 0.582069 1.340263 VIB (BOT) 2 0.296120D+01 0.471468 1.085594 VIB (BOT) 3 0.190349D+01 0.279550 0.643689 VIB (BOT) 4 0.135857D+01 0.133082 0.306433 VIB (BOT) 5 0.897115D+00 -0.047152 -0.108571 VIB (BOT) 6 0.856811D+00 -0.067115 -0.154537 VIB (BOT) 7 0.699574D+00 -0.155166 -0.357284 VIB (BOT) 8 0.526575D+00 -0.278539 -0.641361 VIB (BOT) 9 0.428298D+00 -0.368254 -0.847937 VIB (BOT) 10 0.357655D+00 -0.446536 -1.028187 VIB (BOT) 11 0.264221D+00 -0.578033 -1.330971 VIB (V=0) 0.440475D+03 2.643921 6.087854 VIB (V=0) 1 0.435263D+01 0.638752 1.470780 VIB (V=0) 2 0.350312D+01 0.544454 1.253653 VIB (V=0) 3 0.246806D+01 0.392356 0.903434 VIB (V=0) 4 0.194766D+01 0.289513 0.666627 VIB (V=0) 5 0.152704D+01 0.183851 0.423332 VIB (V=0) 6 0.149203D+01 0.173778 0.400138 VIB (V=0) 7 0.135989D+01 0.133502 0.307401 VIB (V=0) 8 0.122614D+01 0.088541 0.203872 VIB (V=0) 9 0.115836D+01 0.063844 0.147006 VIB (V=0) 10 0.111475D+01 0.047177 0.108630 VIB (V=0) 11 0.106552D+01 0.027561 0.063463 ELECTRONIC 0.100000D+01 0.000000 0.000000 TRANSLATIONAL 0.399470D+08 7.601484 17.503065 ROTATIONAL 0.254834D+06 5.406257 12.448367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001022 -0.000006332 0.000000607 2 6 -0.000001229 0.000002440 0.000001771 3 6 0.000001111 0.000001355 0.000002461 4 7 0.000000197 -0.000007079 -0.000000209 5 6 -0.000000922 0.000001923 -0.000003104 6 6 -0.000000397 0.000006464 0.000000561 7 6 0.000000139 -0.000005686 0.000000862 8 1 0.000002778 -0.000000939 0.000003578 9 1 0.000001371 0.000004300 0.000002645 10 1 -0.000000967 0.000004773 -0.000002516 11 1 -0.000001396 0.000004497 -0.000004553 12 1 -0.000001642 -0.000000291 -0.000004578 13 1 -0.000001221 0.000003094 0.000000931 14 1 -0.000000197 0.000004478 0.000003106 15 1 -0.000000451 0.000003785 -0.000002432 16 1 0.000001261 -0.000008485 0.000000668 17 1 -0.000000380 -0.000004316 -0.000003193 18 1 0.000000924 -0.000003980 0.000003393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008485 RMS 0.000003162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003759 RMS 0.000000953 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00031 0.00109 0.00230 0.00251 0.00694 Eigenvalues --- 0.01638 0.03894 0.04315 0.04475 0.04713 Eigenvalues --- 0.04889 0.06348 0.06361 0.06605 0.06628 Eigenvalues --- 0.07666 0.10886 0.12608 0.12917 0.13433 Eigenvalues --- 0.13673 0.15970 0.16736 0.17114 0.17807 Eigenvalues --- 0.18284 0.18743 0.20451 0.22395 0.24080 Eigenvalues --- 0.27632 0.29369 0.32459 0.32731 0.32818 Eigenvalues --- 0.33177 0.33688 0.33849 0.34058 0.34642 Eigenvalues --- 0.34865 0.35224 0.35556 0.37430 0.37841 Eigenvalues --- 0.46228 0.50160 0.815651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 62.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00174435 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32133 0.00000 0.00000 0.00000 0.00000 2.32133 R2 2.89007 0.00000 0.00000 0.00000 0.00000 2.89007 R3 2.60459 0.00000 0.00000 0.00001 0.00001 2.60460 R4 2.90733 0.00000 0.00000 -0.00001 -0.00001 2.90732 R5 2.06561 0.00000 0.00000 0.00000 0.00000 2.06561 R6 2.06991 0.00000 0.00000 0.00001 0.00001 2.06992 R7 2.74339 0.00000 0.00000 -0.00001 -0.00001 2.74339 R8 2.75093 0.00000 0.00000 0.00000 0.00000 2.75093 R9 2.06987 0.00000 0.00000 0.00000 0.00000 2.06987 R10 2.07118 0.00000 0.00000 0.00000 0.00000 2.07118 R11 2.06880 0.00000 0.00000 0.00000 0.00000 2.06880 R12 2.05673 0.00000 0.00000 0.00000 0.00000 2.05672 R13 2.07768 0.00000 0.00000 -0.00005 -0.00005 2.07763 R14 2.07697 0.00000 0.00000 0.00006 0.00006 2.07702 R15 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R16 2.07621 0.00000 0.00000 0.00003 0.00003 2.07624 R17 2.07551 0.00000 0.00000 -0.00004 -0.00004 2.07548 A1 2.08748 0.00000 0.00000 0.00000 0.00000 2.08748 A2 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12272 A3 2.07261 0.00000 0.00000 0.00002 0.00002 2.07264 A4 1.95486 0.00000 0.00000 0.00004 0.00004 1.95490 A5 1.83074 0.00000 0.00000 -0.00001 -0.00001 1.83073 A6 1.96413 0.00000 0.00000 -0.00002 -0.00002 1.96410 A7 1.90800 0.00000 0.00000 0.00001 0.00001 1.90800 A8 1.93042 0.00000 0.00000 -0.00001 -0.00001 1.93041 A9 1.87045 0.00000 0.00000 -0.00001 -0.00001 1.87044 A10 2.20287 0.00000 0.00000 0.00002 0.00002 2.20289 A11 2.07394 0.00000 0.00000 -0.00002 -0.00003 2.07392 A12 2.00621 0.00000 0.00000 -0.00005 -0.00005 2.00616 A13 1.93093 0.00000 0.00000 -0.00001 -0.00001 1.93092 A14 1.95577 0.00000 0.00000 0.00001 0.00001 1.95577 A15 1.92254 0.00000 0.00000 0.00002 0.00002 1.92256 A16 1.88256 0.00000 0.00000 -0.00002 -0.00002 1.88255 A17 1.88720 0.00000 0.00000 -0.00001 -0.00001 1.88719 A18 1.88267 0.00000 0.00000 0.00001 0.00001 1.88268 A19 1.94791 0.00000 0.00000 0.00000 0.00000 1.94791 A20 1.93348 0.00000 0.00000 -0.00031 -0.00031 1.93317 A21 1.92563 0.00000 0.00000 0.00030 0.00030 1.92593 A22 1.89091 0.00000 0.00000 -0.00010 -0.00010 1.89082 A23 1.88471 0.00000 0.00000 0.00011 0.00011 1.88483 A24 1.87903 0.00000 0.00000 0.00000 0.00000 1.87903 A25 1.89135 0.00000 0.00000 0.00002 0.00002 1.89136 A26 1.93140 0.00000 0.00000 0.00012 0.00012 1.93152 A27 1.92648 0.00000 0.00000 -0.00013 -0.00013 1.92635 A28 1.91123 0.00000 0.00000 -0.00010 -0.00010 1.91113 A29 1.91512 0.00000 0.00000 0.00010 0.00010 1.91522 A30 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 D1 1.60853 0.00000 0.00000 0.00023 0.00023 1.60876 D2 -0.45919 0.00000 0.00000 0.00020 0.00020 -0.45899 D3 -2.48678 0.00000 0.00000 0.00023 0.00023 -2.48655 D4 -1.50485 0.00000 0.00000 -0.00010 -0.00010 -1.50495 D5 2.71061 0.00000 0.00000 -0.00013 -0.00013 2.71048 D6 0.68302 0.00000 0.00000 -0.00010 -0.00010 0.68293 D7 -3.10224 0.00000 0.00000 0.00192 0.00192 -3.10031 D8 0.01864 0.00000 0.00000 -0.00110 -0.00110 0.01753 D9 0.01055 0.00000 0.00000 0.00226 0.00226 0.01281 D10 3.13142 0.00000 0.00000 -0.00077 -0.00077 3.13066 D11 -3.03414 0.00000 0.00000 0.00002 0.00002 -3.03412 D12 1.14745 0.00000 0.00000 0.00004 0.00004 1.14749 D13 -0.94853 0.00000 0.00000 0.00001 0.00001 -0.94852 D14 -1.01280 0.00000 0.00000 0.00004 0.00004 -1.01276 D15 -3.11441 0.00000 0.00000 0.00006 0.00006 -3.11434 D16 1.07280 0.00000 0.00000 0.00003 0.00003 1.07283 D17 1.04276 0.00000 0.00000 0.00002 0.00002 1.04278 D18 -1.05885 0.00000 0.00000 0.00005 0.00005 -1.05880 D19 3.12836 0.00000 0.00000 0.00002 0.00002 3.12837 D20 0.03571 0.00000 0.00000 -0.00582 -0.00582 0.02990 D21 -2.07296 0.00000 0.00000 -0.00548 -0.00548 -2.07844 D22 2.13119 0.00000 0.00000 -0.00547 -0.00547 2.12572 D23 -3.08586 0.00000 0.00000 -0.00289 -0.00289 -3.08875 D24 1.08866 0.00000 0.00000 -0.00256 -0.00256 1.08610 D25 -0.99038 0.00000 0.00000 -0.00255 -0.00255 -0.99293 D26 0.03567 0.00000 0.00000 0.00306 0.00306 0.03873 D27 -2.06011 0.00000 0.00000 0.00310 0.00310 -2.05701 D28 2.13325 0.00000 0.00000 0.00311 0.00311 2.13636 D29 -3.12436 0.00000 0.00000 0.00037 0.00037 -3.12399 D30 1.06305 0.00000 0.00000 0.00041 0.00041 1.06345 D31 -1.02678 0.00000 0.00000 0.00042 0.00042 -1.02636 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.006575 0.001800 NO RMS Displacement 0.001744 0.001200 NO Predicted change in Energy=-2.419985D-08 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(1,2) 1.2284 -DE/DX = 0. ! ! R2 R(2,3) 1.5294 -DE/DX = 0. ! ! R3 R(2,4) 1.3783 -DE/DX = 0. ! ! R4 R(3,5) 1.5385 -DE/DX = 0. ! ! R5 R(3,8) 1.0931 -DE/DX = 0. ! ! R6 R(3,9) 1.0954 -DE/DX = 0. ! ! R7 R(4,6) 1.4517 -DE/DX = 0. ! ! R8 R(4,7) 1.4557 -DE/DX = 0. ! ! R9 R(5,10) 1.0953 -DE/DX = 0. ! ! R10 R(5,11) 1.096 -DE/DX = 0. ! ! R11 R(5,12) 1.0948 -DE/DX = 0. ! ! R12 R(6,13) 1.0884 -DE/DX = 0. ! ! R13 R(6,14) 1.0995 -DE/DX = 0. ! ! R14 R(6,15) 1.0991 -DE/DX = 0. ! ! R15 R(7,16) 1.0888 -DE/DX = 0. ! ! R16 R(7,17) 1.0987 -DE/DX = 0. ! ! R17 R(7,18) 1.0983 -DE/DX = 0. ! ! A1 A(1,2,3) 119.6037 -DE/DX = 0. ! ! A2 A(1,2,4) 121.624 -DE/DX = 0. ! ! A3 A(3,2,4) 118.752 -DE/DX = 0. ! ! A4 A(2,3,5) 112.0051 -DE/DX = 0. ! ! A5 A(2,3,8) 104.8937 -DE/DX = 0. ! ! A6 A(2,3,9) 112.5361 -DE/DX = 0. ! ! A7 A(5,3,8) 109.3201 -DE/DX = 0. ! ! A8 A(5,3,9) 110.6052 -DE/DX = 0. ! ! A9 A(8,3,9) 107.1689 -DE/DX = 0. ! ! A10 A(2,4,6) 126.2149 -DE/DX = 0. ! ! A11 A(2,4,7) 118.8282 -DE/DX = 0. ! ! A12 A(6,4,7) 114.9473 -DE/DX = 0. ! ! A13 A(3,5,10) 110.6342 -DE/DX = 0. ! ! A14 A(3,5,11) 112.0572 -DE/DX = 0. ! ! A15 A(3,5,12) 110.1535 -DE/DX = 0. ! ! A16 A(10,5,11) 107.863 -DE/DX = 0. ! ! A17 A(10,5,12) 108.1288 -DE/DX = 0. ! ! A18 A(11,5,12) 107.869 -DE/DX = 0. ! ! A19 A(4,6,13) 111.6071 -DE/DX = 0. ! ! A20 A(4,6,14) 110.7803 -DE/DX = 0. ! ! A21 A(4,6,15) 110.3305 -DE/DX = 0. ! ! A22 A(13,6,14) 108.3414 -DE/DX = 0. ! ! A23 A(13,6,15) 107.986 -DE/DX = 0. ! ! A24 A(14,6,15) 107.6606 -DE/DX = 0. ! ! A25 A(4,7,16) 108.3661 -DE/DX = 0. ! ! A26 A(4,7,17) 110.6609 -DE/DX = 0. ! ! A27 A(4,7,18) 110.3794 -DE/DX = 0. ! ! A28 A(16,7,17) 109.5057 -DE/DX = 0. ! ! A29 A(16,7,18) 109.7281 -DE/DX = 0. ! ! A30 A(17,7,18) 108.1927 -DE/DX = 0. ! ! D1 D(1,2,3,5) 92.1622 -DE/DX = 0. ! ! D2 D(1,2,3,8) -26.3098 -DE/DX = 0. ! ! D3 D(1,2,3,9) -142.4818 -DE/DX = 0. ! ! D4 D(4,2,3,5) -86.2215 -DE/DX = 0. ! ! D5 D(4,2,3,8) 155.3064 -DE/DX = 0. ! ! D6 D(4,2,3,9) 39.1344 -DE/DX = 0. ! ! D7 D(1,2,4,6) -177.7451 -DE/DX = 0. ! ! D8 D(1,2,4,7) 1.0678 -DE/DX = 0. ! ! D9 D(3,2,4,6) 0.6046 -DE/DX = 0. ! ! D10 D(3,2,4,7) 179.4174 -DE/DX = 0. ! ! D11 D(2,3,5,10) -173.8432 -DE/DX = 0. ! ! D12 D(2,3,5,11) 65.7438 -DE/DX = 0. ! ! D13 D(2,3,5,12) -54.347 -DE/DX = 0. ! ! D14 D(8,3,5,10) -58.0293 -DE/DX = 0. ! ! D15 D(8,3,5,11) -178.4423 -DE/DX = 0. ! ! D16 D(8,3,5,12) 61.4669 -DE/DX = 0. ! ! D17 D(9,3,5,10) 59.7455 -DE/DX = 0. ! ! D18 D(9,3,5,11) -60.6674 -DE/DX = 0. ! ! D19 D(9,3,5,12) 179.2418 -DE/DX = 0. ! ! D20 D(2,4,6,13) 2.0461 -DE/DX = 0. ! ! D21 D(2,4,6,14) -118.7717 -DE/DX = 0. ! ! D22 D(2,4,6,15) 122.1082 -DE/DX = 0. ! ! D23 D(7,4,6,13) -176.8068 -DE/DX = 0. ! ! D24 D(7,4,6,14) 62.3754 -DE/DX = 0. ! ! D25 D(7,4,6,15) -56.7448 -DE/DX = 0. ! ! D26 D(2,4,7,16) 2.0437 -DE/DX = 0. ! ! D27 D(2,4,7,17) -118.0356 -DE/DX = 0. ! ! D28 D(2,4,7,18) 122.2262 -DE/DX = 0. ! ! D29 D(6,4,7,16) -179.0127 -DE/DX = 0. ! ! D30 D(6,4,7,17) 60.9081 -DE/DX = 0. ! ! D31 D(6,4,7,18) -58.8301 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C5H11N1O1|PCUSER|05-Jul-2002|0||#N G EOM=ALLCHECK GUESS=TCHECK RB3LYP/6-31G(D) FREQ||B3LYP/6-31G(d) optimiz ed dmpa||0,1|O,0.2814844419,-0.2527295009,-1.7925657751|C,0.2726492581 ,-0.2530904944,-0.5642002896|C,1.5968563902,-0.2424899102,0.2008457451 |N,-0.9058863185,-0.2287703288,0.1500438344|C,2.0574629133,1.186628583 8,0.5361481836|C,-1.0319714509,-0.1806816077,1.5954995858|C,-2.1671998 727,-0.2258501782,-0.5767499315|H,2.3176011187,-0.7046781832,-0.478650 219|H,1.563968213,-0.859135147,1.1055350721|H,3.0564130511,1.174830195 5,0.9852628742|H,1.3788030023,1.6835976077,1.2387891135|H,2.1006069345 ,1.7924737269,-0.3746721489|H,-0.0593345636,-0.1288843655,2.0811427032 |H,-1.5591992505,-1.0694800094,1.9708488319|H,-1.6104221377,0.70315767 05,1.899157648|H,-1.9494032291,-0.281666368,-1.6421179666|H,-2.7340617 057,0.6913472389,-0.3657585288|H,-2.7824261668,-1.0854324176,-0.278577 7798||Version=x86-Win32-G98RevA.3|HF=-327.142028|RMSD=2.407e-009|RMSF= 3.162e-006|Dipole=-0.3223394,0.0707855,1.3667088|DipoleDeriv=-0.714731 7,-0.0266862,0.0158345,0.0023393,-0.3560308,-0.0105663,0.299929,-0.048 605,-1.2569451,1.5245847,0.0757084,-0.4458877,-0.0145193,0.1293733,0.0 172352,-0.5294223,0.0693643,1.3565899,-0.1194166,-0.0209946,-0.1172361 ,-0.0780735,0.0796076,-0.0669413,-0.1011212,-0.0661706,0.0770398,-1.15 89594,-0.0273259,0.4249022,0.0022593,-0.3117909,-0.0137617,0.2216231,- 0.0002101,-0.7419835,0.0741451,-0.0132222,-0.0123934,0.0854479,0.10621 46,0.0360334,-0.0232038,0.0106442,0.0901015,0.1349311,0.0129035,-0.119 1256,0.0095679,0.320706,-0.0053414,-0.2122812,-0.0121092,0.5812322,0.5 157777,0.005102,0.1057041,0.0007229,0.3249345,-0.0099039,0.2583474,-0. 0042359,0.0393564,-0.0266789,0.0290938,0.038353,0.0295726,0.0028199,-0 .0406324,0.0686213,-0.0645879,-0.0061172,0.0202815,-0.0481256,0.005642 7,-0.034463,-0.0454892,0.0865467,-0.0257444,0.098444,-0.0913113,-0.143 9635,-0.030296,-0.0888514,-0.0389047,0.0219496,-0.0147046,-0.1017295,- 0.017805,0.0291464,-0.0262616,0.0656223,0.0960406,0.0413538,-0.0145249 ,-0.0548188,0.0750019,-0.0753211,-0.0318184,0.0726787,-0.0020777,-0.00 85939,-0.0143965,-0.0220287,0.0551959,0.0296335,0.0972598,-0.0585508,- 0.0615697,-0.0102011,-0.0968695,-0.0030541,0.0725775,-0.0031915,-0.064 4409,-0.0069112,0.0129328,-0.0070862,-0.0837018,0.0931081,-0.1030605,- 0.0991063,0.0977706,0.0570814,0.0223137,-0.0601399,-0.0130817,0.081466 6,0.0899517,0.1067352,-0.0936305,-0.0838345,0.0504803,-0.0060023,-0.04 28672,0.1401207,0.0064375,0.0420063,0.0015178,0.0866629,-0.0047662,-0. 0515355,-0.0072317,-0.007235,-0.1030338,0.0519,-0.0166509,0.124333,-0. 1105737,-0.0327479,0.0166561,-0.0691586,0.0574223,-0.1077359,-0.065603 ,-0.0059347,-0.1173782,-0.091671,0.0484285,0.0321048,0.0803224,0.05314 76|Polar=73.6765626,2.7870254,49.9104444,-3.1274606,1.0204737,65.11925 99|PolarDeriv=0.2861101,-0.1100618,-0.0806194,-2.8220767,-0.1776845,0. 1126941,0.5898861,0.8652069,-0.1489019,-0.0015705,-3.2096459,-0.049054 6,-5.3379677,-0.558318,-0.0592736,2.7531504,-0.5466794,-11.6722662,3.9 49596,0.2509941,0.3370895,-1.8302744,0.5887419,2.2507498,-1.0705656,0. 4800786,-0.3849069,0.2564828,0.4465049,-0.6300644,0.0647323,0.7294358, -0.3941507,-1.0306319,-0.267383,3.3247605,-0.3044472,0.772202,-1.05033 51,2.810747,-1.4366773,-1.3610973,-0.3407214,-3.2377593,-0.3853282,-2. 3051567,-1.7622669,2.2933269,3.9835836,-1.4898842,-1.5033006,-1.450266 2,2.9350744,-1.5402492,-4.1739682,-0.2654968,-1.8412958,1.7006657,0.00 02805,-0.2437734,0.144919,-0.1491359,0.0162922,0.0653276,0.1782087,0.2 120269,2.107962,0.2254378,0.8556962,-1.8321551,-0.1232594,1.9986109,-4 .0549215,-1.390668,1.3773783,-3.6803529,0.945478,0.6203198,1.4902987,2 .0959228,0.3814744,2.2118165,1.5109962,-1.856256,-3.2117228,1.4279818, 1.60745,-0.0753294,-3.2978853,1.2535071,-1.3146898,-0.2909708,3.227337 5,-3.2970146,-0.3205796,0.6121831,-0.1885545,4.2743316,0.2279798,-0.19 9209,-3.8610819,0.1811477,-2.1913483,-0.4163076,-2.5071478,2.0689774,0 .2321305,-3.1462847,3.044005,0.1025152,3.9934857,-1.3536768,-0.2580352 ,-2.2673027,0.2331847,5.3037488,-0.289331,-0.1673151,-1.2151088,0.2982 881,-0.2015331,-0.2609042,-1.4094046,0.0455672,0.333075,2.5764284,4.36 13095,-1.8397009,1.3386685,-2.4091563,0.8806401,1.0570253,-1.1591488,2 .5256762,-2.3201077,0.8844157,-1.2869936,-0.8846987,-2.5475355,0.87581 96,-0.7827502,1.9494523,-1.8384765,-2.4830747,-0.0394082,-1.5426697,0. 1619044,1.2738153,-0.024525,0.5260394,-0.3605415,0.8156744,-3.3303505, 0.0260598,2.5702535,-1.573774,1.1951975,-0.0583345,1.9679083,0.7193736 ,-2.561406,4.4595094,9.4880894,1.5369241,0.557226,2.9498243,0.302125,0 .9617385,0.6266444,2.1027866,0.0234741,-0.0448973,0.7516256,0.3425668, 2.4409098,0.2281813,0.0822039,2.8537336,0.9196273,2.0928391,-2.2290178 ,1.1237913,-1.3536033,2.0673654,-0.5768725,-0.7353911,-0.2933714,-1.65 20102,2.7901975,-0.4920424,1.8143616,1.0943656,1.2219002,-0.2941011,1. 0780076,-1.2535554,2.2272774,3.1249043,1.1270365,1.4247812,-0.17651,-1 .1135155,-0.4017634,0.0779353,0.0543634,0.4876576,3.6677565,-0.7292592 ,-2.7148009,1.1976629,-0.4686156,-0.9646582,-2.2659556,0.6097097,2.590 0177,-4.218901,5.2521389,0.4211611,0.1857858,1.6213953,0.1529774,1.956 6513,0.2357829,0.8410017,0.2684165,0.1253325,1.2813829,-0.0226446,0.73 82478,0.1039863,0.2085532,2.7179253,0.1617113,2.4659856,-2.8759578,-2. 1198143,-1.5339374,2.4698716,0.8655686,-1.9092199,-1.1889243,-2.91548, -4.8435186,1.1645235,3.1350636,-2.5193644,0.4694536,0.8846746,1.135882 6,-2.1979794,-2.8979571,3.8844685,-3.0337612,2.1784832,-1.5288863,2.32 34365,-0.7014074,-1.8907816,1.2844141,-2.8962273,4.3463023,-1.0572483, 2.8202366,2.1775945,0.5588553,-0.7161992,0.8718172,-2.1734912,2.531569 ,3.0527243,2.3521244,-0.0091519,-0.1977108,-0.9917199,-0.0123222,-0.39 38829,-0.0442891,-0.8913281,-0.1960188,-0.0076832,-1.5388251,-0.202686 2,-1.1414364,-0.0329345,-0.2707724,-0.8784451,-0.297401,-6.2150483,-5. 7464419,3.0822551,-1.629008,-0.0339014,0.1945474,0.304783,2.8881927,-3 .9539037,4.8097262,0.3585058,0.4226718,0.4451283,0.9536329,0.2026522,0 .6209024,-1.3901025,1.5870592,0.3545881,-6.0877963,-3.3245731,-1.78696 97,0.3145672,-0.0204917,0.3213294,-2.9015696,-4.0962406,-4.6331559,-0. 0880824,0.6574177,-0.5035647,1.3656844,0.1134722,0.7643341,-1.4359334, -1.6870941,0.6874978|HyperPolar=51.4831348,-4.3790298,-49.1699971,1.63 9852,-24.9003512,-1.6842066,33.7616375,9.1451694,-1.1881259,65.8279693 |PG=C01 [X(C5H11N1O1)]|NImag=0||0.11739716,-0.00237070,0.03221161,-0.0 1013209,0.00092387,0.78380172,-0.10980636,0.00091764,-0.02605832,0.590 24619,0.00129391,-0.07567964,-0.00111861,-0.00275237,0.22069581,-0.014 84496,-0.00056240,-0.66747326,0.00136883,0.00606971,0.93752799,0.00295 670,0.00213370,-0.01443859,-0.15912632,0.00133094,-0.03108252,0.497223 84,0.00132017,0.01955732,0.00029859,0.00834912,-0.08495299,0.00394598, -0.04154197,0.47676369,-0.03686728,-0.00146346,-0.04327727,-0.03099670 ,0.00186592,-0.09476887,-0.06256068,-0.02638018,0.59451226,0.00136243, 0.00047280,0.05125280,-0.27034599,0.00260776,0.05119259,-0.02840030,-0 .00126848,0.01308908,0.65948890,0.00057314,0.01750131,-0.00075228,0.00 375790,-0.03860463,-0.00367726,-0.00009471,0.00726588,0.00098612,-0.00 718266,0.10698617,0.05875375,-0.00116153,-0.07028014,0.06132396,-0.003 68824,-0.15782106,-0.01007300,0.00097250,0.01301569,-0.05515996,0.0125 8805,0.66300169,-0.00047080,0.00225788,-0.00012342,-0.00966913,-0.0314 9653,-0.00789528,-0.08679105,-0.03242325,-0.00609968,-0.00160987,0.001 19084,-0.00051194,0.56721964,0.00224279,-0.00137205,0.00459102,-0.0141 9829,0.00208632,-0.00830762,-0.02215703,-0.16961925,-0.01883897,0.0035 1476,-0.00074834,-0.00022285,-0.03408889,0.47922471,-0.00149419,0.0029 7048,-0.00118108,-0.00583336,-0.01563991,-0.00507083,-0.00493663,-0.02 336972,-0.08312648,0.00056348,-0.00080333,-0.00020045,-0.00454220,-0.0 2111355,0.57638435,-0.00578920,-0.00000872,0.00555804,0.01159729,0.000 88757,0.02336617,-0.00197334,0.00083414,0.00122515,-0.11228356,0.00074 994,0.01616262,-0.00012480,0.00029592,-0.00019926,0.62500318,-0.000447 51,0.00939122,0.00025731,0.00099498,-0.01463655,-0.00046117,0.00097002 ,-0.00158460,-0.00018548,0.00078625,-0.05795039,-0.00531041,-0.0003645 8,-0.00042248,0.00029661,0.00190407,0.55680723,-0.00250361,-0.00051843 ,0.00870521,0.01816887,0.00033985,-0.02348976,0.00099140,-0.00232263,0 .00133208,-0.00001700,-0.00403046,-0.22674941,-0.00089943,0.00129234,0 .00005429,0.03164520,-0.00224960,0.49617222,-0.00222261,-0.00031113,-0 .01018204,-0.04669882,0.00026267,-0.00241707,0.00065726,0.00093206,0.0 0315297,-0.18602503,0.00063617,-0.05203345,-0.00019464,-0.00029918,-0. 00005429,0.00283569,-0.00032903,-0.00499898,0.51427773,-0.00059068,-0. 00179549,-0.00047934,0.00031875,-0.00225362,0.00106356,-0.00037654,0.0 0657000,0.00033679,0.00122865,-0.06751799,0.00008607,0.00165185,-0.000 15741,0.00052255,-0.00114777,-0.00079638,-0.00149446,-0.00033430,0.564 42087,0.00085281,0.00007967,-0.00831174,0.00161247,0.00044648,0.027883 06,0.00279668,0.00027100,-0.00236730,-0.03772203,-0.00077250,-0.135224 67,0.00042286,-0.00072343,0.00003003,-0.03360878,-0.00067208,-0.023994 24,-0.06559829,0.00210419,0.59899424,0.00446644,-0.00205207,0.00016177 ,-0.02566635,0.01307599,0.02218712,-0.16536112,0.07540243,0.11017215,- 0.00379377,0.00008724,-0.00435866,0.00824227,-0.00529258,-0.00796410,0 .00020670,0.00005027,-0.00098190,-0.00054695,-0.00053993,0.00102242,0. 18207928,-0.00087175,0.00009911,0.00084928,-0.00119704,-0.00026335,-0. 00161194,0.07620998,-0.09388023,-0.06637909,0.00009069,0.00030174,0.00 038582,0.02052306,-0.01610314,-0.02122862,-0.00031946,0.00027417,0.000 52468,-0.00013886,0.00029309,-0.00012832,-0.07821535,0.10378754,-0.001 06888,-0.00017983,0.00076647,-0.01280052,0.00778723,0.00853693,0.11551 618,-0.06861750,-0.15610381,-0.00201920,-0.00028379,-0.00212750,0.0036 4788,-0.00307616,-0.00383127,-0.00010121,-0.00023383,-0.00102305,-0.00 057019,-0.00057446,0.00047065,-0.11926316,0.07680139,0.16708073,-0.005 66447,-0.00239855,-0.00528101,0.00996200,0.01822989,-0.02239018,-0.053 61573,-0.00174786,0.00818748,-0.00046204,-0.00102489,0.00128077,-0.000 38011,-0.00621468,0.00943881,-0.00189942,0.00072916,0.00049306,-0.0000 5215,-0.00063385,0.00004884,-0.00007172,-0.01344637,0.01762754,0.05427 841,-0.00070959,0.00019640,-0.00093408,-0.00159606,0.00002855,-0.00139 079,-0.00176929,-0.12604781,0.12009277,0.00072710,0.00012538,-0.000176 85,-0.00184893,-0.01918634,0.02706005,0.00067521,0.00068767,0.00109004 ,0.00020707,-0.00002886,-0.00022914,-0.00081930,0.00885955,-0.01116243 ,0.00669981,0.13846493,-0.00602066,-0.00031013,-0.00193748,0.00697580, 0.00620333,-0.01416087,0.00686064,0.12140435,-0.22912665,-0.00146137,- 0.00067608,0.00061346,-0.00030392,-0.00558057,0.00845599,0.00109750,-0 .00107115,-0.00147300,-0.00010236,-0.00005639,0.00034870,0.00011546,0. 01149327,-0.01616907,-0.01086594,-0.13037085,0.25062200,-0.00036138,0. 00023722,-0.00037198,0.00175948,-0.00192354,0.00063374,-0.00770128,-0. 00018666,-0.00329328,-0.00029734,-0.00020031,-0.00005170,-0.27079810,0 .00651460,-0.09875446,0.00012854,-0.00003039,-0.00023879,0.00019057,0. 00017521,0.00016961,0.00078105,-0.00009363,-0.00012380,0.00013218,-0.0 0008809,0.00049335,0.29169116,-0.00088332,0.00126493,-0.00179853,0.002 11517,-0.00720910,0.00124697,-0.03182914,-0.00153813,-0.01472249,-0.00 157812,0.00049925,-0.00022256,0.00689529,-0.04767336,0.00333233,-0.000 04352,-0.00006377,-0.00052636,0.00001909,0.00040322,0.00033828,0.00060 096,0.00156200,0.00007584,0.00041355,0.00148855,0.00072670,-0.00565271 ,0.05251988,-0.00025471,-0.00009225,0.00035377,0.00070767,-0.00152004, 0.00009232,-0.00560306,0.00002758,-0.00334045,-0.00047816,0.00011766,- 0.00006391,-0.09849191,0.00299452,-0.09431297,-0.00006478,0.00004297,- 0.00026767,0.00001627,0.00011009,0.00011539,-0.00010470,0.00022271,-0. 00012846,0.00044914,-0.00014471,0.00052264,0.10921325,-0.00173918,0.09 693485,-0.00006263,0.00010430,-0.00013063,0.00084479,0.00027866,-0.000 43179,0.00774044,-0.00452511,-0.00829822,0.00018192,-0.00010249,0.0000 5226,-0.15352428,0.07258317,0.10532633,-0.00015317,-0.00050630,0.00033 674,-0.00004095,0.00006089,-0.00012191,0.00022813,-0.00271698,-0.00073 770,0.00019846,0.00084390,0.00025496,-0.01803800,0.01277042,0.02071780 ,0.16363407,-0.00086858,0.00032321,0.00004567,0.00311540,0.00055449,-0 .00007216,0.01969863,-0.01401348,-0.02057931,-0.00080472,0.00032578,0. 00005602,0.07236162,-0.10026834,-0.07357969,-0.00076926,0.00022878,-0. 00055186,-0.00027486,-0.00003536,0.00019057,-0.00292808,-0.00577346,-0 .00095412,0.00041961,0.00135533,0.00066596,0.00061649,-0.00077434,0.00 027229,-0.07788229,0.10981917,-0.00080599,-0.00001636,0.00012687,0.002 35912,-0.00045798,-0.00080066,0.00253989,-0.00258206,-0.00426771,-0.00 079647,0.00053556,0.00030141,0.10514955,-0.07342691,-0.15857766,-0.000 12496,0.00020314,-0.00005009,-0.00008162,-0.00005761,0.00002130,-0.000 74768,-0.00108157,0.00102977,-0.00048927,0.00005624,0.00063672,-0.0086 4134,0.00725993,0.01022031,-0.11655316,0.08287250,0.16772236,0.0002197 7,0.00075895,-0.00074029,-0.00009909,-0.00101212,0.00255119,-0.0013508 7,-0.00613704,0.00844449,0.00009217,0.00023982,-0.00027973,-0.05122738 ,-0.00361388,0.00799288,0.00019713,-0.00019867,0.00037123,-0.00002422, -0.00007059,-0.00009628,0.00022508,0.00064293,-0.00043686,0.00007723,- 0.00227530,-0.00055068,0.00284211,0.01740866,-0.02616128,-0.00079806,- 0.01272095,0.01814393,0.04984893,0.00060091,0.00095757,-0.00189515,0.0 0093561,0.00011869,0.00406454,-0.00266854,-0.01925125,0.02591486,-0.00 012548,0.00023154,-0.00052045,-0.00414971,-0.12610015,0.12103548,0.000 17046,0.00011555,0.00003589,-0.00000655,-0.00004686,0.00003764,0.00065 195,0.00115733,0.00016123,-0.00230771,-0.00564144,-0.00226137,0.000612 59,-0.00043878,-0.00020593,-0.00049076,0.00929969,-0.01321419,0.006831 71,0.13982798,0.00061968,0.00009212,0.00049040,-0.00061305,-0.00009544 ,0.00062498,-0.00010186,-0.00486235,0.00808889,0.00033679,0.00005791,- 0.00013806,0.00881627,0.12293590,-0.23867525,-0.00009499,0.00009178,-0 .00007867,-0.00010351,-0.00000055,-0.00002938,0.00011418,0.00054319,0. 00069991,-0.00100613,-0.00237153,0.00071832,0.00108584,0.00576320,-0.0 1036232,-0.00030210,0.01086046,-0.01678320,-0.00882508,-0.13286025,0.2 5537908,0.00054471,0.00001395,-0.00053137,-0.00108310,-0.00001308,0.00 054305,-0.00271004,0.00054384,0.00198628,0.00679735,0.00038042,0.00099 130,-0.00048897,-0.00019062,0.00011254,-0.27951394,-0.01275663,-0.1122 5886,0.00085420,0.00011373,0.00042267,0.00005370,-0.00018220,0.0003146 0,-0.00271308,0.00063381,0.00282312,-0.00017671,0.00006575,0.00015946, -0.00025467,-0.00015638,0.00017960,0.00007394,0.00006625,-0.00003416,0 .30403866,0.00009749,-0.00011866,0.00004488,-0.00019093,0.00072438,-0. 00003831,0.00038995,0.00071980,-0.00084527,-0.00081429,-0.00209548,-0. 00036992,-0.00080320,0.00041814,0.00066051,-0.01232110,-0.05001770,-0. 00534892,0.00011568,-0.00006829,-0.00010088,-0.00005948,-0.00031732,0. 00016148,0.00139143,-0.00016909,-0.00029584,0.00004396,-0.00010032,-0. 00008846,-0.00039238,-0.00102234,-0.00010928,0.00016206,-0.00022646,-0 .00017263,0.01277301,0.04773619,0.00084748,0.00008359,0.00002693,-0.00 401682,-0.00008808,0.00122750,0.00078670,0.00062688,-0.00078009,-0.034 30167,-0.00119009,-0.01811864,0.00057601,0.00006187,0.00005787,-0.0997 3371,-0.00511758,-0.10193212,0.00383970,-0.00056802,-0.00619296,-0.000 14568,-0.00030751,0.00044899,0.00197818,-0.00111766,0.00030552,-0.0001 2277,0.00007536,0.00007206,-0.00010353,0.00038162,0.00022400,-0.000202 24,-0.00013687,0.00005108,0.11574953,0.00653098,0.11475822,-0.00031523 ,0.00040359,0.00070716,0.00182860,-0.00163124,-0.00040882,-0.00027402, 0.00008233,0.00003750,-0.00234768,-0.00099574,0.00591998,0.00016261,-0 .00005315,-0.00006496,-0.11024807,-0.09807426,0.03449655,0.00084674,0. 00152993,-0.00078594,-0.00008055,-0.00005370,0.00004897,-0.00019507,-0 .00019287,0.00011895,-0.00007758,0.00000473,0.00002629,-0.00002226,0.0 0026431,0.00007133,-0.00004666,0.00007285,0.00008695,-0.01209776,-0.02 511021,0.00940891,0.11296554,0.00002548,-0.00033514,0.00062077,0.00189 969,-0.00023797,-0.00187733,-0.00015679,-0.00004854,0.00000629,0.00113 995,0.01052769,0.00368763,0.00005539,-0.00001910,-0.00014329,-0.099214 63,-0.22264437,0.06176937,-0.00007801,0.00043786,-0.00055490,-0.000000 82,0.00002619,0.00000437,-0.00008438,-0.00008656,0.00007705,-0.0000558 9,0.00001186,0.00002565,0.00001531,0.00003524,0.00007182,0.00001991,0. 00001657,0.00001039,0.00057070,0.00036111,-0.00108459,0.10898146,0.235 75134,0.00208416,-0.00198599,-0.00355826,-0.00724818,0.00516510,0.0003 8379,-0.00011411,0.00012204,-0.00009667,0.02429587,0.02464866,-0.02769 513,0.00023481,-0.00045865,-0.00007128,0.03291953,0.06010216,-0.069821 44,0.00351758,0.00130791,0.00191400,0.00004299,-0.00004007,0.00009527, 0.00021743,-0.00016797,0.00029451,0.00000462,0.00013512,0.00010186,-0. 00006595,0.00028156,0.00011556,-0.00013525,-0.00001962,0.00004833,-0.0 0513429,-0.01250771,0.00570530,-0.04476888,-0.07023751,0.08837993,-0.0 0014130,-0.00033123,0.00080555,0.00132639,0.00145115,-0.00065372,-0.00 030532,0.00059324,-0.00002015,-0.00268950,0.00156867,0.00502947,-0.000 18900,0.00051915,0.00029725,-0.12203039,0.10701123,0.03048711,0.000813 05,-0.00171022,-0.00093804,-0.00005813,-0.00025355,0.00026412,0.000133 79,-0.00040482,0.00032157,0.00002188,-0.00013322,-0.00009776,-0.000012 21,-0.00014269,-0.00018430,0.00002075,-0.00009675,-0.00002410,-0.01364 787,0.02470464,0.00742668,0.00927122,-0.01370398,-0.00434366,0.1268824 4,0.00010155,-0.00019003,-0.00086592,-0.00254533,-0.00063564,0.0019130 9,-0.00014407,0.00019424,0.00021113,0.00060764,0.00759813,-0.00600796, 0.00020222,-0.00004878,-0.00001449,0.10831620,-0.21993152,-0.04794285, 0.00021017,0.00069503,0.00076967,-0.00001776,-0.00002055,0.00005376,0. 00002709,-0.00004236,0.00002437,0.00003696,0.00004365,-0.00001515,-0.0 0004542,-0.00002507,-0.00004831,-0.00003304,-0.00001001,0.00001334,-0. 00188967,0.00301127,0.00185922,0.01520375,-0.02344307,-0.00506430,-0.1 1938252,0.23318274,0.00202637,0.00196643,-0.00339665,-0.00720553,-0.00 516829,0.00017131,-0.00015614,0.00065815,-0.00007956,0.02587319,-0.026 47454,-0.02544621,0.00021787,-0.00025670,0.00003462,0.02793480,-0.0458 8016,-0.06145495,0.00337097,-0.00132152,0.00199148,0.00000381,-0.00009 990,0.00023184,0.00024891,-0.00025779,0.00031688,0.00002464,0.00014895 ,0.00005860,0.00000791,0.00009847,0.00008460,-0.00006467,-0.00008836,- 0.00003709,-0.00590615,0.01247514,0.00458198,-0.00583841,0.00685783,0. 00398295,-0.03927706,0.05589474,0.07877726,-0.00232204,0.00024273,0.00 495315,0.00144323,-0.00022360,-0.00796033,0.00007329,0.00009053,0.0004 7458,0.00463210,-0.00176205,-0.03363410,0.00017445,-0.00019168,0.00009 482,-0.00629468,-0.00000862,-0.00112345,-0.06068531,0.00364692,0.06481 897,-0.00008284,0.00001196,0.00000779,0.00030555,-0.00011334,0.0003948 0,0.00002107,0.00010947,0.00004736,-0.00002213,0.00012323,0.00006458,- 0.00006582,-0.00006869,-0.00003051,0.00012376,-0.00004820,-0.00207732, -0.00000611,0.00013122,0.00027735,-0.00006123,-0.00010535,0.00033243,0 .06818331,0.00019244,-0.00189254,0.00018981,0.00016228,0.00145913,-0.0 0028458,0.00002570,0.00025465,0.00003332,-0.00028086,-0.00131910,0.000 30638,0.00005589,-0.00000103,0.00001220,0.00006130,-0.00040239,0.00000 092,0.00285507,-0.05393249,-0.01441947,-0.00000104,-0.00000020,-0.0000 0234,-0.00002012,-0.00000555,0.00000024,0.00001233,0.00000512,0.000015 46,-0.00000092,0.00000274,-0.00000813,-0.00001974,-0.00000723,0.000005 61,-0.00001144,0.00057877,-0.00000516,0.00007644,0.00026367,-0.0003035 9,-0.00013933,0.00028144,0.00030978,-0.00356356,0.05131671,0.00503267, 0.00007687,0.00122909,0.00167256,-0.00006159,-0.00362811,0.00005499,-0 .00005958,-0.00024993,-0.00195979,-0.00070213,-0.01971890,-0.00004280, 0.00000145,-0.00002072,-0.00359974,-0.00005976,-0.00022478,0.05113181, -0.01419517,-0.31822120,0.00001232,0.00001225,0.00009264,0.00002471,-0 .00003214,-0.00002061,0.00000334,-0.00002469,0.00001320,0.00001931,0.0 0004465,0.00000173,-0.00001334,-0.00000668,0.00001358,0.00024680,0.000 00233,-0.00088258,0.00009338,0.00004142,0.00015274,0.00014360,-0.00006 385,0.00015886,-0.05608745,0.01559916,0.34783942,0.00016823,-0.0001656 3,0.00241791,0.00195409,0.00322401,-0.00706720,-0.00042818,-0.00128212 ,0.00052317,-0.03173750,0.02363039,0.00196036,-0.00048236,0.00037614,- 0.00003863,0.00009005,0.00052525,0.00311075,-0.10591118,0.10129361,0.0 2687763,-0.00020291,-0.00006287,-0.00004132,0.00011509,-0.00000325,-0. 00001792,-0.00006396,-0.00023681,-0.00005979,0.00003330,-0.00001654,-0 .00007299,-0.00000530,-0.00001405,0.00004735,0.00005971,-0.00033842,0. 00007429,0.00012565,-0.00007368,-0.00055580,0.00056448,-0.00056030,-0. 00106597,-0.00263169,0.00502523,0.00148512,0.12785799,0.00028854,-0.00 001009,-0.00050328,-0.00236358,-0.00060475,0.00109991,-0.00009908,-0.0 0012375,0.00004932,0.00370908,0.00869083,0.00260702,0.00006095,-0.0000 6228,0.00001914,-0.00030601,0.00042443,-0.00060671,0.10406611,-0.23381 431,-0.04591275,0.00000304,-0.00002055,0.00004188,0.00002443,-0.000024 13,0.00006177,0.00000540,0.00002252,-0.00001028,-0.00001394,-0.0000053 7,-0.00000601,-0.00001447,-0.00000451,-0.00000856,-0.00012895,0.000311 51,0.00024156,-0.00012064,-0.00053946,-0.00007043,0.00036574,-0.000041 15,0.00102564,-0.00091565,0.00022993,-0.00033348,-0.11681021,0.2485520 3,0.00165438,0.00136518,0.00186397,0.00046098,0.00048701,-0.00436391,- 0.00026301,-0.00115705,0.00027941,-0.01586657,0.01549311,0.00223142,-0 .00030597,0.00008251,-0.00005107,-0.00130086,0.00218982,0.00223211,0.0 2886495,-0.04714675,-0.06343408,-0.00007546,-0.00001836,-0.00000358,0. 00013467,0.00004066,0.00009800,-0.00004497,-0.00009758,-0.00002306,0.0 0001004,-0.00001372,-0.00000633,0.00002088,-0.00000603,-0.00000752,0.0 0015385,-0.00012791,0.00022485,0.00008443,-0.00014644,-0.00016956,0.00 078138,-0.00081092,0.00022123,0.01410939,-0.02864476,-0.00211274,-0.02 391988,0.04907841,0.06078343,0.00004056,0.00009527,0.00213338,0.001533 09,-0.00359008,-0.00669083,-0.00061396,0.00096463,0.00084315,-0.032562 28,-0.02145171,0.00462807,0.00015148,0.00025343,0.00005597,0.00025197, -0.00025524,0.00292110,-0.11807338,-0.10461566,0.03982631,-0.00041832, 0.00007313,-0.00026424,-0.00014891,0.00003395,-0.00013329,-0.00005366, -0.00004627,-0.00002109,0.00006726,-0.00003491,-0.00001020,0.00002028, -0.00001409,0.00002843,0.00014011,0.00040001,0.00001628,0.00051061,0.0 0052908,-0.00122823,0.00010096,0.00001788,-0.00052700,-0.00278491,-0.0 0442968,0.00178253,0.01049450,0.01224923,-0.00449824,0.14134462,0.0000 0569,-0.00010905,0.00052596,0.00227705,-0.00058911,-0.00112019,0.00007 826,-0.00026557,-0.00010228,-0.00283010,0.00818223,-0.00300873,-0.0000 7990,0.00005289,-0.00001671,0.00023568,0.00052110,0.00053919,-0.107532 17,-0.21237302,0.05927598,0.00005452,0.00001808,-0.00000271,-0.0000565 6,0.00002579,-0.00003464,-0.00002355,-0.00002317,-0.00001296,0.0000199 4,-0.00002668,0.00000919,0.00003177,0.00000176,-0.00000259,0.00016752, 0.00027448,-0.00024553,-0.00038759,-0.00007733,-0.00090669,0.00008448, -0.00061830,0.00011213,0.00264466,0.00316838,-0.00023908,-0.01451075,- 0.02298090,0.00943281,0.11982103,0.22481841,0.00212104,-0.00126783,0.0 0205143,0.00012223,-0.00052645,-0.00487057,-0.00021687,0.00102399,0.00 035648,-0.01682158,-0.01506463,0.00442042,0.00015127,0.00004581,0.0001 0190,-0.00108073,-0.00194255,0.00206325,0.04224758,0.06036312,-0.07399 329,-0.00019088,0.00006279,-0.00006644,-0.00009698,0.00001619,-0.00004 508,0.00001474,0.00002869,0.00001383,0.00001965,-0.00001890,0.00000099 ,-0.00001889,-0.00003474,-0.00000307,0.00018202,0.00012980,0.00022209, 0.00076660,0.00087147,0.00023810,-0.00001793,0.00009440,-0.00019716,0. 01533793,0.02719515,-0.00442169,-0.00365709,-0.00677314,0.00223741,-0. 03886210,-0.06420317,0.07189140||-0.00000102,0.00000633,-0.00000061,0. 00000123,-0.00000244,-0.00000177,-0.00000111,-0.00000135,-0.00000246,- 0.00000020,0.00000708,0.00000021,0.00000092,-0.00000192,0.00000310,0.0 0000040,-0.00000646,-0.00000056,-0.00000014,0.00000569,-0.00000086,-0. 00000278,0.00000094,-0.00000358,-0.00000137,-0.00000430,-0.00000264,0. 00000097,-0.00000477,0.00000252,0.00000140,-0.00000450,0.00000455,0.00 000164,0.00000029,0.00000458,0.00000122,-0.00000309,-0.00000093,0.0000 0020,-0.00000448,-0.00000311,0.00000045,-0.00000379,0.00000243,-0.0000 0126,0.00000849,-0.00000067,0.00000038,0.00000432,0.00000319,-0.000000 92,0.00000398,-0.00000339|||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 1 days 0 hours 26 minutes 26.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 98.