Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/127288/Gau-93844.inp" -scrdir="/scratch/webmo-1704971/127288/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 93845. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Apr-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C7H11N 1,2,5-trimethyl-1H-pyrrole --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 9 B10 4 A9 5 D8 0 H 9 B11 4 A10 5 D9 0 C 3 B12 4 A11 5 D10 0 H 13 B13 3 A12 4 D11 0 H 13 B14 3 A13 4 D12 0 H 13 B15 3 A14 4 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.49592 B2 1.37791 B3 1.37791 B4 1.37619 B5 1.37619 B6 1.07931 B7 1.07931 B8 1.49592 B9 1.093 B10 1.09334 B11 1.09334 B12 1.00685 B13 1.09 B14 1.09 B15 1.09 B16 1.093 B17 1.09334 B18 1.09334 A1 121.90268 A2 111.04874 A3 106.52217 A4 106.52217 A5 125.3614 A6 125.3614 A7 131.57515 A8 111.11743 A9 111.762 A10 111.762 A11 124.47563 A12 109.47122 A13 109.47122 A14 109.47122 A15 111.11743 A16 111.762 A17 111.762 D1 180. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 -60.25232 D9 60.25232 D10 180. D11 90. D12 -150. D13 -30. D14 0. D15 119.74768 D16 -119.74768 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4959 estimate D2E/DX2 ! ! R2 R(1,17) 1.093 estimate D2E/DX2 ! ! R3 R(1,18) 1.0933 estimate D2E/DX2 ! ! R4 R(1,19) 1.0933 estimate D2E/DX2 ! ! R5 R(2,3) 1.3779 estimate D2E/DX2 ! ! R6 R(2,6) 1.3762 estimate D2E/DX2 ! ! R7 R(3,4) 1.3779 estimate D2E/DX2 ! ! R8 R(3,13) 1.0069 estimate D2E/DX2 ! ! R9 R(4,5) 1.3762 estimate D2E/DX2 ! ! R10 R(4,9) 1.4959 estimate D2E/DX2 ! ! R11 R(5,6) 1.4234 estimate D2E/DX2 ! ! R12 R(5,8) 1.0793 estimate D2E/DX2 ! ! R13 R(6,7) 1.0793 estimate D2E/DX2 ! ! R14 R(9,10) 1.093 estimate D2E/DX2 ! ! R15 R(9,11) 1.0933 estimate D2E/DX2 ! ! R16 R(9,12) 1.0933 estimate D2E/DX2 ! ! R17 R(13,14) 1.09 estimate D2E/DX2 ! ! R18 R(13,15) 1.09 estimate D2E/DX2 ! ! R19 R(13,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.1174 estimate D2E/DX2 ! ! A2 A(2,1,18) 111.762 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.762 estimate D2E/DX2 ! ! A4 A(17,1,18) 107.2354 estimate D2E/DX2 ! ! A5 A(17,1,19) 107.2354 estimate D2E/DX2 ! ! A6 A(18,1,19) 107.4802 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.9027 estimate D2E/DX2 ! ! A8 A(1,2,6) 131.5752 estimate D2E/DX2 ! ! A9 A(3,2,6) 106.5222 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.0487 estimate D2E/DX2 ! ! A11 A(2,3,13) 124.4756 estimate D2E/DX2 ! ! A12 A(4,3,13) 124.4756 estimate D2E/DX2 ! ! A13 A(3,4,5) 106.5222 estimate D2E/DX2 ! ! A14 A(3,4,9) 121.9027 estimate D2E/DX2 ! ! A15 A(5,4,9) 131.5752 estimate D2E/DX2 ! ! A16 A(4,5,6) 107.9535 estimate D2E/DX2 ! ! A17 A(4,5,8) 125.3614 estimate D2E/DX2 ! ! A18 A(6,5,8) 126.6851 estimate D2E/DX2 ! ! A19 A(2,6,5) 107.9535 estimate D2E/DX2 ! ! A20 A(2,6,7) 125.3614 estimate D2E/DX2 ! ! A21 A(5,6,7) 126.6851 estimate D2E/DX2 ! ! A22 A(4,9,10) 111.1174 estimate D2E/DX2 ! ! A23 A(4,9,11) 111.762 estimate D2E/DX2 ! ! A24 A(4,9,12) 111.762 estimate D2E/DX2 ! ! A25 A(10,9,11) 107.2354 estimate D2E/DX2 ! ! A26 A(10,9,12) 107.2354 estimate D2E/DX2 ! ! A27 A(11,9,12) 107.4802 estimate D2E/DX2 ! ! A28 A(3,13,14) 109.4712 estimate D2E/DX2 ! ! A29 A(3,13,15) 109.4712 estimate D2E/DX2 ! ! A30 A(3,13,16) 109.4712 estimate D2E/DX2 ! ! A31 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A32 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A33 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! D1 D(17,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(17,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 119.7477 estimate D2E/DX2 ! ! D4 D(18,1,2,6) -60.2523 estimate D2E/DX2 ! ! D5 D(19,1,2,3) -119.7477 estimate D2E/DX2 ! ! D6 D(19,1,2,6) 60.2523 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,13) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(6,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,6,5) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,6,7) 0.0 estimate D2E/DX2 ! ! D13 D(3,2,6,5) 0.0 estimate D2E/DX2 ! ! D14 D(3,2,6,7) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D17 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D18 D(13,3,4,9) 0.0 estimate D2E/DX2 ! ! D19 D(2,3,13,14) -90.0 estimate D2E/DX2 ! ! D20 D(2,3,13,15) 30.0 estimate D2E/DX2 ! ! D21 D(2,3,13,16) 150.0 estimate D2E/DX2 ! ! D22 D(4,3,13,14) 90.0 estimate D2E/DX2 ! ! D23 D(4,3,13,15) -150.0 estimate D2E/DX2 ! ! D24 D(4,3,13,16) -30.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D27 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D29 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,9,11) 119.7477 estimate D2E/DX2 ! ! D31 D(3,4,9,12) -119.7477 estimate D2E/DX2 ! ! D32 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D33 D(5,4,9,11) -60.2523 estimate D2E/DX2 ! ! D34 D(5,4,9,12) 60.2523 estimate D2E/DX2 ! ! D35 D(4,5,6,2) 0.0 estimate D2E/DX2 ! ! D36 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D37 D(8,5,6,2) 180.0 estimate D2E/DX2 ! ! D38 D(8,5,6,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 100 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.495925 3 7 0 1.169773 0.000000 2.224120 4 6 0 0.910304 0.000000 3.577381 5 6 0 -0.459161 0.000000 3.713304 6 6 0 -1.029511 0.000000 2.409170 7 1 0 -2.080892 0.000000 2.165213 8 1 0 -0.993804 0.000000 4.650893 9 6 0 2.008678 0.000000 4.592942 10 1 0 2.990002 0.000000 4.111646 11 1 0 1.964265 0.881608 5.238071 12 1 0 1.964265 -0.881608 5.238071 13 6 0 2.092263 0.000000 1.820678 14 1 0 2.425153 -1.027662 1.675092 15 1 0 2.068541 0.513831 0.859682 16 1 0 2.781765 0.513831 2.490503 17 1 0 1.019595 0.000000 -0.393786 18 1 0 -0.503833 -0.881608 -0.405359 19 1 0 -0.503833 0.881608 -0.405359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495925 0.000000 3 N 2.512982 1.377910 0.000000 4 C 3.691383 2.271808 1.377910 0.000000 5 C 3.741585 2.264421 2.207055 1.376194 0.000000 6 C 2.619922 1.376194 2.207055 2.264421 1.423400 7 H 3.003041 2.185877 3.251198 3.307790 2.242008 8 H 4.755886 3.307790 3.251198 2.185877 1.079313 9 C 5.012974 3.691383 2.512982 1.495925 2.619922 10 H 5.083871 3.972670 2.622210 2.147226 3.472088 11 H 5.663299 4.317317 3.239190 2.155449 2.995854 12 H 5.663299 4.317317 3.239190 2.155449 2.995854 13 C 2.773524 2.117316 1.006853 2.117316 3.176759 14 H 3.121440 2.639992 1.712746 2.639992 3.678269 15 H 2.298246 2.224340 1.712746 2.998570 3.846617 16 H 3.768931 2.998570 1.712746 2.224340 3.501837 17 H 1.092997 2.147226 2.622210 3.972670 4.365193 18 H 1.093342 2.155449 3.239190 4.317317 4.212198 19 H 1.093342 2.155449 3.239190 4.317317 4.212198 6 7 8 9 10 6 C 0.000000 7 H 1.079313 0.000000 8 H 2.242008 2.713000 0.000000 9 C 3.741585 4.755886 3.003041 0.000000 10 H 4.365193 5.431626 4.020136 1.092997 0.000000 11 H 4.212198 5.155869 3.142003 1.093342 1.760171 12 H 4.212198 5.155869 3.142003 1.093342 1.760171 13 C 3.176759 4.187353 4.187353 2.773524 2.460583 14 H 3.678269 4.647660 4.647660 3.121440 2.704059 15 H 3.501837 4.380208 4.900537 3.768931 3.418828 16 H 3.846617 4.900537 4.380208 2.298246 1.713327 17 H 3.472088 4.020136 5.431626 5.083871 4.917460 18 H 2.995854 3.142003 5.155869 5.663299 5.778187 19 H 2.995854 3.142003 5.155869 5.663299 5.778187 11 12 13 14 15 11 H 0.000000 12 H 1.763216 0.000000 13 C 3.531599 3.531599 0.000000 14 H 4.068482 3.595632 1.090000 0.000000 15 H 4.395046 4.596566 1.090000 1.779963 0.000000 16 H 2.890103 3.188210 1.090000 1.779963 1.779963 17 H 5.778187 5.778187 2.460583 2.704059 1.713327 18 H 6.406929 6.159530 3.531599 3.595632 3.188210 19 H 6.159530 6.406929 3.531599 4.068482 2.890103 16 17 18 19 16 H 0.000000 17 H 3.418828 0.000000 18 H 4.596566 1.760171 0.000000 19 H 4.395046 1.760171 1.763216 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.360275 2.506487 2 6 0 0.000000 -0.239136 1.135904 3 7 0 -0.000000 0.540838 0.000000 4 6 0 0.000000 -0.239136 -1.135904 5 6 0 0.000000 -1.548319 -0.711700 6 6 0 0.000000 -1.548319 0.711700 7 1 0 0.000000 -2.413853 1.356500 8 1 0 0.000000 -2.413853 -1.356500 9 6 0 0.000000 0.360275 -2.506487 10 1 0 -0.000000 1.452228 -2.458730 11 1 0 0.881608 0.061083 -3.079765 12 1 0 -0.881608 0.061083 -3.079765 13 6 0 -0.000000 1.547691 0.000000 14 1 0 -1.027662 1.911024 0.000000 15 1 0 0.513831 1.911024 0.889981 16 1 0 0.513831 1.911024 -0.889981 17 1 0 -0.000000 1.452228 2.458730 18 1 0 -0.881608 0.061083 3.079765 19 1 0 0.881608 0.061083 3.079765 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9951960 1.9868664 1.3607517 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9420024134 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 1.86D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -327.894224753 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.9972 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.33052 -10.18414 -10.18411 -10.17505 -10.17505 Alpha occ. eigenvalues -- -10.16545 -10.14646 -10.14600 -1.10393 -0.85481 Alpha occ. eigenvalues -- -0.79702 -0.73138 -0.66990 -0.65854 -0.61821 Alpha occ. eigenvalues -- -0.56244 -0.55124 -0.49507 -0.45999 -0.44869 Alpha occ. eigenvalues -- -0.42229 -0.42077 -0.40628 -0.40039 -0.38030 Alpha occ. eigenvalues -- -0.36175 -0.33238 -0.33029 -0.20743 -0.20147 Alpha virt. eigenvalues -- 0.00000 0.00225 0.01298 0.02465 0.03899 Alpha virt. eigenvalues -- 0.03935 0.04189 0.04453 0.04740 0.05638 Alpha virt. eigenvalues -- 0.06720 0.07430 0.08258 0.08974 0.09940 Alpha virt. eigenvalues -- 0.10792 0.10976 0.11688 0.13241 0.13264 Alpha virt. eigenvalues -- 0.13751 0.14241 0.15335 0.15538 0.17230 Alpha virt. eigenvalues -- 0.18599 0.18800 0.18871 0.19763 0.19967 Alpha virt. eigenvalues -- 0.20706 0.20727 0.21480 0.22217 0.22487 Alpha virt. eigenvalues -- 0.22687 0.23251 0.24347 0.24614 0.25671 Alpha virt. eigenvalues -- 0.26938 0.27452 0.28665 0.30547 0.30650 Alpha virt. eigenvalues -- 0.31055 0.33527 0.34630 0.35093 0.36281 Alpha virt. eigenvalues -- 0.37959 0.40902 0.41460 0.43395 0.45319 Alpha virt. eigenvalues -- 0.45802 0.47827 0.48957 0.49022 0.50498 Alpha virt. eigenvalues -- 0.53053 0.53092 0.54048 0.54806 0.57405 Alpha virt. eigenvalues -- 0.57450 0.59820 0.59823 0.60255 0.61685 Alpha virt. eigenvalues -- 0.62420 0.63644 0.65359 0.65940 0.66966 Alpha virt. eigenvalues -- 0.68134 0.69084 0.71276 0.71362 0.72877 Alpha virt. eigenvalues -- 0.73259 0.74456 0.74987 0.77629 0.78829 Alpha virt. eigenvalues -- 0.79717 0.80236 0.81930 0.84647 0.86085 Alpha virt. eigenvalues -- 0.86458 0.87915 0.88677 0.89097 0.90934 Alpha virt. eigenvalues -- 0.94189 0.96191 0.96549 0.98347 1.00187 Alpha virt. eigenvalues -- 1.02500 1.03051 1.06114 1.08210 1.12828 Alpha virt. eigenvalues -- 1.13011 1.13696 1.14651 1.16192 1.22315 Alpha virt. eigenvalues -- 1.22479 1.24823 1.27736 1.28657 1.28793 Alpha virt. eigenvalues -- 1.31484 1.32567 1.32979 1.35647 1.35712 Alpha virt. eigenvalues -- 1.36713 1.42699 1.44683 1.45663 1.47657 Alpha virt. eigenvalues -- 1.49809 1.51803 1.52081 1.57045 1.60623 Alpha virt. eigenvalues -- 1.62911 1.65093 1.68490 1.75463 1.75610 Alpha virt. eigenvalues -- 1.76223 1.82642 1.82959 1.87124 1.88994 Alpha virt. eigenvalues -- 1.91541 1.93109 1.93319 1.97952 2.01354 Alpha virt. eigenvalues -- 2.08164 2.09007 2.09852 2.10069 2.16135 Alpha virt. eigenvalues -- 2.19740 2.22267 2.24844 2.25309 2.30045 Alpha virt. eigenvalues -- 2.33309 2.34510 2.36472 2.38646 2.39618 Alpha virt. eigenvalues -- 2.39654 2.42005 2.42143 2.43443 2.50251 Alpha virt. eigenvalues -- 2.50847 2.54382 2.63255 2.65669 2.66189 Alpha virt. eigenvalues -- 2.70228 2.73243 2.76560 2.79224 2.81118 Alpha virt. eigenvalues -- 2.82621 2.83065 2.88836 2.90794 2.91499 Alpha virt. eigenvalues -- 2.92641 3.00720 3.06893 3.09470 3.13445 Alpha virt. eigenvalues -- 3.13968 3.15925 3.17739 3.23018 3.24949 Alpha virt. eigenvalues -- 3.25681 3.29121 3.30126 3.32254 3.34973 Alpha virt. eigenvalues -- 3.36552 3.39566 3.42493 3.42698 3.43298 Alpha virt. eigenvalues -- 3.47358 3.50657 3.51943 3.59045 3.60783 Alpha virt. eigenvalues -- 3.61124 3.62823 3.63367 3.67049 3.68549 Alpha virt. eigenvalues -- 3.69487 3.69658 3.72952 3.74574 3.75894 Alpha virt. eigenvalues -- 3.79937 3.81975 3.83577 3.87283 3.96788 Alpha virt. eigenvalues -- 4.02356 4.05966 4.08792 4.09554 4.18029 Alpha virt. eigenvalues -- 4.21253 4.21899 4.27649 4.32451 4.33196 Alpha virt. eigenvalues -- 4.40821 4.47170 4.48781 4.50943 4.65091 Alpha virt. eigenvalues -- 4.71464 4.97914 5.24157 5.29150 5.38817 Alpha virt. eigenvalues -- 5.52912 5.66525 5.68839 6.37724 23.81536 Alpha virt. eigenvalues -- 24.04120 24.10485 24.15201 24.16992 24.25705 Alpha virt. eigenvalues -- 24.74013 36.22460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.682972 0.213795 -0.016254 -0.165430 0.139425 -0.385593 2 C 0.213795 5.452780 0.424470 -0.539274 0.526681 0.080443 3 N -0.016254 0.424470 6.178213 0.424470 -0.211143 -0.211143 4 C -0.165430 -0.539274 0.424470 5.452780 0.080443 0.526681 5 C 0.139425 0.526681 -0.211143 0.080443 6.207857 -0.434596 6 C -0.385593 0.080443 -0.211143 0.526681 -0.434596 6.207857 7 H -0.005668 -0.059447 0.012869 0.035779 -0.075495 0.433295 8 H -0.000580 0.035779 0.012869 -0.059447 0.433295 -0.075495 9 C -0.030391 -0.165430 -0.016254 0.213795 -0.385593 0.139425 10 H 0.001039 -0.004563 -0.014588 -0.073711 -0.008086 0.000501 11 H 0.001401 0.021768 0.005679 -0.035483 0.022022 -0.020612 12 H -0.001919 -0.003871 0.003832 -0.019575 -0.027078 0.006310 13 C -0.068471 -0.077555 0.174057 -0.077555 -0.011702 -0.011702 14 H -0.019063 -0.003697 -0.134380 -0.003697 0.013832 0.013832 15 H -0.069356 0.003150 -0.124716 -0.009125 -0.015286 0.022411 16 H 0.032631 -0.009125 -0.124716 0.003150 0.022411 -0.015286 17 H 0.443789 -0.073711 -0.014588 -0.004563 0.000501 -0.008086 18 H 0.414605 -0.019575 0.003832 -0.003871 0.006310 -0.027078 19 H 0.367617 -0.035483 0.005679 0.021768 -0.020612 0.022022 7 8 9 10 11 12 1 C -0.005668 -0.000580 -0.030391 0.001039 0.001401 -0.001919 2 C -0.059447 0.035779 -0.165430 -0.004563 0.021768 -0.003871 3 N 0.012869 0.012869 -0.016254 -0.014588 0.005679 0.003832 4 C 0.035779 -0.059447 0.213795 -0.073711 -0.035483 -0.019575 5 C -0.075495 0.433295 -0.385593 -0.008086 0.022022 -0.027078 6 C 0.433295 -0.075495 0.139425 0.000501 -0.020612 0.006310 7 H 0.580776 -0.002182 -0.000580 0.000032 0.000004 -0.000006 8 H -0.002182 0.580776 -0.005668 -0.000135 0.000300 0.000519 9 C -0.000580 -0.005668 5.682972 0.443789 0.367617 0.414605 10 H 0.000032 -0.000135 0.443789 0.563899 -0.027185 -0.024404 11 H 0.000004 0.000300 0.367617 -0.027185 0.565061 -0.041412 12 H -0.000006 0.000519 0.414605 -0.024404 -0.041412 0.558671 13 C 0.005114 0.005114 -0.068471 0.015069 0.001589 -0.006925 14 H -0.000002 -0.000002 -0.019063 0.001324 -0.000622 0.000961 15 H -0.000230 0.000112 0.032631 -0.000558 0.000378 -0.000282 16 H 0.000112 -0.000230 -0.069356 0.011053 0.000921 0.000271 17 H -0.000135 0.000032 0.001039 -0.000001 -0.000004 0.000004 18 H 0.000519 -0.000006 -0.001919 0.000004 0.000005 -0.000009 19 H 0.000300 0.000004 0.001401 -0.000004 -0.000009 0.000005 13 14 15 16 17 18 1 C -0.068471 -0.019063 -0.069356 0.032631 0.443789 0.414605 2 C -0.077555 -0.003697 0.003150 -0.009125 -0.073711 -0.019575 3 N 0.174057 -0.134380 -0.124716 -0.124716 -0.014588 0.003832 4 C -0.077555 -0.003697 -0.009125 0.003150 -0.004563 -0.003871 5 C -0.011702 0.013832 -0.015286 0.022411 0.000501 0.006310 6 C -0.011702 0.013832 0.022411 -0.015286 -0.008086 -0.027078 7 H 0.005114 -0.000002 -0.000230 0.000112 -0.000135 0.000519 8 H 0.005114 -0.000002 0.000112 -0.000230 0.000032 -0.000006 9 C -0.068471 -0.019063 0.032631 -0.069356 0.001039 -0.001919 10 H 0.015069 0.001324 -0.000558 0.011053 -0.000001 0.000004 11 H 0.001589 -0.000622 0.000378 0.000921 -0.000004 0.000005 12 H -0.006925 0.000961 -0.000282 0.000271 0.000004 -0.000009 13 C 5.378889 0.478356 0.450404 0.450404 0.015069 -0.006925 14 H 0.478356 0.782233 -0.088845 -0.088845 0.001324 0.000961 15 H 0.450404 -0.088845 0.717286 -0.003994 0.011053 0.000271 16 H 0.450404 -0.088845 -0.003994 0.717286 -0.000558 -0.000282 17 H 0.015069 0.001324 0.011053 -0.000558 0.563899 -0.024404 18 H -0.006925 0.000961 0.000271 -0.000282 -0.024404 0.558671 19 H 0.001589 -0.000622 0.000921 0.000378 -0.027185 -0.041412 19 1 C 0.367617 2 C -0.035483 3 N 0.005679 4 C 0.021768 5 C -0.020612 6 C 0.022022 7 H 0.000300 8 H 0.000004 9 C 0.001401 10 H -0.000004 11 H -0.000009 12 H 0.000005 13 C 0.001589 14 H -0.000622 15 H 0.000921 16 H 0.000378 17 H -0.027185 18 H -0.041412 19 H 0.565061 Mulliken charges: 1 1 C -0.534549 2 C 0.232867 3 N 0.621812 4 C 0.232867 5 C -0.263186 6 C -0.263186 7 H 0.074943 8 H 0.074943 9 C -0.534549 10 H 0.116527 11 H 0.138581 12 H 0.140302 13 C -0.646348 14 H 0.066015 15 H 0.073775 16 H 0.073775 17 H 0.116527 18 H 0.140302 19 H 0.138581 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139139 2 C 0.232867 3 N 0.621812 4 C 0.232867 5 C -0.188242 6 C -0.188242 9 C -0.139139 13 C -0.432784 Electronic spatial extent (au): = 935.8638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1784 Y= 1.0003 Z= 0.0000 Tot= 1.0161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.4971 YY= -50.7569 ZZ= -44.9545 XY= 0.5774 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0943 YY= -1.3541 ZZ= 4.4483 XY= 0.5774 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5872 YYY= -4.3671 ZZZ= -0.0000 XYY= 1.4694 XXY= 3.9517 XXZ= -0.0000 XZZ= 0.1935 YZZ= 0.0904 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -84.4026 YYYY= -430.2786 ZZZZ= -790.9952 XXXY= 1.5385 XXXZ= -0.0000 YYYX= 3.6756 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -96.6223 XXZZ= -144.5544 YYZZ= -200.4815 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 1.1259 N-N= 3.889420024134D+02 E-N=-1.539859348570D+03 KE= 3.288159657701D+02 Symmetry A' KE= 2.090954200581D+02 Symmetry A" KE= 1.197205457120D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001842337 0.000446953 0.000856403 2 6 -0.035365348 -0.002565915 0.009718189 3 7 -0.947308179 0.019027696 0.414295918 4 6 -0.031144547 -0.002565915 0.019369260 5 6 -0.004253789 -0.001199184 0.001806560 6 6 -0.004214292 -0.001199184 0.001896872 7 1 -0.000160421 0.000388123 0.000944103 8 1 -0.000802110 0.000388123 -0.000523149 9 6 -0.001879545 0.000446953 0.000771325 10 1 -0.000618150 -0.001017595 0.005076950 11 1 -0.000552475 -0.000020104 0.000110463 12 1 -0.000101996 -0.000164927 -0.000685963 13 6 0.920871206 0.007948345 -0.402733968 14 1 0.043988919 -0.022353907 -0.019238121 15 1 0.034348216 0.001821583 -0.013463461 16 1 0.033203975 0.001821583 -0.016079825 17 1 -0.004147374 -0.001017595 -0.002992795 18 1 0.000434421 -0.000164927 0.000540580 19 1 -0.000456174 -0.000020104 0.000330660 ------------------------------------------------------------------- Cartesian Forces: Max 0.947308179 RMS 0.191394102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.126827993 RMS 0.119606527 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00820 0.00820 0.01516 0.01559 0.02020 Eigenvalues --- 0.02025 0.02163 0.02216 0.04204 0.06892 Eigenvalues --- 0.07113 0.07113 0.07207 0.07207 0.10940 Eigenvalues --- 0.10940 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22827 0.24777 0.25000 Eigenvalues --- 0.25000 0.25000 0.32809 0.32809 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34469 0.34469 Eigenvalues --- 0.34813 0.34813 0.34813 0.36077 0.36077 Eigenvalues --- 0.39168 0.44045 0.46721 0.49572 0.49768 Eigenvalues --- 3.17179 RFO step: Lambda=-3.85101655D-01 EMin= 8.19853286D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.08043507 RMS(Int)= 0.00534150 Iteration 2 RMS(Cart)= 0.00936517 RMS(Int)= 0.00036346 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00036346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036346 ClnCor: largest displacement from symmetrization is 2.08D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82689 0.00127 0.00000 0.00139 0.00139 2.82828 R2 2.06546 -0.00279 0.00000 -0.00300 -0.00300 2.06246 R3 2.06612 -0.00027 0.00000 -0.00029 -0.00029 2.06583 R4 2.06612 0.00007 0.00000 0.00008 0.00008 2.06619 R5 2.60387 0.04261 0.00000 0.03967 0.03983 2.64370 R6 2.60063 0.00152 0.00000 0.00074 0.00068 2.60131 R7 2.60387 0.04261 0.00000 0.03967 0.03983 2.64370 R8 1.90268 1.12683 0.00000 0.24880 0.24880 2.15148 R9 2.60063 0.00152 0.00000 0.00074 0.00068 2.60131 R10 2.82689 0.00127 0.00000 0.00139 0.00139 2.82828 R11 2.68984 -0.01181 0.00000 -0.01370 -0.01390 2.67593 R12 2.03961 -0.00006 0.00000 -0.00006 -0.00006 2.03955 R13 2.03961 -0.00006 0.00000 -0.00006 -0.00006 2.03955 R14 2.06546 -0.00279 0.00000 -0.00300 -0.00300 2.06246 R15 2.06612 0.00007 0.00000 0.00008 0.00008 2.06619 R16 2.06612 -0.00027 0.00000 -0.00029 -0.00029 2.06583 R17 2.05980 0.03708 0.00000 0.03971 0.03971 2.09952 R18 2.05980 0.01198 0.00000 0.01283 0.01283 2.07263 R19 2.05980 0.01198 0.00000 0.01283 0.01283 2.07263 A1 1.93937 0.00673 0.00000 0.00987 0.00987 1.94923 A2 1.95061 -0.00205 0.00000 -0.00312 -0.00312 1.94750 A3 1.95061 -0.00136 0.00000 -0.00197 -0.00198 1.94864 A4 1.87161 -0.00245 0.00000 -0.00352 -0.00351 1.86810 A5 1.87161 -0.00150 0.00000 -0.00187 -0.00187 1.86974 A6 1.87588 0.00042 0.00000 0.00030 0.00030 1.87618 A7 2.12760 0.00550 0.00000 0.00618 0.00614 2.13374 A8 2.29642 -0.02119 0.00000 -0.02682 -0.02687 2.26955 A9 1.85916 0.01569 0.00000 0.02064 0.02073 1.87989 A10 1.93817 -0.04022 0.00000 -0.04579 -0.04549 1.89268 A11 2.17251 0.02011 0.00000 0.02289 0.02274 2.19525 A12 2.17251 0.02011 0.00000 0.02289 0.02274 2.19525 A13 1.85916 0.01569 0.00000 0.02064 0.02073 1.87989 A14 2.12760 0.00550 0.00000 0.00618 0.00614 2.13374 A15 2.29642 -0.02119 0.00000 -0.02682 -0.02687 2.26955 A16 1.88414 0.00441 0.00000 0.00225 0.00201 1.88616 A17 2.18797 -0.00123 0.00000 0.00028 0.00040 2.18837 A18 2.21107 -0.00318 0.00000 -0.00253 -0.00241 2.20866 A19 1.88414 0.00441 0.00000 0.00225 0.00201 1.88616 A20 2.18797 -0.00123 0.00000 0.00028 0.00040 2.18837 A21 2.21107 -0.00318 0.00000 -0.00253 -0.00241 2.20866 A22 1.93937 0.00673 0.00000 0.00987 0.00987 1.94923 A23 1.95061 -0.00136 0.00000 -0.00197 -0.00198 1.94864 A24 1.95061 -0.00205 0.00000 -0.00312 -0.00312 1.94750 A25 1.87161 -0.00150 0.00000 -0.00187 -0.00187 1.86974 A26 1.87161 -0.00245 0.00000 -0.00352 -0.00351 1.86810 A27 1.87588 0.00042 0.00000 0.00030 0.00030 1.87618 A28 1.91063 0.04133 0.00000 0.05972 0.05814 1.96877 A29 1.91063 0.03472 0.00000 0.04993 0.04857 1.95920 A30 1.91063 0.03472 0.00000 0.04993 0.04857 1.95920 A31 1.91063 -0.03656 0.00000 -0.05251 -0.05393 1.85670 A32 1.91063 -0.03656 0.00000 -0.05251 -0.05393 1.85670 A33 1.91063 -0.03764 0.00000 -0.05457 -0.05560 1.85503 D1 0.00000 0.00043 0.00000 0.00071 0.00071 0.00071 D2 3.14159 0.00078 0.00000 0.00141 0.00141 -3.14019 D3 2.08999 0.00051 0.00000 0.00085 0.00085 2.09084 D4 -1.05160 0.00087 0.00000 0.00155 0.00155 -1.05005 D5 -2.08999 -0.00132 0.00000 -0.00231 -0.00231 -2.09230 D6 1.05160 -0.00097 0.00000 -0.00161 -0.00161 1.04999 D7 3.14159 0.00139 0.00000 0.00260 0.00257 -3.13902 D8 0.00000 -0.00108 0.00000 -0.00194 -0.00190 -0.00190 D9 -0.00000 0.00112 0.00000 0.00206 0.00201 0.00201 D10 3.14159 -0.00135 0.00000 -0.00249 -0.00246 3.13913 D11 3.14159 -0.00098 0.00000 -0.00184 -0.00185 3.13974 D12 0.00000 -0.00065 0.00000 -0.00124 -0.00124 -0.00124 D13 -0.00000 -0.00067 0.00000 -0.00122 -0.00124 -0.00124 D14 3.14159 -0.00034 0.00000 -0.00062 -0.00062 3.14097 D15 0.00000 -0.00112 0.00000 -0.00206 -0.00201 -0.00201 D16 3.14159 -0.00139 0.00000 -0.00260 -0.00257 3.13902 D17 3.14159 0.00135 0.00000 0.00249 0.00246 -3.13913 D18 0.00000 0.00108 0.00000 0.00194 0.00190 0.00190 D19 -1.57080 0.00140 0.00000 0.00257 0.00261 -1.56818 D20 0.52360 0.00319 0.00000 0.00541 0.00560 0.52920 D21 2.61799 -0.00039 0.00000 -0.00027 -0.00037 2.61762 D22 1.57080 -0.00140 0.00000 -0.00257 -0.00261 1.56818 D23 -2.61799 0.00039 0.00000 0.00027 0.00037 -2.61762 D24 -0.52360 -0.00319 0.00000 -0.00541 -0.00560 -0.52920 D25 -0.00000 0.00067 0.00000 0.00122 0.00124 0.00124 D26 3.14159 0.00034 0.00000 0.00062 0.00062 -3.14097 D27 3.14159 0.00098 0.00000 0.00184 0.00185 -3.13974 D28 0.00000 0.00065 0.00000 0.00124 0.00124 0.00124 D29 -0.00000 -0.00043 0.00000 -0.00071 -0.00071 -0.00071 D30 2.08999 0.00132 0.00000 0.00231 0.00231 2.09230 D31 -2.08999 -0.00051 0.00000 -0.00085 -0.00085 -2.09084 D32 3.14159 -0.00078 0.00000 -0.00141 -0.00141 3.14019 D33 -1.05160 0.00097 0.00000 0.00161 0.00161 -1.04999 D34 1.05160 -0.00087 0.00000 -0.00155 -0.00155 1.05005 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00034 0.00000 -0.00062 -0.00062 3.14097 D37 3.14159 0.00034 0.00000 0.00062 0.00062 -3.14097 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.126828 0.000450 NO RMS Force 0.119607 0.000300 NO Maximum Displacement 0.362376 0.001800 NO RMS Displacement 0.089079 0.001200 NO Predicted change in Energy=-2.010216D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066599 -0.000548 0.011132 2 6 0 -0.023379 0.001564 1.507169 3 7 0 1.180793 0.003226 2.219301 4 6 0 0.886176 0.001564 3.586913 5 6 0 -0.483915 0.001540 3.720115 6 6 0 -1.051318 0.001540 2.422722 7 1 0 -2.103252 0.000983 2.181307 8 1 0 -1.020801 0.000983 4.656385 9 6 0 1.955291 -0.000548 4.634285 10 1 0 2.953070 -0.001317 4.192008 11 1 0 1.889700 0.879790 5.279411 12 1 0 1.888479 -0.883522 5.275344 13 6 0 2.223909 0.001412 1.763104 14 1 0 2.616914 -1.023460 1.591227 15 1 0 2.253580 0.510920 0.792294 16 1 0 2.956863 0.510920 2.400388 17 1 0 0.935517 -0.001317 -0.421226 18 1 0 -0.582651 -0.883522 -0.375017 19 1 0 -0.584808 0.879790 -0.378675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496662 0.000000 3 N 2.536141 1.398988 0.000000 4 C 3.700540 2.269940 1.398988 0.000000 5 C 3.732387 2.260360 2.241362 1.376551 0.000000 6 C 2.604887 1.376551 2.241362 2.260360 1.416042 7 H 2.976175 2.186397 3.284266 3.303394 2.233872 8 H 4.742244 3.303394 3.284266 2.186397 1.079281 9 C 5.045947 3.700540 2.536141 1.496662 2.604887 10 H 5.157337 4.008444 2.651898 2.153647 3.469230 11 H 5.688309 4.319834 3.261163 2.154736 2.972672 12 H 5.684531 4.317143 3.259837 2.153784 2.971586 13 C 2.883719 2.261816 1.138512 2.261816 3.340989 14 H 3.277849 2.833529 1.873767 2.833529 3.898452 15 H 2.501008 2.440293 1.856063 3.152639 4.040481 16 H 3.887347 3.152639 1.856063 2.440293 3.720230 17 H 1.091408 2.153647 2.651898 4.008444 4.377842 18 H 1.093189 2.153784 3.259837 4.317143 4.190846 19 H 1.093382 2.154736 3.261163 4.319834 4.193040 6 7 8 9 10 6 C 0.000000 7 H 1.079281 0.000000 8 H 2.233872 2.701427 0.000000 9 C 3.732387 4.742244 2.976175 0.000000 10 H 4.377842 5.441444 4.000913 1.091408 0.000000 11 H 4.193040 5.129738 3.103463 1.093382 1.757711 12 H 4.190846 5.127312 3.103123 1.093189 1.756489 13 C 3.340989 4.347323 4.347323 2.883719 2.535993 14 H 3.898452 4.865968 4.865968 3.277849 2.814576 15 H 3.720230 4.601236 5.090462 3.887347 3.508522 16 H 4.040481 5.090462 4.601236 2.501008 1.863413 17 H 3.469230 4.000913 5.441444 5.157337 5.035121 18 H 2.971586 3.103123 5.127312 5.684531 5.842716 19 H 2.972672 3.103463 5.129738 5.688309 5.846714 11 12 13 14 15 11 H 0.000000 12 H 1.763317 0.000000 13 C 3.639733 3.637506 0.000000 14 H 4.213537 3.758047 1.111016 0.000000 15 H 4.516933 4.709087 1.096791 1.767662 0.000000 16 H 3.092519 3.369167 1.096791 1.767662 1.755156 17 H 5.846714 5.842716 2.535993 2.814576 1.863413 18 H 6.418282 6.167095 3.637506 3.758047 3.369167 19 H 6.175526 6.418282 3.639733 4.213537 3.092519 16 17 18 19 16 H 0.000000 17 H 3.508522 0.000000 18 H 4.709087 1.756489 0.000000 19 H 4.516933 1.757711 1.763317 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000278 0.301091 2.522973 2 6 0 -0.000278 -0.258770 1.134970 3 7 0 0.004470 0.559146 0.000000 4 6 0 -0.000278 -0.258770 -1.134970 5 6 0 -0.005240 -1.567428 -0.708021 6 6 0 -0.005240 -1.567428 0.708021 7 1 0 -0.009067 -2.434480 1.350714 8 1 0 -0.009067 -2.434480 -1.350714 9 6 0 -0.000278 0.301091 -2.522973 10 1 0 0.003070 1.392480 -2.517561 11 1 0 0.878852 -0.020822 -3.087763 12 1 0 -0.884446 -0.013659 -3.083547 13 6 0 0.006950 1.697655 0.000000 14 1 0 -1.016296 2.130464 0.000000 15 1 0 0.518025 2.111914 0.877578 16 1 0 0.518025 2.111914 -0.877578 17 1 0 0.003070 1.392480 2.517561 18 1 0 -0.884446 -0.013659 3.083547 19 1 0 0.878852 -0.020822 3.087763 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7245843 1.9678322 1.3192646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.0847231421 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 1.99D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001836 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.100679904 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200173 0.000354089 0.000231423 2 6 -0.009038649 -0.001101384 0.005979561 3 7 -0.431150039 0.010532459 0.188559231 4 6 -0.010526666 -0.001101384 0.002577137 5 6 0.003314182 -0.000580196 0.001458662 6 6 0.001178937 -0.000580196 -0.003423683 7 1 0.000157156 0.000197164 -0.000159460 8 1 0.000223773 0.000197164 -0.000007136 9 6 -0.000305816 0.000354089 -0.000010134 10 1 -0.000364114 -0.000554171 0.002614442 11 1 -0.000462902 -0.000054125 0.000126498 12 1 -0.000137322 -0.000125177 -0.000209048 13 6 0.410737156 -0.003765377 -0.179631857 14 1 0.016110034 -0.002799356 -0.007045565 15 1 0.012646913 -0.000120064 -0.002377174 16 1 0.010331233 -0.000120064 -0.007672092 17 1 -0.002166830 -0.000554171 -0.001507559 18 1 0.000060266 -0.000125177 0.000242747 19 1 -0.000407138 -0.000054125 0.000254005 ------------------------------------------------------------------- Cartesian Forces: Max 0.431150039 RMS 0.086193470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.490972765 RMS 0.051949971 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.06D-01 DEPred=-2.01D-01 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0060D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12396164 RMS(Int)= 0.03190131 Iteration 2 RMS(Cart)= 0.03790696 RMS(Int)= 0.01083196 Iteration 3 RMS(Cart)= 0.01900868 RMS(Int)= 0.00169973 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00169973 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82828 0.00086 0.00279 0.00000 0.00279 2.83107 R2 2.06246 -0.00139 -0.00601 0.00000 -0.00601 2.05646 R3 2.06583 -0.00001 -0.00058 0.00000 -0.00058 2.06525 R4 2.06619 0.00006 0.00015 0.00000 0.00015 2.06635 R5 2.64370 0.01000 0.07966 0.00000 0.08059 2.72429 R6 2.60131 -0.00409 0.00135 0.00000 0.00098 2.60229 R7 2.64370 0.01000 0.07966 0.00000 0.08059 2.72429 R8 2.15148 0.49097 0.49760 0.00000 0.49760 2.64908 R9 2.60131 -0.00409 0.00135 0.00000 0.00098 2.60229 R10 2.82828 0.00086 0.00279 0.00000 0.00279 2.83107 R11 2.67593 -0.00229 -0.02781 0.00000 -0.02899 2.64694 R12 2.03955 -0.00012 -0.00012 0.00000 -0.00012 2.03943 R13 2.03955 -0.00012 -0.00012 0.00000 -0.00012 2.03943 R14 2.06246 -0.00139 -0.00601 0.00000 -0.00601 2.05646 R15 2.06619 0.00006 0.00015 0.00000 0.00015 2.06635 R16 2.06583 -0.00001 -0.00058 0.00000 -0.00058 2.06525 R17 2.09952 0.00937 0.07943 0.00000 0.07943 2.17895 R18 2.07263 0.00239 0.02567 0.00000 0.02567 2.09830 R19 2.07263 0.00239 0.02567 0.00000 0.02567 2.09830 A1 1.94923 0.00360 0.01973 0.00000 0.01974 1.96897 A2 1.94750 -0.00110 -0.00623 0.00000 -0.00624 1.94126 A3 1.94864 -0.00086 -0.00395 0.00000 -0.00399 1.94465 A4 1.86810 -0.00123 -0.00703 0.00000 -0.00700 1.86109 A5 1.86974 -0.00068 -0.00374 0.00000 -0.00377 1.86597 A6 1.87618 0.00017 0.00059 0.00000 0.00055 1.87673 A7 2.13374 0.00458 0.01228 0.00000 0.01202 2.14576 A8 2.26955 -0.00840 -0.05374 0.00000 -0.05400 2.21555 A9 1.87989 0.00382 0.04146 0.00000 0.04198 1.92187 A10 1.89268 -0.00994 -0.09098 0.00000 -0.08915 1.80353 A11 2.19525 0.00497 0.04548 0.00000 0.04454 2.23979 A12 2.19525 0.00497 0.04548 0.00000 0.04454 2.23979 A13 1.87989 0.00382 0.04146 0.00000 0.04198 1.92187 A14 2.13374 0.00458 0.01228 0.00000 0.01202 2.14576 A15 2.26955 -0.00840 -0.05374 0.00000 -0.05400 2.21555 A16 1.88616 0.00115 0.00403 0.00000 0.00259 1.88874 A17 2.18837 -0.00077 0.00080 0.00000 0.00151 2.18988 A18 2.20866 -0.00038 -0.00482 0.00000 -0.00410 2.20456 A19 1.88616 0.00115 0.00403 0.00000 0.00259 1.88874 A20 2.18837 -0.00077 0.00080 0.00000 0.00151 2.18988 A21 2.20866 -0.00038 -0.00482 0.00000 -0.00410 2.20456 A22 1.94923 0.00360 0.01973 0.00000 0.01974 1.96897 A23 1.94864 -0.00086 -0.00395 0.00000 -0.00399 1.94465 A24 1.94750 -0.00110 -0.00623 0.00000 -0.00624 1.94126 A25 1.86974 -0.00068 -0.00374 0.00000 -0.00377 1.86597 A26 1.86810 -0.00123 -0.00703 0.00000 -0.00700 1.86109 A27 1.87618 0.00017 0.00059 0.00000 0.00055 1.87673 A28 1.96877 0.01636 0.11628 0.00000 0.10841 2.07718 A29 1.95920 0.01074 0.09714 0.00000 0.09060 2.04980 A30 1.95920 0.01074 0.09714 0.00000 0.09060 2.04980 A31 1.85670 -0.01398 -0.10787 0.00000 -0.11410 1.74260 A32 1.85670 -0.01398 -0.10787 0.00000 -0.11410 1.74260 A33 1.85503 -0.01380 -0.11120 0.00000 -0.11530 1.73973 D1 0.00071 0.00022 0.00142 0.00000 0.00146 0.00217 D2 -3.14019 0.00040 0.00281 0.00000 0.00281 -3.13737 D3 2.09084 0.00036 0.00171 0.00000 0.00170 2.09254 D4 -1.05005 0.00053 0.00309 0.00000 0.00305 -1.04701 D5 -2.09230 -0.00079 -0.00461 0.00000 -0.00459 -2.09689 D6 1.04999 -0.00061 -0.00323 0.00000 -0.00324 1.04675 D7 -3.13902 0.00064 0.00514 0.00000 0.00494 -3.13409 D8 -0.00190 -0.00047 -0.00380 0.00000 -0.00357 -0.00547 D9 0.00201 0.00049 0.00402 0.00000 0.00375 0.00576 D10 3.13913 -0.00061 -0.00492 0.00000 -0.00475 3.13438 D11 3.13974 -0.00046 -0.00370 0.00000 -0.00374 3.13600 D12 -0.00124 -0.00032 -0.00248 0.00000 -0.00248 -0.00372 D13 -0.00124 -0.00031 -0.00247 0.00000 -0.00253 -0.00376 D14 3.14097 -0.00016 -0.00124 0.00000 -0.00127 3.13970 D15 -0.00201 -0.00049 -0.00402 0.00000 -0.00375 -0.00576 D16 3.13902 -0.00064 -0.00514 0.00000 -0.00494 3.13409 D17 -3.13913 0.00061 0.00492 0.00000 0.00475 -3.13438 D18 0.00190 0.00047 0.00380 0.00000 0.00357 0.00547 D19 -1.56818 0.00066 0.00523 0.00000 0.00544 -1.56275 D20 0.52920 0.00200 0.01120 0.00000 0.01209 0.54129 D21 2.61762 -0.00067 -0.00075 0.00000 -0.00122 2.61640 D22 1.56818 -0.00066 -0.00523 0.00000 -0.00544 1.56275 D23 -2.61762 0.00067 0.00075 0.00000 0.00122 -2.61640 D24 -0.52920 -0.00200 -0.01120 0.00000 -0.01209 -0.54129 D25 0.00124 0.00031 0.00247 0.00000 0.00253 0.00376 D26 -3.14097 0.00016 0.00124 0.00000 0.00127 -3.13970 D27 -3.13974 0.00046 0.00370 0.00000 0.00374 -3.13600 D28 0.00124 0.00032 0.00248 0.00000 0.00248 0.00372 D29 -0.00071 -0.00022 -0.00142 0.00000 -0.00146 -0.00217 D30 2.09230 0.00079 0.00461 0.00000 0.00459 2.09689 D31 -2.09084 -0.00036 -0.00171 0.00000 -0.00170 -2.09254 D32 3.14019 -0.00040 -0.00281 0.00000 -0.00281 3.13737 D33 -1.04999 0.00061 0.00323 0.00000 0.00324 -1.04675 D34 1.05005 -0.00053 -0.00309 0.00000 -0.00305 1.04701 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14097 -0.00015 -0.00125 0.00000 -0.00127 3.13970 D37 -3.14097 0.00015 0.00125 0.00000 0.00127 -3.13970 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.490973 0.000450 NO RMS Force 0.051950 0.000300 NO Maximum Displacement 0.717672 0.001800 NO RMS Displacement 0.175890 0.001200 NO Predicted change in Energy=-8.789090D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196069 -0.001891 0.038613 2 6 0 -0.068195 0.004831 1.531267 3 7 0 1.204140 0.009872 2.209090 4 6 0 0.838058 0.004831 3.603459 5 6 0 -0.532892 0.004909 3.733163 6 6 0 -1.094147 0.004909 2.449825 7 1 0 -2.147000 0.003315 2.212743 8 1 0 -1.073583 0.003315 4.667165 9 6 0 1.847219 -0.001891 4.710691 10 1 0 2.872812 -0.004703 4.346832 11 1 0 1.740270 0.875951 5.353823 12 1 0 1.736644 -0.887495 5.341463 13 6 0 2.488500 0.003504 1.647388 14 1 0 2.996690 -1.007371 1.425136 15 1 0 2.619441 0.502081 0.663923 16 1 0 3.299497 0.502081 2.218906 17 1 0 0.767353 -0.004703 -0.467405 18 1 0 -0.734277 -0.887495 -0.308421 19 1 0 -0.740891 0.875951 -0.319474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498137 0.000000 3 N 2.582962 1.441633 0.000000 4 C 3.711817 2.261696 1.441633 0.000000 5 C 3.709877 2.250397 2.310866 1.377071 0.000000 6 C 2.573039 1.377071 2.310866 2.250397 1.400701 7 H 2.921130 2.187657 3.351148 3.293123 2.217436 8 H 4.711003 3.293123 3.351148 2.187657 1.079217 9 C 5.099346 3.711817 2.582962 1.498137 2.573039 10 H 5.289498 4.071488 2.711940 2.166315 3.460564 11 H 5.724637 4.317561 3.305582 2.153280 2.924469 12 H 5.713133 4.309441 3.301604 2.150434 2.921269 13 C 3.129711 2.559331 1.401831 2.559331 3.671412 14 H 3.623140 3.229448 2.205131 3.229448 4.337009 15 H 2.927814 2.867565 2.152414 3.472960 4.427710 16 H 4.150499 3.472960 2.152414 2.867565 4.150585 17 H 1.088229 2.166315 2.711940 4.071488 4.397214 18 H 1.092884 2.150434 3.301604 4.309441 4.143831 19 H 1.093464 2.153280 3.305582 4.317561 4.150403 6 7 8 9 10 6 C 0.000000 7 H 1.079217 0.000000 8 H 2.217436 2.678882 0.000000 9 C 3.709877 4.711003 2.921130 0.000000 10 H 4.397214 5.454623 3.959383 1.088229 0.000000 11 H 4.150403 5.073337 3.025023 1.093464 1.752779 12 H 4.143831 5.066076 3.024169 1.092884 1.749140 13 C 3.671412 4.669849 4.669849 3.129711 2.726676 14 H 4.337009 5.300883 5.300883 3.623140 3.091439 15 H 4.150585 5.036524 5.469290 4.150499 3.726238 16 H 4.427710 5.469290 5.036524 2.927814 2.228668 17 H 3.460564 3.959383 5.454623 5.289498 5.254506 18 H 2.921269 3.024169 5.066076 5.713133 5.954981 19 H 2.924469 3.025023 5.073337 5.724637 5.967312 11 12 13 14 15 11 H 0.000000 12 H 1.763493 0.000000 13 C 3.880551 3.873675 0.000000 14 H 4.534322 4.115787 1.153049 0.000000 15 H 4.786218 4.958794 1.110373 1.732111 0.000000 16 H 3.521175 3.758164 1.110373 1.732111 1.697188 17 H 5.967312 5.954981 2.726676 3.091439 2.228668 18 H 6.426051 6.166575 3.873675 4.115787 3.758164 19 H 6.192129 6.426051 3.880551 4.534322 3.521175 16 17 18 19 16 H 0.000000 17 H 3.726238 0.000000 18 H 4.958794 1.749140 0.000000 19 H 4.786218 1.752779 1.763493 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004467 0.183250 2.549673 2 6 0 0.002226 -0.297692 1.130848 3 7 0 0.007320 0.596435 -0.000000 4 6 0 0.002226 -0.297692 -1.130848 5 6 0 0.002226 -1.605743 -0.700350 6 6 0 0.002226 -1.605743 0.700350 7 1 0 0.000580 -2.475381 1.339441 8 1 0 0.000580 -2.475381 -1.339441 9 6 0 -0.004467 0.183250 -2.549673 10 1 0 -0.007215 1.268707 -2.627253 11 1 0 0.873353 -0.172490 -3.096065 12 1 0 -0.890093 -0.170755 -3.083287 13 6 0 0.001035 1.998251 -0.000000 14 1 0 -1.009807 2.552976 -0.000000 15 1 0 0.499643 2.512262 0.848594 16 1 0 0.499643 2.512262 -0.848594 17 1 0 -0.007215 1.268707 2.627253 18 1 0 -0.890093 -0.170755 3.083287 19 1 0 0.873353 -0.172490 3.096065 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2148262 1.9391850 1.2372084 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.0903815413 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.23D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002009 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.190860829 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001644970 0.000144165 -0.000554518 2 6 0.019294311 -0.000014677 -0.005552737 3 7 -0.076433117 0.001615824 0.033427272 4 6 0.017175694 -0.000014677 -0.010397061 5 6 0.016356431 -0.000157090 0.002676628 6 6 0.009138847 -0.000157090 -0.013826737 7 1 0.000622217 0.000075860 -0.002224793 8 1 0.002055955 0.000075860 0.001053521 9 6 0.001523898 0.000144165 -0.000831355 10 1 0.001272825 0.000071858 -0.001516969 11 1 -0.000353178 -0.000052264 0.000179493 12 1 -0.000373292 -0.000209934 0.000459684 13 6 0.067357360 -0.015298650 -0.029458079 14 1 -0.024020130 0.014516856 0.010504968 15 1 -0.017785735 -0.000274933 0.008740964 16 1 -0.018492480 -0.000274933 0.007124956 17 1 0.001977928 0.000071858 0.000095284 18 1 -0.000590943 -0.000209934 -0.000037985 19 1 -0.000371559 -0.000052264 0.000137464 ------------------------------------------------------------------- Cartesian Forces: Max 0.076433117 RMS 0.016578313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031402554 RMS 0.008908965 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00820 0.00820 0.01530 0.01582 0.02025 Eigenvalues --- 0.02025 0.02171 0.02221 0.04396 0.06892 Eigenvalues --- 0.07032 0.07032 0.07179 0.07180 0.09877 Eigenvalues --- 0.10016 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17152 0.22811 0.24927 0.24996 Eigenvalues --- 0.25000 0.25652 0.32809 0.32809 0.34429 Eigenvalues --- 0.34429 0.34429 0.34429 0.34469 0.34471 Eigenvalues --- 0.34812 0.34813 0.35225 0.36077 0.36077 Eigenvalues --- 0.39968 0.43749 0.47463 0.49584 0.50143 Eigenvalues --- 0.94320 RFO step: Lambda=-2.48710763D-02 EMin= 8.19853286D-03 Quartic linear search produced a step of -0.14516. Iteration 1 RMS(Cart)= 0.07920814 RMS(Int)= 0.00188936 Iteration 2 RMS(Cart)= 0.00279269 RMS(Int)= 0.00065429 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00065429 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00065429 ClnCor: largest displacement from symmetrization is 3.58D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83107 0.00013 -0.00040 0.00051 0.00011 2.83117 R2 2.05646 0.00171 0.00087 0.00372 0.00460 2.06105 R3 2.06525 0.00047 0.00008 0.00112 0.00121 2.06646 R4 2.06635 0.00010 -0.00002 0.00024 0.00022 2.06657 R5 2.72429 -0.03094 -0.01170 -0.05226 -0.06335 2.66094 R6 2.60229 -0.01269 -0.00014 -0.02054 -0.02091 2.58137 R7 2.72429 -0.03094 -0.01170 -0.05226 -0.06335 2.66094 R8 2.64908 0.00771 -0.07223 0.06855 -0.00368 2.64540 R9 2.60229 -0.01269 -0.00014 -0.02054 -0.02091 2.58137 R10 2.83107 0.00013 -0.00040 0.00051 0.00011 2.83117 R11 2.64694 0.01692 0.00421 0.03798 0.04146 2.68840 R12 2.03943 -0.00012 0.00002 -0.00030 -0.00028 2.03914 R13 2.03943 -0.00012 0.00002 -0.00030 -0.00028 2.03914 R14 2.05646 0.00171 0.00087 0.00372 0.00460 2.06105 R15 2.06635 0.00010 -0.00002 0.00024 0.00022 2.06657 R16 2.06525 0.00047 0.00008 0.00112 0.00121 2.06646 R17 2.17895 -0.02534 -0.01153 -0.05850 -0.07003 2.10892 R18 2.09830 -0.00996 -0.00373 -0.02324 -0.02696 2.07134 R19 2.09830 -0.00996 -0.00373 -0.02324 -0.02696 2.07134 A1 1.96897 -0.00131 -0.00287 -0.00756 -0.01043 1.95854 A2 1.94126 0.00014 0.00091 0.00145 0.00236 1.94362 A3 1.94465 -0.00000 0.00058 -0.00004 0.00053 1.94518 A4 1.86109 0.00071 0.00102 0.00412 0.00513 1.86623 A5 1.86597 0.00069 0.00055 0.00274 0.00328 1.86925 A6 1.87673 -0.00014 -0.00008 -0.00022 -0.00030 1.87643 A7 2.14576 0.00294 -0.00174 0.01238 0.01047 2.15623 A8 2.21555 0.01186 0.00784 0.04027 0.04795 2.26350 A9 1.92187 -0.01480 -0.00609 -0.05265 -0.05842 1.86345 A10 1.80353 0.03140 0.01294 0.08830 0.10233 1.90585 A11 2.23979 -0.01570 -0.00647 -0.04414 -0.05115 2.18864 A12 2.23979 -0.01570 -0.00647 -0.04414 -0.05115 2.18864 A13 1.92187 -0.01480 -0.00609 -0.05265 -0.05842 1.86345 A14 2.14576 0.00294 -0.00174 0.01238 0.01047 2.15623 A15 2.21555 0.01186 0.00784 0.04027 0.04795 2.26350 A16 1.88874 -0.00090 -0.00038 0.00851 0.00726 1.89601 A17 2.18988 -0.00190 -0.00022 -0.01591 -0.01569 2.17419 A18 2.20456 0.00280 0.00060 0.00740 0.00843 2.21299 A19 1.88874 -0.00090 -0.00038 0.00851 0.00726 1.89601 A20 2.18988 -0.00190 -0.00022 -0.01591 -0.01569 2.17419 A21 2.20456 0.00280 0.00060 0.00740 0.00843 2.21299 A22 1.96897 -0.00131 -0.00287 -0.00756 -0.01043 1.95854 A23 1.94465 -0.00000 0.00058 -0.00004 0.00053 1.94518 A24 1.94126 0.00014 0.00091 0.00145 0.00236 1.94362 A25 1.86597 0.00069 0.00055 0.00274 0.00328 1.86925 A26 1.86109 0.00071 0.00102 0.00412 0.00513 1.86623 A27 1.87673 -0.00014 -0.00008 -0.00022 -0.00030 1.87643 A28 2.07718 -0.01288 -0.01574 -0.06948 -0.08751 1.98968 A29 2.04980 -0.01417 -0.01315 -0.07605 -0.09172 1.95808 A30 2.04980 -0.01417 -0.01315 -0.07605 -0.09172 1.95808 A31 1.74260 0.01741 0.01656 0.09337 0.10788 1.85048 A32 1.74260 0.01741 0.01656 0.09337 0.10788 1.85048 A33 1.73973 0.01714 0.01674 0.09261 0.10685 1.84659 D1 0.00217 -0.00007 -0.00021 -0.00106 -0.00126 0.00092 D2 -3.13737 -0.00004 -0.00041 -0.00175 -0.00217 -3.13954 D3 2.09254 0.00004 -0.00025 0.00005 -0.00018 2.09236 D4 -1.04701 0.00008 -0.00044 -0.00064 -0.00110 -1.04810 D5 -2.09689 -0.00004 0.00067 0.00073 0.00140 -2.09548 D6 1.04675 -0.00001 0.00047 0.00003 0.00049 1.04724 D7 -3.13409 0.00009 -0.00072 -0.00271 -0.00346 -3.13755 D8 -0.00547 -0.00022 0.00052 -0.00130 -0.00075 -0.00623 D9 0.00576 0.00009 -0.00054 -0.00203 -0.00263 0.00313 D10 3.13438 -0.00022 0.00069 -0.00062 0.00008 3.13446 D11 3.13600 0.00000 0.00054 0.00219 0.00269 3.13869 D12 -0.00372 -0.00005 0.00036 0.00069 0.00104 -0.00267 D13 -0.00376 0.00002 0.00037 0.00152 0.00185 -0.00192 D14 3.13970 -0.00003 0.00018 0.00002 0.00020 3.13990 D15 -0.00576 -0.00009 0.00054 0.00203 0.00263 -0.00313 D16 3.13409 -0.00009 0.00072 0.00271 0.00346 3.13755 D17 -3.13438 0.00022 -0.00069 0.00062 -0.00008 -3.13446 D18 0.00547 0.00022 -0.00052 0.00130 0.00075 0.00623 D19 -1.56275 0.00003 -0.00079 -0.00132 -0.00210 -1.56485 D20 0.54129 0.00025 -0.00176 -0.00061 -0.00254 0.53875 D21 2.61640 -0.00018 0.00018 -0.00204 -0.00166 2.61474 D22 1.56275 -0.00003 0.00079 0.00132 0.00210 1.56485 D23 -2.61640 0.00018 -0.00018 0.00204 0.00166 -2.61474 D24 -0.54129 -0.00025 0.00176 0.00061 0.00254 -0.53875 D25 0.00376 -0.00002 -0.00037 -0.00152 -0.00185 0.00192 D26 -3.13970 0.00003 -0.00018 -0.00002 -0.00020 -3.13990 D27 -3.13600 -0.00000 -0.00054 -0.00219 -0.00269 -3.13869 D28 0.00372 0.00005 -0.00036 -0.00069 -0.00104 0.00267 D29 -0.00217 0.00007 0.00021 0.00106 0.00126 -0.00092 D30 2.09689 0.00004 -0.00067 -0.00073 -0.00140 2.09548 D31 -2.09254 -0.00004 0.00025 -0.00005 0.00018 -2.09236 D32 3.13737 0.00004 0.00041 0.00175 0.00217 3.13954 D33 -1.04675 0.00001 -0.00047 -0.00003 -0.00049 -1.04724 D34 1.04701 -0.00008 0.00044 0.00064 0.00110 1.04810 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D36 3.13970 0.00004 0.00018 0.00149 0.00166 3.14136 D37 -3.13970 -0.00004 -0.00018 -0.00149 -0.00166 -3.14136 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031403 0.000450 NO RMS Force 0.008909 0.000300 NO Maximum Displacement 0.320566 0.001800 NO RMS Displacement 0.080394 0.001200 NO Predicted change in Energy=-1.051715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138566 -0.000719 0.017557 2 6 0 -0.071497 0.002656 1.514244 3 7 0 1.135775 0.005193 2.238989 4 6 0 0.848316 0.002656 3.617440 5 6 0 -0.512514 0.002730 3.736223 6 6 0 -1.082560 0.002730 2.432785 7 1 0 -2.133231 0.002579 2.186867 8 1 0 -1.045236 0.002579 4.674622 9 6 0 1.901717 -0.000719 4.682764 10 1 0 2.909636 -0.001899 4.266063 11 1 0 1.821328 0.878950 5.327465 12 1 0 1.819995 -0.884949 5.320928 13 6 0 2.418346 -0.002174 1.678069 14 1 0 2.829306 -1.024057 1.498340 15 1 0 2.449804 0.511170 0.710115 16 1 0 3.150418 0.511170 2.312101 17 1 0 0.851656 -0.001899 -0.439610 18 1 0 -0.662613 -0.884949 -0.355679 19 1 0 -0.666509 0.878950 -0.361096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498193 0.000000 3 N 2.561004 1.408108 0.000000 4 C 3.732708 2.295537 1.408108 0.000000 5 C 3.737422 2.265323 2.226785 1.366004 0.000000 6 C 2.593157 1.366004 2.226785 2.265323 1.422638 7 H 2.946966 2.168679 3.269422 3.306986 2.242147 8 H 4.744504 3.306986 3.269422 2.168679 1.079067 9 C 5.091848 3.732708 2.561004 1.498193 2.593157 10 H 5.228895 4.057054 2.693634 2.160966 3.462927 11 H 5.728013 4.346416 3.282091 2.153795 2.957471 12 H 5.722200 4.342399 3.280070 2.152643 2.956326 13 C 3.048787 2.495231 1.399883 2.495231 3.581335 14 H 3.471052 3.077182 2.115648 3.077182 4.150925 15 H 2.727880 2.694841 2.078495 3.357960 4.265111 16 H 4.042818 3.357960 2.078495 2.694841 3.962790 17 H 1.090662 2.160966 2.693634 4.057054 4.393012 18 H 1.093523 2.152643 3.280070 4.342399 4.189769 19 H 1.093581 2.153795 3.282091 4.346416 4.192791 6 7 8 9 10 6 C 0.000000 7 H 1.079067 0.000000 8 H 2.242147 2.715263 0.000000 9 C 3.737422 4.744504 2.946966 0.000000 10 H 4.393012 5.454684 3.975922 1.090662 0.000000 11 H 4.192791 5.125419 3.067804 1.093581 1.756953 12 H 4.189769 5.122307 3.068381 1.093523 1.754945 13 C 3.581335 4.579929 4.579929 3.048787 2.634213 14 H 4.150925 5.114179 5.114179 3.471052 2.951534 15 H 3.962790 4.841867 5.309547 4.042818 3.622079 16 H 4.265111 5.309547 4.841867 2.727880 2.034498 17 H 3.462927 3.975922 5.454684 5.228895 5.136014 18 H 2.956326 3.068381 5.122307 5.722200 5.907728 19 H 2.957471 3.067804 5.125419 5.728013 5.913993 11 12 13 14 15 11 H 0.000000 12 H 1.763912 0.000000 13 C 3.801434 3.795752 0.000000 14 H 4.393138 3.956039 1.115991 0.000000 15 H 4.674417 4.858539 1.096106 1.766986 0.000000 16 H 3.315745 3.573823 1.096106 1.766986 1.748491 17 H 5.913993 5.907728 2.634213 2.951534 2.034498 18 H 6.448212 6.195742 3.795752 3.956039 3.573823 19 H 6.208789 6.448212 3.801434 4.393138 3.315745 16 17 18 19 16 H 0.000000 17 H 3.622079 0.000000 18 H 4.858539 1.754945 0.000000 19 H 4.674417 1.756953 1.763912 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001821 0.244487 2.545924 2 6 0 0.001523 -0.293780 1.147768 3 7 0 0.004107 0.521933 -0.000000 4 6 0 0.001523 -0.293780 -1.147768 5 6 0 0.001523 -1.588183 -0.711319 6 6 0 0.001523 -1.588183 0.711319 7 1 0 0.001322 -2.452281 1.357632 8 1 0 0.001322 -2.452281 -1.357632 9 6 0 -0.001821 0.244487 -2.545924 10 1 0 -0.002939 1.334924 -2.568007 11 1 0 0.877829 -0.087546 -3.104395 12 1 0 -0.886070 -0.086046 -3.097871 13 6 0 -0.003180 1.921797 -0.000000 14 1 0 -1.025037 2.370400 -0.000000 15 1 0 0.510188 2.338446 0.874245 16 1 0 0.510188 2.338446 -0.874245 17 1 0 -0.002939 1.334924 2.568007 18 1 0 -0.886070 -0.086046 3.097871 19 1 0 0.877829 -0.087546 3.104395 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3885097 1.9336590 1.2600941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6052164030 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.11D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000126 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.204435319 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000914114 -0.000004456 0.000260484 2 6 0.015628288 -0.000394372 0.007168206 3 7 -0.034502178 0.002408668 0.015089188 4 6 0.005346606 -0.000394372 -0.016341370 5 6 -0.006189466 -0.000163969 0.000948755 6 6 -0.004898557 -0.000163969 0.003900483 7 1 -0.000567373 0.000086903 0.000907518 8 1 -0.001051521 0.000086903 -0.000199511 9 6 0.000429321 -0.000004456 -0.000848022 10 1 -0.000530114 -0.000271846 0.000790653 11 1 -0.000383105 -0.000191287 -0.000024803 12 1 -0.000268970 0.000166362 -0.000093995 13 6 0.040196231 -0.007399877 -0.017579426 14 1 -0.005850288 0.007659370 0.002558566 15 1 -0.002398909 -0.000561415 0.004017221 16 1 -0.004578205 -0.000561415 -0.000965849 17 1 -0.000940419 -0.000271846 -0.000147530 18 1 -0.000113585 0.000166362 0.000261302 19 1 -0.000241872 -0.000191287 0.000298131 ------------------------------------------------------------------- Cartesian Forces: Max 0.040196231 RMS 0.008608408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029875896 RMS 0.004044707 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.36D-02 DEPred=-1.05D-02 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 8.4853D-01 9.7081D-01 Trust test= 1.29D+00 RLast= 3.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00820 0.00820 0.01510 0.01560 0.02021 Eigenvalues --- 0.02021 0.02161 0.02215 0.04251 0.06892 Eigenvalues --- 0.07097 0.07098 0.07172 0.07172 0.10475 Eigenvalues --- 0.10621 0.13239 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.16129 0.22814 0.24998 0.25000 Eigenvalues --- 0.25005 0.28871 0.32577 0.32809 0.32843 Eigenvalues --- 0.34429 0.34429 0.34429 0.34431 0.34469 Eigenvalues --- 0.34513 0.34812 0.34813 0.36077 0.36080 Eigenvalues --- 0.39392 0.44080 0.44934 0.49576 0.52833 Eigenvalues --- 0.92091 RFO step: Lambda=-3.03410489D-03 EMin= 8.19853286D-03 Quartic linear search produced a step of 0.07737. Iteration 1 RMS(Cart)= 0.01533518 RMS(Int)= 0.00022939 Iteration 2 RMS(Cart)= 0.00017580 RMS(Int)= 0.00015722 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015722 ClnCor: largest displacement from symmetrization is 7.29D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83117 -0.00065 0.00001 -0.00222 -0.00221 2.82896 R2 2.06105 -0.00079 0.00036 -0.00250 -0.00215 2.05890 R3 2.06646 -0.00017 0.00009 -0.00052 -0.00043 2.06603 R4 2.06657 -0.00014 0.00002 -0.00045 -0.00043 2.06614 R5 2.66094 -0.01033 -0.00490 -0.02501 -0.02988 2.63105 R6 2.58137 0.00549 -0.00162 0.01252 0.01089 2.59227 R7 2.66094 -0.01033 -0.00490 -0.02501 -0.02988 2.63105 R8 2.64540 0.02988 -0.00028 0.03696 0.03667 2.68207 R9 2.58137 0.00549 -0.00162 0.01252 0.01089 2.59227 R10 2.83117 -0.00065 0.00001 -0.00222 -0.00221 2.82896 R11 2.68840 -0.00560 0.00321 -0.01170 -0.00853 2.67987 R12 2.03914 0.00035 -0.00002 0.00108 0.00105 2.04019 R13 2.03914 0.00035 -0.00002 0.00108 0.00105 2.04019 R14 2.06105 -0.00079 0.00036 -0.00250 -0.00215 2.05890 R15 2.06657 -0.00014 0.00002 -0.00045 -0.00043 2.06614 R16 2.06646 -0.00017 0.00009 -0.00052 -0.00043 2.06603 R17 2.10892 -0.00958 -0.00542 -0.03149 -0.03691 2.07200 R18 2.07134 -0.00388 -0.00209 -0.01285 -0.01494 2.05640 R19 2.07134 -0.00388 -0.00209 -0.01285 -0.01494 2.05640 A1 1.95854 0.00102 -0.00081 0.00782 0.00701 1.96555 A2 1.94362 -0.00050 0.00018 -0.00443 -0.00425 1.93937 A3 1.94518 -0.00046 0.00004 -0.00335 -0.00332 1.94187 A4 1.86623 -0.00018 0.00040 -0.00048 -0.00008 1.86615 A5 1.86925 0.00006 0.00025 0.00264 0.00289 1.87214 A6 1.87643 0.00006 -0.00002 -0.00222 -0.00227 1.87417 A7 2.15623 -0.00055 0.00081 -0.00155 -0.00074 2.15549 A8 2.26350 -0.00361 0.00371 -0.01441 -0.01071 2.25279 A9 1.86345 0.00416 -0.00452 0.01596 0.01144 1.87490 A10 1.90585 -0.00141 0.00792 -0.01031 -0.00236 1.90349 A11 2.18864 0.00070 -0.00396 0.00511 0.00113 2.18977 A12 2.18864 0.00070 -0.00396 0.00511 0.00113 2.18977 A13 1.86345 0.00416 -0.00452 0.01596 0.01144 1.87490 A14 2.15623 -0.00055 0.00081 -0.00155 -0.00074 2.15549 A15 2.26350 -0.00361 0.00371 -0.01441 -0.01071 2.25279 A16 1.89601 -0.00346 0.00056 -0.01082 -0.01031 1.88569 A17 2.17419 0.00276 -0.00121 0.01234 0.01115 2.18534 A18 2.21299 0.00070 0.00065 -0.00152 -0.00084 2.21215 A19 1.89601 -0.00346 0.00056 -0.01082 -0.01031 1.88569 A20 2.17419 0.00276 -0.00121 0.01234 0.01115 2.18534 A21 2.21299 0.00070 0.00065 -0.00152 -0.00084 2.21215 A22 1.95854 0.00102 -0.00081 0.00782 0.00701 1.96555 A23 1.94518 -0.00046 0.00004 -0.00335 -0.00332 1.94187 A24 1.94362 -0.00050 0.00018 -0.00443 -0.00425 1.93937 A25 1.86925 0.00006 0.00025 0.00264 0.00289 1.87214 A26 1.86623 -0.00018 0.00040 -0.00048 -0.00008 1.86615 A27 1.87643 0.00006 -0.00002 -0.00222 -0.00227 1.87417 A28 1.98968 -0.00241 -0.00677 -0.02004 -0.02737 1.96231 A29 1.95808 -0.00243 -0.00710 -0.02051 -0.02825 1.92983 A30 1.95808 -0.00243 -0.00710 -0.02051 -0.02825 1.92983 A31 1.85048 0.00307 0.00835 0.02604 0.03387 1.88435 A32 1.85048 0.00307 0.00835 0.02604 0.03387 1.88435 A33 1.84659 0.00194 0.00827 0.01578 0.02334 1.86993 D1 0.00092 0.00014 -0.00010 0.00487 0.00478 0.00570 D2 -3.13954 0.00019 -0.00017 0.00770 0.00753 -3.13201 D3 2.09236 0.00025 -0.00001 0.00653 0.00651 2.09887 D4 -1.04810 0.00030 -0.00008 0.00936 0.00926 -1.03884 D5 -2.09548 -0.00033 0.00011 -0.00158 -0.00146 -2.09694 D6 1.04724 -0.00028 0.00004 0.00125 0.00129 1.04853 D7 -3.13755 0.00036 -0.00027 0.01287 0.01261 -3.12494 D8 -0.00623 -0.00003 -0.00006 0.00477 0.00473 -0.00150 D9 0.00313 0.00032 -0.00020 0.01057 0.01036 0.01349 D10 3.13446 -0.00007 0.00001 0.00247 0.00248 3.13693 D11 3.13869 -0.00024 0.00021 -0.00894 -0.00873 3.12996 D12 -0.00267 -0.00015 0.00008 -0.00534 -0.00525 -0.00792 D13 -0.00192 -0.00019 0.00014 -0.00647 -0.00632 -0.00823 D14 3.13990 -0.00010 0.00002 -0.00287 -0.00284 3.13707 D15 -0.00313 -0.00032 0.00020 -0.01057 -0.01036 -0.01349 D16 3.13755 -0.00036 0.00027 -0.01287 -0.01261 3.12494 D17 -3.13446 0.00007 -0.00001 -0.00247 -0.00248 -3.13693 D18 0.00623 0.00003 0.00006 -0.00477 -0.00473 0.00150 D19 -1.56485 0.00023 -0.00016 0.00473 0.00458 -1.56026 D20 0.53875 0.00067 -0.00020 0.00880 0.00853 0.54728 D21 2.61474 -0.00020 -0.00013 0.00067 0.00063 2.61538 D22 1.56485 -0.00023 0.00016 -0.00473 -0.00458 1.56026 D23 -2.61474 0.00020 0.00013 -0.00067 -0.00063 -2.61538 D24 -0.53875 -0.00067 0.00020 -0.00880 -0.00853 -0.54728 D25 0.00192 0.00019 -0.00014 0.00647 0.00632 0.00823 D26 -3.13990 0.00010 -0.00002 0.00287 0.00284 -3.13707 D27 -3.13869 0.00024 -0.00021 0.00894 0.00873 -3.12996 D28 0.00267 0.00015 -0.00008 0.00534 0.00525 0.00792 D29 -0.00092 -0.00014 0.00010 -0.00487 -0.00478 -0.00570 D30 2.09548 0.00033 -0.00011 0.00158 0.00146 2.09694 D31 -2.09236 -0.00025 0.00001 -0.00653 -0.00651 -2.09887 D32 3.13954 -0.00019 0.00017 -0.00770 -0.00753 3.13201 D33 -1.04724 0.00028 -0.00004 -0.00125 -0.00129 -1.04853 D34 1.04810 -0.00030 0.00008 -0.00936 -0.00926 1.03884 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D36 3.14136 -0.00010 0.00013 -0.00370 -0.00355 3.13781 D37 -3.14136 0.00010 -0.00013 0.00370 0.00355 -3.13781 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.029876 0.000450 NO RMS Force 0.004045 0.000300 NO Maximum Displacement 0.043668 0.001800 NO RMS Displacement 0.015370 0.001200 NO Predicted change in Energy=-1.629862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127057 -0.009871 0.028667 2 6 0 -0.059452 0.005495 1.524084 3 7 0 1.135072 0.013653 2.239296 4 6 0 0.849267 0.005495 3.601916 5 6 0 -0.515996 0.009987 3.735283 6 6 0 -1.084234 0.009987 2.435980 7 1 0 -2.135655 0.009696 2.190822 8 1 0 -1.049786 0.009696 4.673717 9 6 0 1.901373 -0.009871 4.666771 10 1 0 2.911234 -0.019666 4.257932 11 1 0 1.822205 0.867020 5.315011 12 1 0 1.806440 -0.894935 5.301550 13 6 0 2.435427 0.007000 1.670599 14 1 0 2.814407 -1.008443 1.504856 15 1 0 2.437158 0.526168 0.714228 16 1 0 3.138812 0.526168 2.318594 17 1 0 0.858711 -0.019666 -0.435262 18 1 0 -0.657588 -0.894935 -0.332571 19 1 0 -0.656769 0.867020 -0.353285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497024 0.000000 3 N 2.545664 1.392294 0.000000 4 C 3.704261 2.267852 1.392294 0.000000 5 C 3.727019 2.257842 2.228007 1.371769 0.000000 6 C 2.590702 1.371769 2.228007 2.257842 1.418127 7 H 2.951231 2.180637 3.271089 3.301661 2.238002 8 H 4.735853 3.301661 3.271089 2.180637 1.079625 9 C 5.062266 3.704261 2.545664 1.497024 2.590702 10 H 5.207493 4.037267 2.689005 2.163954 3.466979 11 H 5.702104 4.319026 3.265028 2.150239 2.949107 12 H 5.685512 4.308315 3.263995 2.148421 2.943770 13 C 3.043443 2.499178 1.419290 2.499178 3.601920 14 H 3.439257 3.047541 2.098630 3.047541 4.135648 15 H 2.707864 2.675823 2.069766 3.336351 4.256094 16 H 4.024550 3.336351 2.069766 2.675823 3.953615 17 H 1.089525 2.163954 2.689005 4.037267 4.391372 18 H 1.093295 2.148421 3.263995 4.308315 4.169697 19 H 1.093353 2.150239 3.265028 4.319026 4.179798 6 7 8 9 10 6 C 0.000000 7 H 1.079625 0.000000 8 H 2.238002 2.709959 0.000000 9 C 3.727019 4.735853 2.951231 0.000000 10 H 4.391372 5.453888 3.982890 1.089525 0.000000 11 H 4.179798 5.114706 3.065060 1.093353 1.757729 12 H 4.169697 5.102460 3.061136 1.093295 1.753797 13 C 3.601920 4.600590 4.600590 3.043443 2.630854 14 H 4.135648 5.100026 5.100026 3.439257 2.926855 15 H 3.953615 4.832980 5.301233 4.024550 3.616700 16 H 4.256094 5.301233 4.832980 2.707864 2.027500 17 H 3.466979 3.982890 5.453888 5.207493 5.122394 18 H 2.943770 3.061136 5.102460 5.685512 5.880077 19 H 2.949107 3.065060 5.114706 5.702104 5.897472 11 12 13 14 15 11 H 0.000000 12 H 1.762077 0.000000 13 C 3.794393 3.793800 0.000000 14 H 4.361090 3.929856 1.096458 0.000000 15 H 4.654197 4.843641 1.088202 1.767042 0.000000 16 H 3.290615 3.562692 1.088202 1.767042 1.751088 17 H 5.897472 5.880077 2.630854 2.926855 2.027500 18 H 6.414752 6.149371 3.793800 3.929856 3.562692 19 H 6.186670 6.414752 3.794393 4.361090 3.290615 16 17 18 19 16 H 0.000000 17 H 3.616700 0.000000 18 H 4.843641 1.753797 0.000000 19 H 4.654197 1.757729 1.762077 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011903 0.247417 2.531133 2 6 0 0.001613 -0.289900 1.133926 3 7 0 0.012553 0.517921 0.000000 4 6 0 0.001613 -0.289900 -1.133926 5 6 0 0.001613 -1.594217 -0.709063 6 6 0 0.001613 -1.594217 0.709063 7 1 0 -0.001657 -2.459301 1.354980 8 1 0 -0.001657 -2.459301 -1.354980 9 6 0 -0.011903 0.247417 -2.531133 10 1 0 -0.017948 1.336510 -2.561197 11 1 0 0.863839 -0.087882 -3.093335 12 1 0 -0.898137 -0.090865 -3.074685 13 6 0 0.010786 1.937209 0.000000 14 1 0 -1.003225 2.354342 0.000000 15 1 0 0.531277 2.320219 0.875544 16 1 0 0.531277 2.320219 -0.875544 17 1 0 -0.017948 1.336510 2.561197 18 1 0 -0.898137 -0.090865 3.074685 19 1 0 0.863839 -0.087882 3.093335 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3673838 1.9571976 1.2670739 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.3705474374 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.09D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001527 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.206477212 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000854760 0.000120266 -0.000377123 2 6 0.005070480 0.000260462 0.000313477 3 7 -0.021613019 0.000897653 0.009452242 4 6 0.003212107 0.000260462 -0.003935785 5 6 -0.002308223 -0.000400703 0.000500988 6 6 -0.001934867 -0.000400703 0.001354686 7 1 0.000222025 0.000035307 0.000068514 8 1 0.000100423 0.000035307 -0.000209534 9 6 -0.000303384 0.000120266 0.000883626 10 1 0.000012909 -0.000166277 0.000423076 11 1 0.000179939 0.000001381 0.000258731 12 1 0.000045611 0.000006066 0.000174110 13 6 0.017531566 -0.001673182 -0.007667258 14 1 0.000232393 0.000072003 -0.000101635 15 1 0.000505193 0.000495261 -0.000034329 16 1 0.000368174 0.000495261 -0.000347630 17 1 -0.000301877 -0.000166277 -0.000296698 18 1 -0.000096875 0.000006066 -0.000151690 19 1 -0.000067814 0.000001381 -0.000307768 ------------------------------------------------------------------- Cartesian Forces: Max 0.021613019 RMS 0.004174024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020344416 RMS 0.002233139 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.04D-03 DEPred=-1.63D-03 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 1.4270D+00 3.4379D-01 Trust test= 1.25D+00 RLast= 1.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00818 0.00820 0.01512 0.01564 0.02023 Eigenvalues --- 0.02031 0.02164 0.02218 0.04245 0.06892 Eigenvalues --- 0.07042 0.07053 0.07205 0.07218 0.10655 Eigenvalues --- 0.10714 0.13285 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16108 0.16131 0.22823 0.24603 0.24993 Eigenvalues --- 0.25000 0.28790 0.31859 0.32809 0.34118 Eigenvalues --- 0.34429 0.34429 0.34430 0.34469 0.34491 Eigenvalues --- 0.34526 0.34813 0.34880 0.36077 0.36125 Eigenvalues --- 0.38833 0.43512 0.43967 0.49574 0.52533 Eigenvalues --- 0.79509 RFO step: Lambda=-6.09405472D-04 EMin= 8.18042105D-03 Quartic linear search produced a step of 0.35925. Iteration 1 RMS(Cart)= 0.01033302 RMS(Int)= 0.00008279 Iteration 2 RMS(Cart)= 0.00007825 RMS(Int)= 0.00004787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004787 ClnCor: largest displacement from symmetrization is 5.24D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82896 0.00119 -0.00079 0.00524 0.00445 2.83341 R2 2.05890 -0.00015 -0.00077 -0.00007 -0.00084 2.05806 R3 2.06603 0.00009 -0.00015 0.00047 0.00032 2.06635 R4 2.06614 0.00014 -0.00016 0.00063 0.00048 2.06661 R5 2.63105 -0.00129 -0.01074 -0.00051 -0.01125 2.61980 R6 2.59227 0.00193 0.00391 0.00295 0.00687 2.59913 R7 2.63105 -0.00129 -0.01074 -0.00051 -0.01125 2.61980 R8 2.68207 0.02034 0.01317 0.02291 0.03608 2.71815 R9 2.59227 0.00193 0.00391 0.00295 0.00687 2.59913 R10 2.82896 0.00119 -0.00079 0.00524 0.00445 2.83341 R11 2.67987 -0.00095 -0.00306 0.00014 -0.00291 2.67696 R12 2.04019 -0.00023 0.00038 -0.00103 -0.00065 2.03955 R13 2.04019 -0.00023 0.00038 -0.00103 -0.00065 2.03955 R14 2.05890 -0.00015 -0.00077 -0.00007 -0.00084 2.05806 R15 2.06614 0.00014 -0.00016 0.00063 0.00048 2.06661 R16 2.06603 0.00009 -0.00015 0.00047 0.00032 2.06635 R17 2.07200 0.00003 -0.01326 0.00372 -0.00955 2.06246 R18 2.05640 0.00027 -0.00537 0.00244 -0.00293 2.05348 R19 2.05640 0.00027 -0.00537 0.00244 -0.00293 2.05348 A1 1.96555 0.00051 0.00252 0.00270 0.00521 1.97077 A2 1.93937 -0.00003 -0.00153 0.00011 -0.00142 1.93794 A3 1.94187 0.00029 -0.00119 0.00325 0.00204 1.94391 A4 1.86615 -0.00030 -0.00003 -0.00254 -0.00257 1.86358 A5 1.87214 -0.00028 0.00104 -0.00165 -0.00062 1.87152 A6 1.87417 -0.00025 -0.00081 -0.00235 -0.00317 1.87100 A7 2.15549 0.00202 -0.00027 0.01156 0.01128 2.16677 A8 2.25279 -0.00205 -0.00385 -0.00733 -0.01119 2.24160 A9 1.87490 0.00002 0.00411 -0.00425 -0.00016 1.87474 A10 1.90349 0.00056 -0.00085 0.00605 0.00517 1.90867 A11 2.18977 -0.00028 0.00040 -0.00304 -0.00263 2.18714 A12 2.18977 -0.00028 0.00040 -0.00304 -0.00263 2.18714 A13 1.87490 0.00002 0.00411 -0.00425 -0.00016 1.87474 A14 2.15549 0.00202 -0.00027 0.01156 0.01128 2.16677 A15 2.25279 -0.00205 -0.00385 -0.00733 -0.01119 2.24160 A16 1.88569 -0.00030 -0.00370 0.00131 -0.00239 1.88330 A17 2.18534 0.00017 0.00401 -0.00200 0.00200 2.18734 A18 2.21215 0.00013 -0.00030 0.00070 0.00039 2.21254 A19 1.88569 -0.00030 -0.00370 0.00131 -0.00239 1.88330 A20 2.18534 0.00017 0.00401 -0.00200 0.00200 2.18734 A21 2.21215 0.00013 -0.00030 0.00070 0.00039 2.21254 A22 1.96555 0.00051 0.00252 0.00270 0.00521 1.97077 A23 1.94187 0.00029 -0.00119 0.00325 0.00204 1.94391 A24 1.93937 -0.00003 -0.00153 0.00011 -0.00142 1.93794 A25 1.87214 -0.00028 0.00104 -0.00165 -0.00062 1.87152 A26 1.86615 -0.00030 -0.00003 -0.00254 -0.00257 1.86358 A27 1.87417 -0.00025 -0.00081 -0.00235 -0.00317 1.87100 A28 1.96231 0.00035 -0.00983 0.00245 -0.00751 1.95480 A29 1.92983 0.00035 -0.01015 0.00238 -0.00794 1.92189 A30 1.92983 0.00035 -0.01015 0.00238 -0.00794 1.92189 A31 1.88435 -0.00018 0.01217 -0.00090 0.01114 1.89549 A32 1.88435 -0.00018 0.01217 -0.00090 0.01114 1.89549 A33 1.86993 -0.00077 0.00839 -0.00597 0.00219 1.87212 D1 0.00570 0.00009 0.00172 0.00393 0.00565 0.01135 D2 -3.13201 0.00021 0.00271 0.01338 0.01609 -3.11592 D3 2.09887 0.00003 0.00234 0.00259 0.00493 2.10379 D4 -1.03884 0.00016 0.00333 0.01205 0.01537 -1.02347 D5 -2.09694 -0.00011 -0.00052 0.00186 0.00133 -2.09561 D6 1.04853 0.00001 0.00046 0.01131 0.01177 1.06031 D7 -3.12494 0.00005 0.00453 -0.00252 0.00208 -3.12286 D8 -0.00150 -0.00009 0.00170 -0.00418 -0.00244 -0.00393 D9 0.01349 -0.00006 0.00372 -0.01022 -0.00652 0.00697 D10 3.13693 -0.00020 0.00089 -0.01189 -0.01104 3.12590 D11 3.12996 -0.00007 -0.00314 -0.00196 -0.00503 3.12493 D12 -0.00792 -0.00008 -0.00189 -0.00403 -0.00587 -0.01379 D13 -0.00823 0.00004 -0.00227 0.00627 0.00400 -0.00424 D14 3.13707 0.00003 -0.00102 0.00420 0.00316 3.14023 D15 -0.01349 0.00006 -0.00372 0.01022 0.00652 -0.00697 D16 3.12494 -0.00005 -0.00453 0.00252 -0.00208 3.12286 D17 -3.13693 0.00020 -0.00089 0.01189 0.01104 -3.12590 D18 0.00150 0.00009 -0.00170 0.00418 0.00244 0.00393 D19 -1.56026 0.00008 0.00165 0.00092 0.00257 -1.55769 D20 0.54728 0.00034 0.00307 0.00312 0.00615 0.55344 D21 2.61538 -0.00018 0.00023 -0.00128 -0.00101 2.61437 D22 1.56026 -0.00008 -0.00165 -0.00092 -0.00257 1.55769 D23 -2.61538 0.00018 -0.00023 0.00128 0.00101 -2.61437 D24 -0.54728 -0.00034 -0.00307 -0.00312 -0.00615 -0.55344 D25 0.00823 -0.00004 0.00227 -0.00627 -0.00400 0.00424 D26 -3.13707 -0.00003 0.00102 -0.00420 -0.00316 -3.14023 D27 -3.12996 0.00007 0.00314 0.00196 0.00503 -3.12493 D28 0.00792 0.00008 0.00189 0.00403 0.00587 0.01379 D29 -0.00570 -0.00009 -0.00172 -0.00393 -0.00565 -0.01135 D30 2.09694 0.00011 0.00052 -0.00186 -0.00133 2.09561 D31 -2.09887 -0.00003 -0.00234 -0.00259 -0.00493 -2.10379 D32 3.13201 -0.00021 -0.00271 -0.01338 -0.01609 3.11592 D33 -1.04853 -0.00001 -0.00046 -0.01131 -0.01177 -1.06031 D34 1.03884 -0.00016 -0.00333 -0.01205 -0.01537 1.02347 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.13781 0.00001 -0.00127 0.00210 0.00086 3.13867 D37 -3.13781 -0.00001 0.00127 -0.00210 -0.00086 -3.13867 D38 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.020344 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.037790 0.001800 NO RMS Displacement 0.010332 0.001200 NO Predicted change in Energy=-4.677031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133447 -0.007587 0.027069 2 6 0 -0.052709 0.010579 1.524161 3 7 0 1.134865 0.018325 2.239387 4 6 0 0.853789 0.010579 3.596913 5 6 0 -0.514770 0.007083 3.733906 6 6 0 -1.082390 0.007083 2.436014 7 1 0 -2.133370 0.002245 2.190518 8 1 0 -1.048011 0.002245 4.672245 9 6 0 1.898208 -0.007587 4.672549 10 1 0 2.913119 -0.025578 4.277929 11 1 0 1.818181 0.869572 5.320745 12 1 0 1.791225 -0.890539 5.308641 13 6 0 2.452677 0.005618 1.663055 14 1 0 2.819088 -1.009878 1.502809 15 1 0 2.448710 0.527192 0.709766 16 1 0 3.149931 0.527192 2.313141 17 1 0 0.845308 -0.025578 -0.450222 18 1 0 -0.673123 -0.890539 -0.326213 19 1 0 -0.663711 0.869572 -0.354223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499377 0.000000 3 N 2.550224 1.386340 0.000000 4 C 3.703884 2.262309 1.386340 0.000000 5 C 3.726428 2.257540 2.225984 1.375403 0.000000 6 C 2.589155 1.375403 2.225984 2.257540 1.416586 7 H 2.946235 2.184777 3.268639 3.301687 2.236501 8 H 4.734363 3.301687 3.268639 2.184777 1.079282 9 C 5.070317 3.703884 2.550224 1.499377 2.589155 10 H 5.229886 4.047306 2.705507 2.169315 3.470943 11 H 5.709752 4.318813 3.268992 2.153954 2.950356 12 H 5.690252 4.305159 3.267592 2.149607 2.933109 13 C 3.060174 2.509238 1.438384 2.509238 3.618586 14 H 3.449618 3.047787 2.106266 3.047787 4.138431 15 H 2.723895 2.680900 2.079634 3.338605 4.265929 16 H 4.036421 3.338605 2.079634 2.680900 3.964734 17 H 1.089079 2.169315 2.705507 4.047306 4.399751 18 H 1.093464 2.149607 3.267592 4.305159 4.161174 19 H 1.093604 2.153954 3.268992 4.318813 4.180773 6 7 8 9 10 6 C 0.000000 7 H 1.079282 0.000000 8 H 2.236501 2.708685 0.000000 9 C 3.726428 4.734363 2.946235 0.000000 10 H 4.399751 5.461237 3.980805 1.089079 0.000000 11 H 4.180773 5.115205 3.063961 1.093604 1.757170 12 H 4.161174 5.091384 3.043571 1.093464 1.751904 13 C 3.618586 4.616281 4.616281 3.060174 2.655287 14 H 4.138431 5.101389 5.101389 3.449618 2.946011 15 H 3.964734 4.843930 5.310732 4.036421 3.640470 16 H 4.265929 5.310732 4.843930 2.723895 2.054757 17 H 3.470943 3.980805 5.461237 5.229886 5.160549 18 H 2.933109 3.043571 5.091384 5.690252 5.899781 19 H 2.950356 3.063961 5.115205 5.709752 5.920459 11 12 13 14 15 11 H 0.000000 12 H 1.760360 0.000000 13 C 3.811522 3.811943 0.000000 14 H 4.371588 3.943996 1.091407 0.000000 15 H 4.666467 4.857149 1.086653 1.768807 0.000000 16 H 3.307032 3.581768 1.086653 1.768807 1.750007 17 H 5.920459 5.899781 2.655287 2.946011 2.054757 18 H 6.418156 6.150170 3.811943 3.943996 3.581768 19 H 6.193952 6.418156 3.811522 4.371588 3.307032 16 17 18 19 16 H 0.000000 17 H 3.640470 0.000000 18 H 4.857149 1.751904 0.000000 19 H 4.666467 1.757170 1.760360 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012208 0.240147 2.535158 2 6 0 0.007362 -0.285708 1.131154 3 7 0 0.012967 0.515790 -0.000000 4 6 0 0.007362 -0.285708 -1.131154 5 6 0 0.007362 -1.594494 -0.708293 6 6 0 0.007362 -1.594494 0.708293 7 1 0 0.004834 -2.459054 1.354343 8 1 0 0.004834 -2.459054 -1.354343 9 6 0 -0.012208 0.240147 -2.535158 10 1 0 -0.033106 1.328090 -2.580274 11 1 0 0.865837 -0.090560 -3.096976 12 1 0 -0.894215 -0.115108 -3.075085 13 6 0 -0.003581 1.954079 -0.000000 14 1 0 -1.020142 2.351285 -0.000000 15 1 0 0.516979 2.333816 0.875003 16 1 0 0.516979 2.333816 -0.875003 17 1 0 -0.033106 1.328090 2.580274 18 1 0 -0.894215 -0.115108 3.075085 19 1 0 0.865837 -0.090560 3.096976 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3514115 1.9530027 1.2630486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.9008816753 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.13D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002859 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207049278 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527010 -0.000027706 0.000222334 2 6 -0.000889647 -0.000556072 -0.001237731 3 7 -0.007031732 0.001295826 0.003075259 4 6 0.000304828 -0.000556072 0.001493495 5 6 -0.000144878 -0.000098276 -0.000270256 6 6 0.000100079 -0.000098276 0.000289849 7 1 0.000069328 0.000088840 -0.000189200 8 1 0.000185985 0.000088840 0.000077541 9 6 -0.000521027 -0.000027706 0.000236014 10 1 0.000298193 -0.000027722 -0.000227741 11 1 0.000055120 0.000101377 -0.000152516 12 1 -0.000102818 -0.000012549 -0.000034566 13 6 0.005104853 0.000893278 -0.002232557 14 1 0.001130204 -0.001870548 -0.000494284 15 1 0.000483879 0.000372830 -0.000928174 16 1 0.001010005 0.000372830 0.000274839 17 1 0.000369657 -0.000027722 -0.000064337 18 1 -0.000044422 -0.000012549 0.000098960 19 1 0.000149404 0.000101377 0.000063069 ------------------------------------------------------------------- Cartesian Forces: Max 0.007031732 RMS 0.001367024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008437523 RMS 0.000958152 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.72D-04 DEPred=-4.68D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-02 DXNew= 1.4270D+00 2.1016D-01 Trust test= 1.22D+00 RLast= 7.01D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00804 0.00820 0.01533 0.01563 0.02023 Eigenvalues --- 0.02035 0.02165 0.02217 0.04198 0.06892 Eigenvalues --- 0.07008 0.07014 0.07218 0.07231 0.10699 Eigenvalues --- 0.10826 0.13853 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16101 0.16156 0.22825 0.24255 0.24989 Eigenvalues --- 0.24997 0.28994 0.32809 0.33189 0.34137 Eigenvalues --- 0.34429 0.34429 0.34429 0.34461 0.34469 Eigenvalues --- 0.34742 0.34813 0.35455 0.36077 0.36148 Eigenvalues --- 0.37649 0.42728 0.43952 0.49575 0.51787 Eigenvalues --- 0.59016 RFO step: Lambda=-1.19946319D-04 EMin= 8.03923031D-03 Quartic linear search produced a step of 0.34748. Iteration 1 RMS(Cart)= 0.00809802 RMS(Int)= 0.00004047 Iteration 2 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000680 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000680 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83341 -0.00032 0.00155 -0.00241 -0.00087 2.83255 R2 2.05806 0.00036 -0.00029 0.00139 0.00110 2.05916 R3 2.06635 0.00000 0.00011 -0.00009 0.00002 2.06636 R4 2.06661 -0.00001 0.00017 -0.00019 -0.00002 2.06659 R5 2.61980 0.00092 -0.00391 0.00239 -0.00152 2.61828 R6 2.59913 0.00000 0.00239 -0.00083 0.00156 2.60069 R7 2.61980 0.00092 -0.00391 0.00239 -0.00152 2.61828 R8 2.71815 0.00844 0.01254 0.00734 0.01988 2.73803 R9 2.59913 0.00000 0.00239 -0.00083 0.00156 2.60069 R10 2.83341 -0.00032 0.00155 -0.00241 -0.00087 2.83255 R11 2.67696 0.00020 -0.00101 0.00066 -0.00035 2.67661 R12 2.03955 -0.00002 -0.00022 0.00015 -0.00008 2.03947 R13 2.03955 -0.00002 -0.00022 0.00015 -0.00008 2.03947 R14 2.05806 0.00036 -0.00029 0.00139 0.00110 2.05916 R15 2.06661 -0.00001 0.00017 -0.00019 -0.00002 2.06659 R16 2.06635 0.00000 0.00011 -0.00009 0.00002 2.06636 R17 2.06246 0.00219 -0.00332 0.00666 0.00335 2.06580 R18 2.05348 0.00099 -0.00102 0.00283 0.00181 2.05529 R19 2.05348 0.00099 -0.00102 0.00283 0.00181 2.05529 A1 1.97077 -0.00013 0.00181 -0.00210 -0.00029 1.97048 A2 1.93794 -0.00008 -0.00049 -0.00037 -0.00086 1.93708 A3 1.94391 -0.00005 0.00071 -0.00114 -0.00043 1.94348 A4 1.86358 0.00011 -0.00089 0.00152 0.00063 1.86421 A5 1.87152 0.00004 -0.00022 0.00023 0.00001 1.87152 A6 1.87100 0.00014 -0.00110 0.00219 0.00109 1.87208 A7 2.16677 0.00018 0.00392 -0.00147 0.00245 2.16922 A8 2.24160 0.00010 -0.00389 0.00245 -0.00144 2.24016 A9 1.87474 -0.00028 -0.00005 -0.00091 -0.00097 1.87377 A10 1.90867 0.00002 0.00180 0.00014 0.00193 1.91059 A11 2.18714 -0.00001 -0.00091 -0.00011 -0.00103 2.18611 A12 2.18714 -0.00001 -0.00091 -0.00011 -0.00103 2.18611 A13 1.87474 -0.00028 -0.00005 -0.00091 -0.00097 1.87377 A14 2.16677 0.00018 0.00392 -0.00147 0.00245 2.16922 A15 2.24160 0.00010 -0.00389 0.00245 -0.00144 2.24016 A16 1.88330 0.00027 -0.00083 0.00080 -0.00004 1.88327 A17 2.18734 -0.00034 0.00070 -0.00188 -0.00118 2.18616 A18 2.21254 0.00007 0.00014 0.00108 0.00122 2.21376 A19 1.88330 0.00027 -0.00083 0.00080 -0.00004 1.88327 A20 2.18734 -0.00034 0.00070 -0.00188 -0.00118 2.18616 A21 2.21254 0.00007 0.00014 0.00108 0.00122 2.21376 A22 1.97077 -0.00013 0.00181 -0.00210 -0.00029 1.97048 A23 1.94391 -0.00005 0.00071 -0.00114 -0.00043 1.94348 A24 1.93794 -0.00008 -0.00049 -0.00037 -0.00086 1.93708 A25 1.87152 0.00004 -0.00022 0.00023 0.00001 1.87152 A26 1.86358 0.00011 -0.00089 0.00152 0.00063 1.86421 A27 1.87100 0.00014 -0.00110 0.00219 0.00109 1.87208 A28 1.95480 0.00042 -0.00261 0.00092 -0.00169 1.95310 A29 1.92189 0.00051 -0.00276 0.00200 -0.00078 1.92111 A30 1.92189 0.00051 -0.00276 0.00200 -0.00078 1.92111 A31 1.89549 -0.00051 0.00387 -0.00209 0.00177 1.89726 A32 1.89549 -0.00051 0.00387 -0.00209 0.00177 1.89726 A33 1.87212 -0.00049 0.00076 -0.00092 -0.00017 1.87194 D1 0.01135 0.00009 0.00196 0.01517 0.01713 0.02848 D2 -3.11592 0.00001 0.00559 0.00711 0.01270 -3.10322 D3 2.10379 0.00009 0.00171 0.01542 0.01713 2.12092 D4 -1.02347 0.00000 0.00534 0.00736 0.01270 -1.01077 D5 -2.09561 0.00017 0.00046 0.01718 0.01764 -2.07797 D6 1.06031 0.00009 0.00409 0.00912 0.01321 1.07352 D7 -3.12286 0.00008 0.00072 0.00264 0.00338 -3.11947 D8 -0.00393 -0.00007 -0.00085 -0.00149 -0.00233 -0.00626 D9 0.00697 0.00015 -0.00227 0.00928 0.00702 0.01399 D10 3.12590 -0.00000 -0.00384 0.00515 0.00131 3.12720 D11 3.12493 -0.00002 -0.00175 0.00134 -0.00039 3.12454 D12 -0.01379 -0.00003 -0.00204 0.00010 -0.00193 -0.01572 D13 -0.00424 -0.00009 0.00139 -0.00564 -0.00425 -0.00849 D14 3.14023 -0.00011 0.00110 -0.00689 -0.00579 3.13444 D15 -0.00697 -0.00015 0.00227 -0.00928 -0.00702 -0.01399 D16 3.12286 -0.00008 -0.00072 -0.00264 -0.00338 3.11947 D17 -3.12590 0.00000 0.00384 -0.00515 -0.00131 -3.12720 D18 0.00393 0.00007 0.00085 0.00149 0.00233 0.00626 D19 -1.55769 0.00009 0.00089 0.00239 0.00328 -1.55441 D20 0.55344 0.00008 0.00214 0.00173 0.00386 0.55729 D21 2.61437 0.00010 -0.00035 0.00304 0.00270 2.61707 D22 1.55769 -0.00009 -0.00089 -0.00239 -0.00328 1.55441 D23 -2.61437 -0.00010 0.00035 -0.00304 -0.00270 -2.61707 D24 -0.55344 -0.00008 -0.00214 -0.00173 -0.00386 -0.55729 D25 0.00424 0.00009 -0.00139 0.00564 0.00425 0.00849 D26 -3.14023 0.00011 -0.00110 0.00689 0.00579 -3.13444 D27 -3.12493 0.00002 0.00175 -0.00134 0.00039 -3.12454 D28 0.01379 0.00003 0.00204 -0.00010 0.00193 0.01572 D29 -0.01135 -0.00009 -0.00196 -0.01517 -0.01713 -0.02848 D30 2.09561 -0.00017 -0.00046 -0.01718 -0.01764 2.07797 D31 -2.10379 -0.00009 -0.00171 -0.01542 -0.01713 -2.12092 D32 3.11592 -0.00001 -0.00559 -0.00711 -0.01270 3.10322 D33 -1.06031 -0.00009 -0.00409 -0.00912 -0.01321 -1.07352 D34 1.02347 -0.00000 -0.00534 -0.00736 -0.01270 1.01077 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.13867 0.00001 0.00030 0.00126 0.00157 3.14023 D37 -3.13867 -0.00001 -0.00030 -0.00126 -0.00157 -3.14023 D38 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008438 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.029206 0.001800 NO RMS Displacement 0.008100 0.001200 NO Predicted change in Energy=-9.694455D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136076 -0.010331 0.027764 2 6 0 -0.053264 0.008336 1.524278 3 7 0 1.132863 0.021665 2.240263 4 6 0 0.853326 0.008336 3.597241 5 6 0 -0.516049 0.004893 3.734365 6 6 0 -1.083595 0.004893 2.436642 7 1 0 -2.134242 0.001449 2.189879 8 1 0 -1.048133 0.001449 4.673320 9 6 0 1.895912 -0.010331 4.674006 10 1 0 2.911518 -0.041033 4.280358 11 1 0 1.823160 0.873389 5.314077 12 1 0 1.779280 -0.887123 5.316902 13 6 0 2.460336 0.012229 1.659705 14 1 0 2.827928 -1.004662 1.498943 15 1 0 2.454554 0.535804 0.706429 16 1 0 3.156348 0.535804 2.311117 17 1 0 0.842438 -0.041033 -0.450696 18 1 0 -0.687298 -0.887123 -0.323051 19 1 0 -0.655435 0.873389 -0.353352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498919 0.000000 3 N 2.550760 1.385535 0.000000 4 C 3.704109 2.262538 1.385535 0.000000 5 C 3.726056 2.258022 2.225204 1.376228 0.000000 6 C 2.588575 1.376228 2.225204 2.258022 1.416401 7 H 2.944069 2.184844 3.267556 3.302465 2.236961 8 H 4.734255 3.302465 3.267556 2.184844 1.079242 9 C 5.071148 3.704109 2.550760 1.498919 2.588575 10 H 5.231952 4.048252 2.707312 2.169157 3.471086 11 H 5.706546 4.316463 3.263477 2.153235 2.953248 12 H 5.693183 4.306281 3.272531 2.148598 2.927226 13 C 3.066773 2.517248 1.448903 2.517248 3.628103 14 H 3.455196 3.054189 2.115690 3.054189 4.147107 15 H 2.733168 2.690028 2.088984 3.346483 4.274897 16 H 4.043763 3.346483 2.088984 2.690028 3.974167 17 H 1.089659 2.169157 2.707312 4.048252 4.400265 18 H 1.093473 2.148598 3.272531 4.306281 4.157841 19 H 1.093592 2.153235 3.263477 4.316463 4.181284 6 7 8 9 10 6 C 0.000000 7 H 1.079242 0.000000 8 H 2.236961 2.710556 0.000000 9 C 3.726056 4.734255 2.944069 0.000000 10 H 4.400265 5.461831 3.979329 1.089659 0.000000 11 H 4.181284 5.116827 3.068415 1.093592 1.757631 12 H 4.157841 5.087582 3.032824 1.093473 1.752784 13 C 3.628103 4.625078 4.625078 3.066773 2.659741 14 H 4.147107 5.110066 5.110066 3.455196 2.944799 15 H 3.974167 4.852134 5.318889 4.043763 3.648908 16 H 4.274897 5.318889 4.852134 2.733168 2.066542 17 H 3.471086 3.979329 5.461831 5.231952 5.163717 18 H 2.927226 3.032824 5.087582 5.693183 5.904128 19 H 2.953248 3.068415 5.116827 5.706546 5.918665 11 12 13 14 15 11 H 0.000000 12 H 1.761061 0.000000 13 C 3.808152 3.827239 0.000000 14 H 4.369426 3.961097 1.093177 0.000000 15 H 4.662944 4.872081 1.087612 1.772152 0.000000 16 H 3.302897 3.599414 1.087612 1.772152 1.751439 17 H 5.918665 5.904128 2.659741 2.944799 2.066542 18 H 6.417088 6.155735 3.827239 3.961097 3.599414 19 H 6.185724 6.417088 3.808152 4.369426 3.302897 16 17 18 19 16 H 0.000000 17 H 3.648908 0.000000 18 H 4.872081 1.752784 0.000000 19 H 4.662944 1.757631 1.761061 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014624 0.237742 2.535574 2 6 0 0.005420 -0.285980 1.131269 3 7 0 0.016645 0.513902 0.000000 4 6 0 0.005420 -0.285980 -1.131269 5 6 0 0.005420 -1.595567 -0.708200 6 6 0 0.005420 -1.595567 0.708200 7 1 0 0.004247 -2.459310 1.355278 8 1 0 0.004247 -2.459310 -1.355278 9 6 0 -0.014624 0.237742 -2.535574 10 1 0 -0.048188 1.325900 -2.581858 11 1 0 0.869942 -0.083064 -3.092862 12 1 0 -0.890456 -0.129027 -3.077868 13 6 0 0.003400 1.962745 0.000000 14 1 0 -1.014543 2.361278 0.000000 15 1 0 0.525982 2.340797 0.875719 16 1 0 0.525982 2.340797 -0.875719 17 1 0 -0.048188 1.325900 2.581858 18 1 0 -0.890456 -0.129027 3.077868 19 1 0 0.869942 -0.083064 3.092862 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3390368 1.9524379 1.2611387 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.6070053605 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.14D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000604 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207169992 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0045 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022631 0.000103230 -0.000002495 2 6 -0.001630359 -0.000029773 -0.000551485 3 7 -0.000446608 0.000412237 0.000195320 4 6 -0.000701903 -0.000029773 0.001571477 5 6 0.000380338 -0.000184046 -0.000330230 6 6 0.000500675 -0.000184046 -0.000055073 7 1 0.000009560 -0.000054671 -0.000102510 8 1 0.000081758 -0.000054671 0.000062573 9 6 0.000017196 0.000103230 -0.000014923 10 1 -0.000001881 -0.000101418 -0.000095607 11 1 0.000151230 0.000091098 -0.000011856 12 1 -0.000080824 0.000103029 -0.000046519 13 6 0.000703576 0.000402582 -0.000307702 14 1 0.000476132 -0.000584133 -0.000208232 15 1 0.000095854 -0.000042792 -0.000269623 16 1 0.000263043 -0.000042792 0.000112663 17 1 0.000068921 -0.000101418 0.000066287 18 1 -0.000020714 0.000103029 0.000090925 19 1 0.000111373 0.000091098 -0.000102991 ------------------------------------------------------------------- Cartesian Forces: Max 0.001630359 RMS 0.000389084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001681066 RMS 0.000283906 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.21D-04 DEPred=-9.69D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 1.4270D+00 1.7949D-01 Trust test= 1.25D+00 RLast= 5.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00636 0.00820 0.01549 0.01562 0.02022 Eigenvalues --- 0.02057 0.02165 0.02282 0.04218 0.06892 Eigenvalues --- 0.07014 0.07018 0.07224 0.07234 0.10707 Eigenvalues --- 0.10876 0.13128 0.15939 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16056 Eigenvalues --- 0.16121 0.16169 0.22824 0.24983 0.24999 Eigenvalues --- 0.26125 0.28834 0.32809 0.33162 0.34241 Eigenvalues --- 0.34371 0.34429 0.34429 0.34469 0.34497 Eigenvalues --- 0.34691 0.34813 0.34968 0.36077 0.36129 Eigenvalues --- 0.38613 0.43911 0.43955 0.47377 0.49574 Eigenvalues --- 0.53365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.41357493D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97947 -0.97947 Iteration 1 RMS(Cart)= 0.00982297 RMS(Int)= 0.00006170 Iteration 2 RMS(Cart)= 0.00006990 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 ClnCor: largest displacement from symmetrization is 5.94D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83255 -0.00006 -0.00085 0.00047 -0.00038 2.83217 R2 2.05916 0.00004 0.00107 -0.00081 0.00026 2.05942 R3 2.06636 -0.00010 0.00002 -0.00038 -0.00036 2.06600 R4 2.06659 0.00006 -0.00002 0.00022 0.00020 2.06678 R5 2.61828 0.00093 -0.00149 0.00281 0.00132 2.61960 R6 2.60069 -0.00040 0.00153 -0.00175 -0.00022 2.60047 R7 2.61828 0.00093 -0.00149 0.00281 0.00132 2.61960 R8 2.73803 0.00168 0.01947 -0.01100 0.00847 2.74650 R9 2.60069 -0.00040 0.00153 -0.00175 -0.00022 2.60047 R10 2.83255 -0.00006 -0.00085 0.00047 -0.00038 2.83217 R11 2.67661 0.00027 -0.00034 0.00038 0.00004 2.67665 R12 2.03947 0.00001 -0.00008 0.00012 0.00005 2.03952 R13 2.03947 0.00001 -0.00008 0.00012 0.00005 2.03952 R14 2.05916 0.00004 0.00107 -0.00081 0.00026 2.05942 R15 2.06659 0.00006 -0.00002 0.00022 0.00020 2.06678 R16 2.06636 -0.00010 0.00002 -0.00038 -0.00036 2.06600 R17 2.06580 0.00073 0.00328 -0.00103 0.00225 2.06806 R18 2.05529 0.00021 0.00178 -0.00105 0.00072 2.05601 R19 2.05529 0.00021 0.00178 -0.00105 0.00072 2.05601 A1 1.97048 -0.00016 -0.00028 -0.00088 -0.00116 1.96932 A2 1.93708 -0.00008 -0.00084 -0.00007 -0.00091 1.93617 A3 1.94348 0.00017 -0.00042 0.00180 0.00138 1.94485 A4 1.86421 0.00007 0.00061 -0.00046 0.00015 1.86436 A5 1.87152 -0.00001 0.00001 -0.00006 -0.00005 1.87147 A6 1.87208 0.00001 0.00106 -0.00040 0.00066 1.87274 A7 2.16922 -0.00027 0.00240 -0.00305 -0.00065 2.16857 A8 2.24016 0.00049 -0.00141 0.00273 0.00132 2.24148 A9 1.87377 -0.00022 -0.00095 0.00028 -0.00068 1.87309 A10 1.91059 -0.00010 0.00189 -0.00155 0.00032 1.91092 A11 2.18611 0.00005 -0.00101 0.00082 -0.00019 2.18592 A12 2.18611 0.00005 -0.00101 0.00082 -0.00019 2.18592 A13 1.87377 -0.00022 -0.00095 0.00028 -0.00068 1.87309 A14 2.16922 -0.00027 0.00240 -0.00305 -0.00065 2.16857 A15 2.24016 0.00049 -0.00141 0.00273 0.00132 2.24148 A16 1.88327 0.00027 -0.00003 0.00060 0.00056 1.88382 A17 2.18616 -0.00024 -0.00115 0.00003 -0.00112 2.18504 A18 2.21376 -0.00003 0.00119 -0.00063 0.00056 2.21432 A19 1.88327 0.00027 -0.00003 0.00060 0.00056 1.88382 A20 2.18616 -0.00024 -0.00115 0.00003 -0.00112 2.18504 A21 2.21376 -0.00003 0.00119 -0.00063 0.00056 2.21432 A22 1.97048 -0.00016 -0.00028 -0.00088 -0.00116 1.96932 A23 1.94348 0.00017 -0.00042 0.00180 0.00138 1.94485 A24 1.93708 -0.00008 -0.00084 -0.00007 -0.00091 1.93617 A25 1.87152 -0.00001 0.00001 -0.00006 -0.00005 1.87147 A26 1.86421 0.00007 0.00061 -0.00046 0.00015 1.86436 A27 1.87208 0.00001 0.00106 -0.00040 0.00066 1.87274 A28 1.95310 0.00029 -0.00166 0.00248 0.00082 1.95392 A29 1.92111 0.00012 -0.00076 0.00067 -0.00009 1.92101 A30 1.92111 0.00012 -0.00076 0.00067 -0.00009 1.92101 A31 1.89726 -0.00025 0.00174 -0.00233 -0.00059 1.89667 A32 1.89726 -0.00025 0.00174 -0.00233 -0.00059 1.89667 A33 1.87194 -0.00003 -0.00017 0.00071 0.00053 1.87248 D1 0.02848 0.00012 0.01678 0.00229 0.01907 0.04756 D2 -3.10322 0.00014 0.01244 0.00799 0.02043 -3.08278 D3 2.12092 0.00004 0.01678 0.00105 0.01783 2.13875 D4 -1.01077 0.00006 0.01244 0.00675 0.01919 -0.99159 D5 -2.07797 0.00012 0.01728 0.00168 0.01896 -2.05901 D6 1.07352 0.00014 0.01294 0.00739 0.02032 1.09384 D7 -3.11947 -0.00010 0.00331 -0.00797 -0.00466 -3.12413 D8 -0.00626 -0.00011 -0.00228 -0.00431 -0.00659 -0.01286 D9 0.01399 -0.00011 0.00687 -0.01264 -0.00576 0.00823 D10 3.12720 -0.00012 0.00128 -0.00898 -0.00770 3.11950 D11 3.12454 0.00005 -0.00038 0.00270 0.00232 3.12686 D12 -0.01572 0.00004 -0.00189 0.00298 0.00109 -0.01463 D13 -0.00849 0.00007 -0.00416 0.00766 0.00350 -0.00499 D14 3.13444 0.00006 -0.00567 0.00794 0.00227 3.13671 D15 -0.01399 0.00011 -0.00687 0.01264 0.00576 -0.00823 D16 3.11947 0.00010 -0.00331 0.00797 0.00466 3.12413 D17 -3.12720 0.00012 -0.00128 0.00898 0.00770 -3.11950 D18 0.00626 0.00011 0.00228 0.00431 0.00659 0.01286 D19 -1.55441 0.00001 0.00321 -0.00209 0.00111 -1.55330 D20 0.55729 -0.00004 0.00378 -0.00293 0.00085 0.55814 D21 2.61707 0.00006 0.00264 -0.00126 0.00138 2.61845 D22 1.55441 -0.00001 -0.00321 0.00209 -0.00111 1.55330 D23 -2.61707 -0.00006 -0.00264 0.00126 -0.00138 -2.61845 D24 -0.55729 0.00004 -0.00378 0.00293 -0.00085 -0.55814 D25 0.00849 -0.00007 0.00416 -0.00766 -0.00350 0.00499 D26 -3.13444 -0.00006 0.00567 -0.00794 -0.00227 -3.13671 D27 -3.12454 -0.00005 0.00038 -0.00270 -0.00232 -3.12686 D28 0.01572 -0.00004 0.00189 -0.00298 -0.00109 0.01463 D29 -0.02848 -0.00012 -0.01678 -0.00229 -0.01907 -0.04756 D30 2.07797 -0.00012 -0.01728 -0.00168 -0.01896 2.05901 D31 -2.12092 -0.00004 -0.01678 -0.00105 -0.01783 -2.13875 D32 3.10322 -0.00014 -0.01244 -0.00799 -0.02043 3.08278 D33 -1.07352 -0.00014 -0.01294 -0.00739 -0.02032 -1.09384 D34 1.01077 -0.00006 -0.01244 -0.00675 -0.01919 0.99159 D35 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D36 3.14023 0.00001 0.00153 -0.00029 0.00125 3.14148 D37 -3.14023 -0.00001 -0.00153 0.00029 -0.00125 -3.14148 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.028230 0.001800 NO RMS Displacement 0.009822 0.001200 NO Predicted change in Energy=-2.720213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136872 -0.004727 0.027944 2 6 0 -0.055262 0.007928 1.524387 3 7 0 1.131342 0.021617 2.240928 4 6 0 0.851890 0.007928 3.598634 5 6 0 -0.517402 -0.003662 3.734966 6 6 0 -1.084955 -0.003662 2.437227 7 1 0 -2.135463 -0.011399 2.189854 8 1 0 -1.048944 -0.011399 4.674233 9 6 0 1.895240 -0.004727 4.674469 10 1 0 2.909805 -0.049825 4.279147 11 1 0 1.831930 0.888022 5.303087 12 1 0 1.771637 -0.872184 5.328305 13 6 0 2.462913 0.010496 1.658578 14 1 0 2.830608 -1.007631 1.497771 15 1 0 2.457516 0.533608 0.704610 16 1 0 3.159695 0.533608 2.310176 17 1 0 0.842165 -0.049825 -0.448616 18 1 0 -0.700860 -0.872184 -0.325181 19 1 0 -0.641412 0.888022 -0.352331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498720 0.000000 3 N 2.550756 1.386235 0.000000 4 C 3.705083 2.263940 1.386235 0.000000 5 C 3.726502 2.258400 2.225117 1.376111 0.000000 6 C 2.589113 1.376111 2.225117 2.258400 1.416420 7 H 2.944191 2.184137 3.267371 3.302925 2.237310 8 H 4.734968 3.302925 3.267371 2.184137 1.079268 9 C 5.071457 3.705083 2.550756 1.498720 2.589113 10 H 5.230392 4.047674 2.705988 2.168283 3.470448 11 H 5.700905 4.314468 3.258574 2.154113 2.962003 12 H 5.699887 4.310679 3.277309 2.147625 2.921088 13 C 3.068889 2.521749 1.453387 2.521749 3.632336 14 H 3.460078 3.059463 2.121117 3.059463 4.149960 15 H 2.734691 2.694889 2.093119 3.351082 4.280404 16 H 4.045460 3.351082 2.093119 2.694889 3.979915 17 H 1.089797 2.168283 2.705988 4.047674 4.399195 18 H 1.093280 2.147625 3.277309 4.310679 4.156054 19 H 1.093695 2.154113 3.258574 4.314468 4.185269 6 7 8 9 10 6 C 0.000000 7 H 1.079268 0.000000 8 H 2.237310 2.711580 0.000000 9 C 3.726502 4.734968 2.944191 0.000000 10 H 4.399195 5.460893 3.978601 1.089797 0.000000 11 H 4.185269 5.122634 3.082831 1.093695 1.757790 12 H 4.156054 5.084904 3.020668 1.093280 1.752837 13 C 3.632336 4.629016 4.629016 3.068889 2.659084 14 H 4.149960 5.112075 5.112075 3.460078 2.942740 15 H 3.979915 4.857822 5.324491 4.045460 3.649969 16 H 4.280404 5.324491 4.857822 2.734691 2.068740 17 H 3.470448 3.978601 5.460893 5.230392 5.160124 18 H 2.921088 3.020668 5.084904 5.699887 5.908723 19 H 2.962003 3.082831 5.122634 5.700905 5.911115 11 12 13 14 15 11 H 0.000000 12 H 1.761419 0.000000 13 C 3.801399 3.837171 0.000000 14 H 4.367069 3.976526 1.094368 0.000000 15 H 4.654349 4.881110 1.087994 1.773053 0.000000 16 H 3.293340 3.607223 1.087994 1.773053 1.752398 17 H 5.911115 5.908723 2.659084 2.942740 2.068740 18 H 6.418002 6.170505 3.837171 3.976526 3.607223 19 H 6.172614 6.418002 3.801399 4.367069 3.293340 16 17 18 19 16 H 0.000000 17 H 3.649969 0.000000 18 H 4.881110 1.752837 0.000000 19 H 4.654349 1.757790 1.761419 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009790 0.237525 2.535729 2 6 0 0.007511 -0.287188 1.131970 3 7 0 0.014117 0.512966 0.000000 4 6 0 0.007511 -0.287188 -1.131970 5 6 0 0.007511 -1.596428 -0.708210 6 6 0 0.007511 -1.596428 0.708210 7 1 0 0.007417 -2.459827 1.355790 8 1 0 0.007417 -2.459827 -1.355790 9 6 0 -0.009790 0.237525 -2.535729 10 1 0 -0.064516 1.325044 -2.580062 11 1 0 0.885668 -0.064450 -3.086307 12 1 0 -0.873891 -0.145375 -3.085253 13 6 0 -0.009869 1.966156 0.000000 14 1 0 -1.031508 2.358448 0.000000 15 1 0 0.509882 2.348079 0.876199 16 1 0 0.509882 2.348079 -0.876199 17 1 0 -0.064516 1.325044 2.580062 18 1 0 -0.873891 -0.145375 3.085253 19 1 0 0.885668 -0.064450 3.086307 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3327376 1.9520554 1.2600646 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.4456077334 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.14D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 -0.002400 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207208137 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000179914 0.000053058 -0.000031442 2 6 -0.000903536 -0.000591759 -0.000028769 3 7 0.001639168 0.000964372 -0.000716874 4 6 -0.000592274 -0.000591759 0.000682947 5 6 0.000386589 0.000001522 -0.000121279 6 6 0.000351498 0.000001522 -0.000201516 7 1 -0.000008516 -0.000018567 -0.000009061 8 1 0.000000871 -0.000018567 0.000012404 9 6 0.000145227 0.000053058 -0.000110755 10 1 -0.000064381 -0.000152274 -0.000003329 11 1 0.000130182 0.000087811 -0.000033349 12 1 -0.000092911 0.000120063 0.000058769 13 6 -0.000940069 0.000196300 0.000411130 14 1 -0.000100303 0.000078339 0.000043867 15 1 -0.000038829 -0.000119358 0.000043096 16 1 -0.000058003 -0.000119358 -0.000000747 17 1 -0.000041263 -0.000152274 0.000049531 18 1 -0.000106227 0.000120063 0.000028322 19 1 0.000112865 0.000087811 -0.000072945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639168 RMS 0.000378619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001241402 RMS 0.000179079 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -3.81D-05 DEPred=-2.72D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 1.4270D+00 2.1120D-01 Trust test= 1.40D+00 RLast= 7.04D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00209 0.00820 0.01562 0.01593 0.02022 Eigenvalues --- 0.02165 0.02168 0.02703 0.04203 0.06892 Eigenvalues --- 0.07020 0.07032 0.07224 0.07227 0.10704 Eigenvalues --- 0.10799 0.12648 0.15914 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16094 Eigenvalues --- 0.16183 0.16273 0.22824 0.24981 0.24998 Eigenvalues --- 0.25142 0.29322 0.32502 0.32809 0.34078 Eigenvalues --- 0.34404 0.34429 0.34429 0.34469 0.34519 Eigenvalues --- 0.34654 0.34813 0.34946 0.36077 0.36140 Eigenvalues --- 0.39632 0.43962 0.44055 0.49574 0.52919 Eigenvalues --- 0.78359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-8.81078038D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.87589 -0.28141 -0.59449 Iteration 1 RMS(Cart)= 0.01227908 RMS(Int)= 0.00012255 Iteration 2 RMS(Cart)= 0.00013091 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000197 ClnCor: largest displacement from symmetrization is 8.88D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83217 0.00002 -0.00085 0.00049 -0.00036 2.83181 R2 2.05942 -0.00005 0.00088 -0.00059 0.00029 2.05970 R3 2.06600 -0.00005 -0.00031 -0.00005 -0.00036 2.06564 R4 2.06678 0.00004 0.00016 0.00007 0.00022 2.06701 R5 2.61960 0.00037 0.00025 0.00160 0.00185 2.62145 R6 2.60047 -0.00035 0.00073 -0.00122 -0.00048 2.59999 R7 2.61960 0.00037 0.00025 0.00160 0.00185 2.62145 R8 2.74650 -0.00124 0.01924 -0.01135 0.00789 2.75439 R9 2.60047 -0.00035 0.00073 -0.00122 -0.00048 2.59999 R10 2.83217 0.00002 -0.00085 0.00049 -0.00036 2.83181 R11 2.67665 0.00016 -0.00018 0.00035 0.00018 2.67682 R12 2.03952 0.00001 -0.00000 0.00003 0.00003 2.03955 R13 2.03952 0.00001 -0.00000 0.00003 0.00003 2.03955 R14 2.05942 -0.00005 0.00088 -0.00059 0.00029 2.05970 R15 2.06678 0.00004 0.00016 0.00007 0.00022 2.06701 R16 2.06600 -0.00005 -0.00031 -0.00005 -0.00036 2.06564 R17 2.06806 -0.00011 0.00396 -0.00123 0.00273 2.07078 R18 2.05601 -0.00010 0.00171 -0.00078 0.00093 2.05694 R19 2.05601 -0.00010 0.00171 -0.00078 0.00093 2.05694 A1 1.96932 -0.00005 -0.00119 -0.00003 -0.00122 1.96810 A2 1.93617 -0.00002 -0.00131 0.00046 -0.00086 1.93531 A3 1.94485 0.00009 0.00095 0.00046 0.00141 1.94627 A4 1.86436 0.00002 0.00050 -0.00032 0.00018 1.86453 A5 1.87147 -0.00001 -0.00004 -0.00004 -0.00009 1.87139 A6 1.87274 -0.00003 0.00123 -0.00059 0.00063 1.87338 A7 2.16857 -0.00021 0.00089 -0.00157 -0.00069 2.16789 A8 2.24148 0.00030 0.00030 0.00126 0.00156 2.24304 A9 1.87309 -0.00009 -0.00117 0.00032 -0.00085 1.87223 A10 1.91092 -0.00006 0.00143 -0.00115 0.00028 1.91120 A11 2.18592 0.00003 -0.00078 0.00060 -0.00019 2.18573 A12 2.18592 0.00003 -0.00078 0.00060 -0.00019 2.18573 A13 1.87309 -0.00009 -0.00117 0.00032 -0.00085 1.87223 A14 2.16857 -0.00021 0.00089 -0.00157 -0.00069 2.16789 A15 2.24148 0.00030 0.00030 0.00126 0.00156 2.24304 A16 1.88382 0.00012 0.00047 0.00026 0.00072 1.88454 A17 2.18504 -0.00006 -0.00168 0.00042 -0.00126 2.18378 A18 2.21432 -0.00005 0.00122 -0.00068 0.00054 2.21486 A19 1.88382 0.00012 0.00047 0.00026 0.00072 1.88454 A20 2.18504 -0.00006 -0.00168 0.00042 -0.00126 2.18378 A21 2.21432 -0.00005 0.00122 -0.00068 0.00054 2.21486 A22 1.96932 -0.00005 -0.00119 -0.00003 -0.00122 1.96810 A23 1.94485 0.00009 0.00095 0.00046 0.00141 1.94627 A24 1.93617 -0.00002 -0.00131 0.00046 -0.00086 1.93531 A25 1.87147 -0.00001 -0.00004 -0.00004 -0.00009 1.87139 A26 1.86436 0.00002 0.00050 -0.00032 0.00018 1.86453 A27 1.87274 -0.00003 0.00123 -0.00059 0.00063 1.87338 A28 1.95392 -0.00013 -0.00029 0.00091 0.00062 1.95454 A29 1.92101 0.00001 -0.00054 0.00108 0.00054 1.92155 A30 1.92101 0.00001 -0.00054 0.00108 0.00054 1.92155 A31 1.89667 0.00002 0.00053 -0.00152 -0.00099 1.89568 A32 1.89667 0.00002 0.00053 -0.00152 -0.00099 1.89568 A33 1.87248 0.00009 0.00036 -0.00013 0.00023 1.87271 D1 0.04756 0.00021 0.02689 0.00115 0.02804 0.07559 D2 -3.08278 0.00011 0.02545 0.00025 0.02569 -3.05709 D3 2.13875 0.00018 0.02580 0.00103 0.02683 2.16558 D4 -0.99159 0.00008 0.02435 0.00013 0.02449 -0.96710 D5 -2.05901 0.00019 0.02710 0.00089 0.02799 -2.03102 D6 1.09384 0.00010 0.02565 -0.00001 0.02564 1.11949 D7 -3.12413 0.00005 -0.00207 -0.00072 -0.00278 -3.12691 D8 -0.01286 -0.00003 -0.00716 0.00122 -0.00594 -0.01880 D9 0.00823 0.00013 -0.00088 0.00003 -0.00085 0.00738 D10 3.11950 0.00005 -0.00597 0.00196 -0.00401 3.11549 D11 3.12686 0.00000 0.00180 0.00075 0.00254 3.12940 D12 -0.01463 0.00004 -0.00019 0.00218 0.00199 -0.01264 D13 -0.00499 -0.00008 0.00054 -0.00002 0.00051 -0.00448 D14 3.13671 -0.00004 -0.00145 0.00141 -0.00004 3.13667 D15 -0.00823 -0.00013 0.00088 -0.00003 0.00085 -0.00738 D16 3.12413 -0.00005 0.00207 0.00072 0.00278 3.12691 D17 -3.11950 -0.00005 0.00597 -0.00196 0.00401 -3.11549 D18 0.01286 0.00003 0.00716 -0.00122 0.00594 0.01880 D19 -1.55330 0.00005 0.00293 -0.00110 0.00182 -1.55148 D20 0.55814 -0.00001 0.00303 -0.00168 0.00135 0.55949 D21 2.61845 0.00011 0.00282 -0.00053 0.00229 2.62074 D22 1.55330 -0.00005 -0.00293 0.00110 -0.00182 1.55148 D23 -2.61845 -0.00011 -0.00282 0.00053 -0.00229 -2.62074 D24 -0.55814 0.00001 -0.00303 0.00168 -0.00135 -0.55949 D25 0.00499 0.00008 -0.00054 0.00002 -0.00051 0.00448 D26 -3.13671 0.00004 0.00145 -0.00141 0.00004 -3.13667 D27 -3.12686 -0.00000 -0.00180 -0.00075 -0.00254 -3.12940 D28 0.01463 -0.00004 0.00019 -0.00218 -0.00199 0.01264 D29 -0.04756 -0.00021 -0.02689 -0.00115 -0.02804 -0.07559 D30 2.05901 -0.00019 -0.02710 -0.00089 -0.02799 2.03102 D31 -2.13875 -0.00018 -0.02580 -0.00103 -0.02683 -2.16558 D32 3.08278 -0.00011 -0.02545 -0.00025 -0.02569 3.05709 D33 -1.09384 -0.00010 -0.02565 0.00001 -0.02564 -1.11949 D34 0.99159 -0.00008 -0.02435 -0.00013 -0.02449 0.96710 D35 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D36 3.14148 -0.00004 0.00203 -0.00146 0.00056 -3.14114 D37 -3.14148 0.00004 -0.00203 0.00146 -0.00056 3.14114 D38 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001241 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.038127 0.001800 NO RMS Displacement 0.012279 0.001200 NO Predicted change in Energy=-2.873554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137798 -0.001456 0.027987 2 6 0 -0.057439 0.005681 1.524345 3 7 0 1.129849 0.022512 2.241581 4 6 0 0.850443 0.005681 3.600261 5 6 0 -0.518628 -0.012135 3.735554 6 6 0 -1.086219 -0.012135 2.437728 7 1 0 -2.136572 -0.023491 2.189771 8 1 0 -1.049636 -0.023491 4.675104 9 6 0 1.894580 -0.001456 4.675120 10 1 0 2.907645 -0.067903 4.278543 11 1 0 1.845430 0.903133 5.288091 12 1 0 1.759770 -0.855676 5.343684 13 6 0 2.465257 0.013298 1.657553 14 1 0 2.835258 -1.005385 1.495737 15 1 0 2.459689 0.536633 0.703145 16 1 0 3.162245 0.536633 2.309575 17 1 0 0.841141 -0.067903 -0.446620 18 1 0 -0.720208 -0.855676 -0.326908 19 1 0 -0.621236 0.903133 -0.352062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498532 0.000000 3 N 2.550981 1.387214 0.000000 4 C 3.706456 2.265761 1.387214 0.000000 5 C 3.727090 2.258862 2.225002 1.375854 0.000000 6 C 2.589686 1.375854 2.225002 2.258862 1.416513 7 H 2.944299 2.183218 3.267156 3.303421 2.237704 8 H 4.735783 3.303421 3.267156 2.183218 1.079284 9 C 5.072121 3.706456 2.550981 1.498532 2.589686 10 H 5.229375 4.047560 2.705171 2.167386 3.469480 11 H 5.693871 4.311857 3.250965 2.155038 2.972685 12 H 5.708511 4.316426 3.284975 2.146704 2.913544 13 C 3.071091 2.526222 1.457562 2.526222 3.636248 14 H 3.464279 3.064436 2.126329 3.064436 4.153538 15 H 2.737210 2.700409 2.097517 3.356316 4.285676 16 H 4.047897 3.356316 2.097517 2.700409 3.985397 17 H 1.089948 2.167386 2.705171 4.047560 4.398029 18 H 1.093089 2.146704 3.284975 4.316426 4.154009 19 H 1.093814 2.155038 3.250965 4.311857 4.190089 6 7 8 9 10 6 C 0.000000 7 H 1.079284 0.000000 8 H 2.237704 2.712621 0.000000 9 C 3.727090 4.735783 2.944299 0.000000 10 H 4.398029 5.459768 3.977349 1.089948 0.000000 11 H 4.190089 5.129772 3.100934 1.093814 1.757953 12 H 4.154009 5.081455 3.005377 1.093089 1.752920 13 C 3.636248 4.632650 4.632650 3.071091 2.659302 14 H 4.153538 5.115164 5.115164 3.464279 2.937367 15 H 3.985397 4.863066 5.329687 4.047897 3.653710 16 H 4.285676 5.329687 4.863066 2.737210 2.075361 17 H 3.469480 3.977349 5.459768 5.229375 5.157286 18 H 2.913544 3.005377 5.081455 5.708511 5.915411 19 H 2.972685 3.100934 5.129772 5.693871 5.902407 11 12 13 14 15 11 H 0.000000 12 H 1.761771 0.000000 13 C 3.789036 3.852323 0.000000 14 H 4.359375 3.998223 1.095811 0.000000 15 H 4.640405 4.895203 1.088487 1.773999 0.000000 16 H 3.277176 3.620950 1.088487 1.773999 1.753340 17 H 5.902407 5.915411 2.659302 2.937367 2.075361 18 H 6.419044 6.189177 3.852323 3.998223 3.620950 19 H 6.155954 6.419044 3.789036 4.359375 3.277176 16 17 18 19 16 H 0.000000 17 H 3.653710 0.000000 18 H 4.895203 1.752920 0.000000 19 H 4.640405 1.757953 1.761771 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006728 0.237318 2.536060 2 6 0 0.007568 -0.288495 1.132881 3 7 0 0.013501 0.512073 -0.000000 4 6 0 0.007568 -0.288495 -1.132881 5 6 0 0.007568 -1.597185 -0.708257 6 6 0 0.007568 -1.597185 0.708257 7 1 0 0.007962 -2.460250 1.356311 8 1 0 0.007962 -2.460250 -1.356311 9 6 0 -0.006728 0.237318 -2.536060 10 1 0 -0.087969 1.323400 -2.578643 11 1 0 0.901733 -0.040988 -3.077977 12 1 0 -0.855541 -0.165681 -3.094588 13 6 0 -0.015554 1.969345 -0.000000 14 1 0 -1.039641 2.359278 -0.000000 15 1 0 0.502595 2.353761 0.876670 16 1 0 0.502595 2.353761 -0.876670 17 1 0 -0.087969 1.323400 2.578643 18 1 0 -0.855541 -0.165681 3.094588 19 1 0 0.901733 -0.040988 3.077977 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3267056 1.9513326 1.2589123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.2728642981 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.13D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001427 Ang= -0.16 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207241000 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000360413 0.000071927 -0.000048730 2 6 0.000033181 -0.000714353 0.000599376 3 7 0.003420654 0.001072853 -0.001495989 4 6 -0.000417562 -0.000714353 -0.000431271 5 6 0.000308189 0.000026965 0.000112585 6 6 0.000126560 0.000026965 -0.000302718 7 1 -0.000038238 -0.000033993 0.000093661 8 1 -0.000094729 -0.000033993 -0.000035510 9 6 0.000280458 0.000071927 -0.000231549 10 1 -0.000123176 -0.000229596 0.000073433 11 1 0.000134575 0.000098173 -0.000027470 12 1 -0.000142678 0.000159526 0.000115786 13 6 -0.002242018 -0.000281191 0.000980525 14 1 -0.000672979 0.000863465 0.000294321 15 1 -0.000252166 -0.000206212 0.000410497 16 1 -0.000472597 -0.000206212 -0.000093529 17 1 -0.000137540 -0.000229596 0.000040589 18 1 -0.000181877 0.000159526 0.000026155 19 1 0.000111531 0.000098173 -0.000080162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003420654 RMS 0.000669761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003973583 RMS 0.000463951 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -3.29D-05 DEPred=-2.87D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 9.32D-02 DXNew= 1.4270D+00 2.7950D-01 Trust test= 1.14D+00 RLast= 9.32D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00078 0.00820 0.01562 0.01583 0.02022 Eigenvalues --- 0.02165 0.02165 0.02797 0.04319 0.06892 Eigenvalues --- 0.07025 0.07034 0.07223 0.07262 0.10612 Eigenvalues --- 0.10701 0.12370 0.15912 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16115 Eigenvalues --- 0.16202 0.16367 0.22823 0.24281 0.24977 Eigenvalues --- 0.24999 0.29171 0.32373 0.32809 0.34081 Eigenvalues --- 0.34407 0.34429 0.34429 0.34469 0.34532 Eigenvalues --- 0.34684 0.34813 0.34985 0.36077 0.36146 Eigenvalues --- 0.39537 0.43090 0.43969 0.49574 0.52483 Eigenvalues --- 1.38773 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.72845546D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.97332 -2.00000 0.19649 -0.16982 Iteration 1 RMS(Cart)= 0.05038131 RMS(Int)= 0.00211792 Iteration 2 RMS(Cart)= 0.00225493 RMS(Int)= 0.00001503 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00001473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001473 ClnCor: largest displacement from symmetrization is 7.99D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83181 0.00005 -0.00084 -0.00052 -0.00136 2.83045 R2 2.05970 -0.00013 0.00074 0.00021 0.00096 2.06066 R3 2.06564 -0.00004 -0.00070 -0.00067 -0.00136 2.06428 R4 2.06701 0.00006 0.00043 0.00051 0.00094 2.06795 R5 2.62145 -0.00040 0.00336 0.00369 0.00705 2.62851 R6 2.59999 -0.00020 -0.00068 -0.00205 -0.00274 2.59725 R7 2.62145 -0.00040 0.00336 0.00369 0.00705 2.62851 R8 2.75439 -0.00397 0.01872 0.00193 0.02064 2.77503 R9 2.59999 -0.00020 -0.00068 -0.00205 -0.00274 2.59725 R10 2.83181 0.00005 -0.00084 -0.00052 -0.00136 2.83045 R11 2.67682 0.00000 0.00029 0.00106 0.00134 2.67816 R12 2.03955 0.00002 0.00005 0.00008 0.00013 2.03968 R13 2.03955 0.00002 0.00005 0.00008 0.00013 2.03968 R14 2.05970 -0.00013 0.00074 0.00021 0.00096 2.06066 R15 2.06701 0.00006 0.00043 0.00051 0.00094 2.06795 R16 2.06564 -0.00004 -0.00070 -0.00067 -0.00136 2.06428 R17 2.07078 -0.00107 0.00589 0.00313 0.00901 2.07980 R18 2.05694 -0.00046 0.00213 0.00088 0.00301 2.05995 R19 2.05694 -0.00046 0.00213 0.00088 0.00301 2.05995 A1 1.96810 0.00003 -0.00242 -0.00220 -0.00463 1.96347 A2 1.93531 -0.00004 -0.00181 -0.00161 -0.00344 1.93187 A3 1.94627 0.00008 0.00268 0.00290 0.00558 1.95185 A4 1.86453 -0.00001 0.00045 0.00024 0.00067 1.86520 A5 1.87139 -0.00001 -0.00017 0.00010 -0.00006 1.87133 A6 1.87338 -0.00006 0.00141 0.00065 0.00206 1.87544 A7 2.16789 -0.00025 -0.00092 -0.00285 -0.00380 2.16409 A8 2.24304 0.00014 0.00280 0.00425 0.00702 2.25006 A9 1.87223 0.00012 -0.00183 -0.00136 -0.00320 1.86903 A10 1.91120 -0.00001 0.00087 0.00013 0.00099 1.91218 A11 2.18573 0.00000 -0.00054 -0.00012 -0.00069 2.18504 A12 2.18573 0.00000 -0.00054 -0.00012 -0.00069 2.18504 A13 1.87223 0.00012 -0.00183 -0.00136 -0.00320 1.86903 A14 2.16789 -0.00025 -0.00092 -0.00285 -0.00380 2.16409 A15 2.24304 0.00014 0.00280 0.00425 0.00702 2.25006 A16 1.88454 -0.00011 0.00140 0.00130 0.00271 1.88725 A17 2.18378 0.00016 -0.00265 -0.00163 -0.00429 2.17950 A18 2.21486 -0.00005 0.00125 0.00033 0.00158 2.21644 A19 1.88454 -0.00011 0.00140 0.00130 0.00271 1.88725 A20 2.18378 0.00016 -0.00265 -0.00163 -0.00429 2.17950 A21 2.21486 -0.00005 0.00125 0.00033 0.00158 2.21644 A22 1.96810 0.00003 -0.00242 -0.00220 -0.00463 1.96347 A23 1.94627 0.00008 0.00268 0.00290 0.00558 1.95185 A24 1.93531 -0.00004 -0.00181 -0.00161 -0.00344 1.93187 A25 1.87139 -0.00001 -0.00017 0.00010 -0.00006 1.87133 A26 1.86453 -0.00001 0.00045 0.00024 0.00067 1.86520 A27 1.87338 -0.00006 0.00141 0.00065 0.00206 1.87544 A28 1.95454 -0.00043 0.00092 0.00126 0.00218 1.95672 A29 1.92155 -0.00021 0.00093 0.00112 0.00205 1.92360 A30 1.92155 -0.00021 0.00093 0.00112 0.00205 1.92360 A31 1.89568 0.00031 -0.00163 -0.00228 -0.00391 1.89177 A32 1.89568 0.00031 -0.00163 -0.00228 -0.00391 1.89177 A33 1.87271 0.00028 0.00041 0.00096 0.00136 1.87406 D1 0.07559 0.00029 0.05773 0.05847 0.11620 0.19179 D2 -3.05709 0.00017 0.05231 0.05222 0.10451 -2.95258 D3 2.16558 0.00027 0.05538 0.05615 0.11154 2.27713 D4 -0.96710 0.00015 0.04996 0.04989 0.09986 -0.86724 D5 -2.03102 0.00022 0.05772 0.05781 0.11554 -1.91547 D6 1.11949 0.00010 0.05231 0.05155 0.10385 1.22334 D7 -3.12691 0.00009 -0.00479 -0.00555 -0.01029 -3.13720 D8 -0.01880 0.00001 -0.01195 -0.00905 -0.02097 -0.03977 D9 0.00738 0.00019 -0.00032 -0.00039 -0.00073 0.00665 D10 3.11549 0.00012 -0.00748 -0.00389 -0.01141 3.10409 D11 3.12940 -0.00001 0.00489 0.00564 0.01057 3.13996 D12 -0.01264 0.00005 0.00357 0.00628 0.00987 -0.00276 D13 -0.00448 -0.00012 0.00020 0.00024 0.00044 -0.00404 D14 3.13667 -0.00006 -0.00112 0.00088 -0.00025 3.13642 D15 -0.00738 -0.00019 0.00032 0.00039 0.00073 -0.00665 D16 3.12691 -0.00009 0.00479 0.00555 0.01029 3.13720 D17 -3.11549 -0.00012 0.00748 0.00389 0.01141 -3.10409 D18 0.01880 -0.00001 0.01195 0.00905 0.02097 0.03977 D19 -1.55148 0.00004 0.00412 0.00202 0.00614 -1.54533 D20 0.55949 0.00000 0.00331 0.00075 0.00405 0.56355 D21 2.62074 0.00009 0.00494 0.00329 0.00823 2.62897 D22 1.55148 -0.00004 -0.00412 -0.00202 -0.00614 1.54533 D23 -2.62074 -0.00009 -0.00494 -0.00329 -0.00823 -2.62897 D24 -0.55949 -0.00000 -0.00331 -0.00075 -0.00405 -0.56355 D25 0.00448 0.00012 -0.00020 -0.00024 -0.00044 0.00404 D26 -3.13667 0.00006 0.00112 -0.00088 0.00025 -3.13642 D27 -3.12940 0.00001 -0.00489 -0.00564 -0.01057 -3.13996 D28 0.01264 -0.00005 -0.00357 -0.00628 -0.00987 0.00276 D29 -0.07559 -0.00029 -0.05773 -0.05847 -0.11620 -0.19179 D30 2.03102 -0.00022 -0.05772 -0.05781 -0.11554 1.91547 D31 -2.16558 -0.00027 -0.05538 -0.05615 -0.11154 -2.27713 D32 3.05709 -0.00017 -0.05231 -0.05222 -0.10451 2.95258 D33 -1.11949 -0.00010 -0.05231 -0.05155 -0.10385 -1.22334 D34 0.96710 -0.00015 -0.04996 -0.04989 -0.09986 0.86724 D35 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D36 -3.14114 -0.00006 0.00135 -0.00065 0.00071 -3.14043 D37 3.14114 0.00006 -0.00135 0.00065 -0.00071 3.14043 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003974 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.166738 0.001800 NO RMS Displacement 0.050380 0.001200 NO Predicted change in Energy=-9.776087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139502 0.009822 0.028110 2 6 0 -0.065265 -0.004666 1.524009 3 7 0 1.124508 0.025424 2.243917 4 6 0 0.845376 -0.004666 3.606235 5 6 0 -0.522157 -0.044925 3.737484 6 6 0 -1.090032 -0.044925 2.439009 7 1 0 -2.139781 -0.070490 2.189254 8 1 0 -1.051435 -0.070490 4.677811 9 6 0 1.893333 0.009822 4.676288 10 1 0 2.897038 -0.145817 4.279493 11 1 0 1.904307 0.958086 5.222360 12 1 0 1.713237 -0.785059 5.403611 13 6 0 2.469948 0.027533 1.655501 14 1 0 2.850854 -0.991505 1.488916 15 1 0 2.462383 0.552322 0.700091 16 1 0 3.166317 0.552322 2.309671 17 1 0 0.833242 -0.145817 -0.439477 18 1 0 -0.795799 -0.785059 -0.333425 19 1 0 -0.533002 0.958086 -0.350669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497810 0.000000 3 N 2.551032 1.390946 0.000000 4 C 3.711223 2.272648 1.390946 0.000000 5 C 3.729461 2.260496 2.224229 1.374407 0.000000 6 C 2.592092 1.374407 2.224229 2.260496 1.417222 7 H 2.945863 2.179565 3.266155 3.305046 2.239280 8 H 4.738965 3.305046 3.266155 2.179565 1.079353 9 C 5.073261 3.711223 2.551032 1.497810 2.592092 10 H 5.226764 4.048191 2.704581 2.163912 3.463358 11 H 5.661854 4.299291 3.216997 2.158723 3.016391 12 H 5.741123 4.338593 3.314687 2.143072 2.884573 13 C 3.075378 2.538825 1.468485 2.538825 3.645901 14 H 3.475463 3.078771 2.141132 3.078771 4.162845 15 H 2.741473 2.716262 2.109723 3.372035 4.299993 16 H 4.053180 3.372035 2.109723 2.716262 4.000025 17 H 1.090456 2.163912 2.704581 4.048191 4.392526 18 H 1.092369 2.143072 3.314687 4.338593 4.146683 19 H 1.094312 2.158723 3.216997 4.299291 4.209411 6 7 8 9 10 6 C 0.000000 7 H 1.079353 0.000000 8 H 2.239280 2.716139 0.000000 9 C 3.729461 4.738965 2.945863 0.000000 10 H 4.392526 5.453835 3.969228 1.090456 0.000000 11 H 4.209411 5.158716 3.176620 1.094312 1.758724 12 H 4.146683 5.068376 2.946321 1.092369 1.753184 13 C 3.645901 4.641563 4.641563 3.075378 2.664168 14 H 4.162845 5.123005 5.123005 3.475463 2.916272 15 H 4.000025 4.877030 5.343882 4.053180 3.672662 16 H 4.299993 5.343882 4.877030 2.741473 2.107157 17 H 3.463358 3.969228 5.453835 5.226764 5.150527 18 H 2.884573 2.946321 5.068376 5.741123 5.943458 19 H 3.016391 3.176620 5.158716 5.661854 5.867041 11 12 13 14 15 11 H 0.000000 12 H 1.762928 0.000000 13 C 3.729391 3.909123 0.000000 14 H 4.316880 4.081866 1.100581 0.000000 15 H 4.574605 4.947010 1.090078 1.776670 0.000000 16 H 3.200167 3.670490 1.090078 1.776670 1.756778 17 H 5.867041 5.943458 2.664168 2.916272 2.107157 18 H 6.418401 6.261696 3.909123 4.081866 3.670490 19 H 6.082690 6.418401 3.729391 4.316880 3.200167 16 17 18 19 16 H 0.000000 17 H 3.672662 0.000000 18 H 4.947010 1.753184 0.000000 19 H 4.574605 1.758724 1.762928 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004271 0.238286 2.536631 2 6 0 0.006168 -0.293291 1.136324 3 7 0 0.011536 0.508874 0.000000 4 6 0 0.006168 -0.293291 -1.136324 5 6 0 0.006168 -1.599452 -0.708611 6 6 0 0.006168 -1.599452 0.708611 7 1 0 0.007175 -2.461546 1.358069 8 1 0 0.007175 -2.461546 -1.358069 9 6 0 0.004271 0.238286 -2.536631 10 1 0 -0.184540 1.311576 -2.575263 11 1 0 0.958518 0.058860 -3.041345 12 1 0 -0.776164 -0.242438 -3.130848 13 6 0 -0.031618 1.976725 0.000000 14 1 0 -1.062986 2.360859 0.000000 15 1 0 0.481336 2.368620 0.878389 16 1 0 0.481336 2.368620 -0.878389 17 1 0 -0.184540 1.311576 2.575263 18 1 0 -0.776164 -0.242438 3.130848 19 1 0 0.958518 0.058860 3.041345 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3106586 1.9493266 1.2558610 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.7947839887 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.13D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 0.000000 0.000000 -0.004740 Ang= -0.54 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207404034 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900926 0.000029179 -0.000016496 2 6 0.003685304 -0.000793166 0.002745555 3 7 0.007527682 0.001394280 -0.003292158 4 6 0.000485992 -0.000793166 -0.004569830 5 6 -0.000402145 -0.000054702 0.001008370 6 6 -0.001013400 -0.000054702 -0.000389295 7 1 -0.000132977 -0.000089941 0.000458616 8 1 -0.000427012 -0.000089941 -0.000213711 9 6 0.000623737 0.000029179 -0.000650301 10 1 -0.000240381 -0.000485158 0.000346302 11 1 0.000144136 0.000144727 -0.000056628 12 1 -0.000352814 0.000327781 0.000283115 13 6 -0.005070317 -0.001995981 0.002217453 14 1 -0.002424095 0.003305605 0.001060154 15 1 -0.000858656 -0.000430672 0.001549386 16 1 -0.001720556 -0.000430672 -0.000421393 17 1 -0.000417461 -0.000485158 -0.000058601 18 1 -0.000447396 0.000327781 0.000066849 19 1 0.000139431 0.000144727 -0.000067387 ------------------------------------------------------------------- Cartesian Forces: Max 0.007527682 RMS 0.001767790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010994188 RMS 0.001416097 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.63D-04 DEPred=-9.78D-05 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.4270D+00 1.1424D+00 Trust test= 1.67D+00 RLast= 3.81D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00820 0.01561 0.01598 0.02021 Eigenvalues --- 0.02159 0.02164 0.02791 0.04391 0.06892 Eigenvalues --- 0.07037 0.07068 0.07230 0.07306 0.10692 Eigenvalues --- 0.10711 0.12580 0.15921 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16175 Eigenvalues --- 0.16193 0.16434 0.22821 0.24287 0.24960 Eigenvalues --- 0.25000 0.29190 0.32678 0.32809 0.34262 Eigenvalues --- 0.34420 0.34429 0.34429 0.34469 0.34579 Eigenvalues --- 0.34715 0.34813 0.35031 0.36077 0.36151 Eigenvalues --- 0.39358 0.42967 0.43998 0.49574 0.52418 Eigenvalues --- 65.78129 RFO step: Lambda=-4.34124082D-04 EMin= 5.52065070D-07 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09286393 RMS(Int)= 0.03033869 Iteration 2 RMS(Cart)= 0.03954604 RMS(Int)= 0.00135780 Iteration 3 RMS(Cart)= 0.00143572 RMS(Int)= 0.00010811 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00010811 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010811 ClnCor: largest displacement from symmetrization is 4.61D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83045 0.00007 0.00000 -0.00343 -0.00343 2.82702 R2 2.06066 -0.00028 0.00000 0.00223 0.00223 2.06289 R3 2.06428 0.00001 0.00000 -0.00366 -0.00366 2.06062 R4 2.06795 0.00010 0.00000 0.00254 0.00254 2.07049 R5 2.62851 -0.00314 0.00000 0.02045 0.02047 2.64898 R6 2.59725 0.00069 0.00000 -0.00840 -0.00841 2.58885 R7 2.62851 -0.00314 0.00000 0.02045 0.02047 2.64898 R8 2.77503 -0.01099 0.00000 0.04822 0.04822 2.82325 R9 2.59725 0.00069 0.00000 -0.00840 -0.00841 2.58885 R10 2.83045 0.00007 0.00000 -0.00343 -0.00343 2.82702 R11 2.67816 -0.00071 0.00000 0.00392 0.00390 2.68206 R12 2.03968 0.00003 0.00000 0.00038 0.00038 2.04006 R13 2.03968 0.00003 0.00000 0.00038 0.00038 2.04006 R14 2.06066 -0.00028 0.00000 0.00223 0.00223 2.06289 R15 2.06795 0.00010 0.00000 0.00254 0.00254 2.07049 R16 2.06428 0.00001 0.00000 -0.00366 -0.00366 2.06062 R17 2.07980 -0.00406 0.00000 0.02402 0.02402 2.10381 R18 2.05995 -0.00156 0.00000 0.00783 0.00783 2.06778 R19 2.05995 -0.00156 0.00000 0.00783 0.00783 2.06778 A1 1.96347 0.00037 0.00000 -0.01263 -0.01267 1.95080 A2 1.93187 -0.00020 0.00000 -0.00867 -0.00872 1.92315 A3 1.95185 -0.00000 0.00000 0.01503 0.01506 1.96691 A4 1.86520 -0.00007 0.00000 0.00170 0.00159 1.86679 A5 1.87133 0.00000 0.00000 -0.00026 -0.00021 1.87111 A6 1.87544 -0.00012 0.00000 0.00525 0.00525 1.88069 A7 2.16409 -0.00041 0.00000 -0.01125 -0.01142 2.15267 A8 2.25006 -0.00060 0.00000 0.01982 0.01962 2.26968 A9 1.86903 0.00101 0.00000 -0.00863 -0.00867 1.86036 A10 1.91218 -0.00004 0.00000 0.00196 0.00195 1.91413 A11 2.18504 0.00002 0.00000 -0.00157 -0.00175 2.18329 A12 2.18504 0.00002 0.00000 -0.00157 -0.00175 2.18329 A13 1.86903 0.00101 0.00000 -0.00863 -0.00867 1.86036 A14 2.16409 -0.00041 0.00000 -0.01125 -0.01142 2.15267 A15 2.25006 -0.00060 0.00000 0.01982 0.01962 2.26968 A16 1.88725 -0.00099 0.00000 0.00764 0.00768 1.89493 A17 2.17950 0.00099 0.00000 -0.01147 -0.01149 2.16800 A18 2.21644 0.00001 0.00000 0.00383 0.00381 2.22025 A19 1.88725 -0.00099 0.00000 0.00764 0.00768 1.89493 A20 2.17950 0.00099 0.00000 -0.01147 -0.01149 2.16800 A21 2.21644 0.00001 0.00000 0.00383 0.00381 2.22025 A22 1.96347 0.00037 0.00000 -0.01263 -0.01267 1.95080 A23 1.95185 -0.00000 0.00000 0.01503 0.01506 1.96691 A24 1.93187 -0.00020 0.00000 -0.00867 -0.00872 1.92315 A25 1.87133 0.00000 0.00000 -0.00026 -0.00021 1.87111 A26 1.86520 -0.00007 0.00000 0.00170 0.00159 1.86679 A27 1.87544 -0.00012 0.00000 0.00525 0.00525 1.88069 A28 1.95672 -0.00126 0.00000 0.00617 0.00616 1.96288 A29 1.92360 -0.00087 0.00000 0.00667 0.00663 1.93023 A30 1.92360 -0.00087 0.00000 0.00667 0.00663 1.93023 A31 1.89177 0.00117 0.00000 -0.01174 -0.01174 1.88003 A32 1.89177 0.00117 0.00000 -0.01174 -0.01174 1.88003 A33 1.87406 0.00080 0.00000 0.00333 0.00327 1.87733 D1 0.19179 0.00058 0.00000 0.29944 0.29941 0.49121 D2 -2.95258 0.00040 0.00000 0.26482 0.26473 -2.68785 D3 2.27713 0.00060 0.00000 0.28719 0.28727 2.56440 D4 -0.86724 0.00043 0.00000 0.25258 0.25259 -0.61466 D5 -1.91547 0.00031 0.00000 0.29795 0.29799 -1.61748 D6 1.22334 0.00014 0.00000 0.26333 0.26331 1.48665 D7 -3.13720 0.00018 0.00000 -0.02531 -0.02495 3.12104 D8 -0.03977 0.00015 0.00000 -0.05352 -0.05326 -0.09302 D9 0.00665 0.00033 0.00000 0.00283 0.00271 0.00937 D10 3.10409 0.00029 0.00000 -0.02538 -0.02560 3.07849 D11 3.13996 -0.00005 0.00000 0.02832 0.02859 -3.11463 D12 -0.00276 0.00008 0.00000 0.02784 0.02801 0.02524 D13 -0.00404 -0.00020 0.00000 -0.00172 -0.00165 -0.00569 D14 3.13642 -0.00007 0.00000 -0.00220 -0.00224 3.13418 D15 -0.00665 -0.00033 0.00000 -0.00283 -0.00271 -0.00937 D16 3.13720 -0.00018 0.00000 0.02531 0.02495 -3.12104 D17 -3.10409 -0.00029 0.00000 0.02538 0.02560 -3.07849 D18 0.03977 -0.00015 0.00000 0.05352 0.05326 0.09302 D19 -1.54533 0.00002 0.00000 0.01622 0.01625 -1.52909 D20 0.56355 0.00006 0.00000 0.01006 0.01007 0.57361 D21 2.62897 -0.00002 0.00000 0.02239 0.02243 2.65140 D22 1.54533 -0.00002 0.00000 -0.01622 -0.01625 1.52909 D23 -2.62897 0.00002 0.00000 -0.02239 -0.02243 -2.65140 D24 -0.56355 -0.00006 0.00000 -0.01006 -0.01007 -0.57361 D25 0.00404 0.00020 0.00000 0.00172 0.00165 0.00569 D26 -3.13642 0.00007 0.00000 0.00220 0.00224 -3.13418 D27 -3.13996 0.00005 0.00000 -0.02832 -0.02859 3.11463 D28 0.00276 -0.00008 0.00000 -0.02784 -0.02801 -0.02524 D29 -0.19179 -0.00058 0.00000 -0.29944 -0.29941 -0.49121 D30 1.91547 -0.00031 0.00000 -0.29795 -0.29799 1.61748 D31 -2.27713 -0.00060 0.00000 -0.28719 -0.28727 -2.56440 D32 2.95258 -0.00040 0.00000 -0.26482 -0.26473 2.68785 D33 -1.22334 -0.00014 0.00000 -0.26333 -0.26331 -1.48665 D34 0.86724 -0.00043 0.00000 -0.25258 -0.25259 0.61466 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14043 -0.00013 0.00000 0.00050 0.00062 -3.13981 D37 3.14043 0.00013 0.00000 -0.00050 -0.00062 3.13981 D38 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010994 0.000450 NO RMS Force 0.001416 0.000300 NO Maximum Displacement 0.450923 0.001800 NO RMS Displacement 0.128812 0.001200 NO Predicted change in Energy=-4.228988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144132 0.037460 0.028923 2 6 0 -0.084911 -0.033085 1.522082 3 7 0 1.111450 0.033122 2.249627 4 6 0 0.833454 -0.033085 3.621969 5 6 0 -0.528050 -0.127325 3.741188 6 6 0 -1.096752 -0.127325 2.440822 7 1 0 -2.144108 -0.188184 2.186309 8 1 0 -1.052210 -0.188184 4.682987 9 6 0 1.889592 0.037460 4.679135 10 1 0 2.848325 -0.340991 4.319584 11 1 0 2.058796 1.057974 5.040216 12 1 0 1.606538 -0.575581 5.535349 13 6 0 2.479914 0.067220 1.651143 14 1 0 2.891090 -0.951609 1.471319 15 1 0 2.467865 0.595365 0.692895 16 1 0 3.175322 0.595365 2.310530 17 1 0 0.770735 -0.340991 -0.430927 18 1 0 -0.964964 -0.575581 -0.344517 19 1 0 -0.294384 1.057974 -0.340446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495996 0.000000 3 N 2.551084 1.401780 0.000000 4 C 3.724329 2.291925 1.401780 0.000000 5 C 3.735700 2.264881 2.222264 1.369959 0.000000 6 C 2.598441 1.369959 2.222264 2.264881 1.419286 7 H 2.950446 2.169227 3.263686 3.309237 2.243433 8 H 4.747192 3.309237 3.263686 2.169227 1.079553 9 C 5.075480 3.724329 2.551084 1.495996 2.598441 10 H 5.244787 4.065059 2.727896 2.154340 3.432216 11 H 5.568428 4.261826 3.120124 2.168709 3.127967 12 H 5.810455 4.388806 3.378106 2.133773 2.824255 13 C 3.085142 2.570028 1.494001 2.570028 3.667967 14 H 3.503046 3.114939 2.177745 3.114939 4.185960 15 H 2.752207 2.756659 2.139951 3.412583 4.334729 16 H 4.066419 3.412583 2.139951 2.756659 4.035347 17 H 1.091636 2.154340 2.727896 4.065059 4.374818 18 H 1.090432 2.133773 3.378106 4.388806 4.133378 19 H 1.095654 2.168709 3.120124 4.261826 4.256673 6 7 8 9 10 6 C 0.000000 7 H 1.079553 0.000000 8 H 2.243433 2.725004 0.000000 9 C 3.735700 4.747192 2.950446 0.000000 10 H 4.374818 5.431261 3.920406 1.091636 0.000000 11 H 4.256673 5.230879 3.370294 1.095654 1.760616 12 H 4.133378 5.043163 2.818783 1.090432 1.753611 13 C 3.667967 4.661889 4.661889 3.085142 2.724508 14 H 4.185960 5.142688 5.142688 3.503046 2.913297 15 H 4.035347 4.910655 5.378263 4.066419 3.764888 16 H 4.334729 5.378263 4.910655 2.752207 2.240533 17 H 3.432216 3.920406 5.431261 5.244787 5.184953 18 H 2.824255 2.818783 5.043163 5.810455 6.029100 19 H 3.127967 3.370294 5.230879 5.568428 5.792202 11 12 13 14 15 11 H 0.000000 12 H 1.765842 0.000000 13 C 3.555946 4.032746 0.000000 14 H 4.179493 4.278763 1.113290 0.000000 15 H 4.390961 5.055923 1.094222 1.782749 0.000000 16 H 2.985267 3.772487 1.094222 1.782749 1.765570 17 H 5.792202 6.029100 2.724508 2.913297 2.240533 18 H 6.388034 6.417589 4.032746 4.278763 3.772487 19 H 5.872731 6.388034 3.555946 4.179493 2.985267 16 17 18 19 16 H 0.000000 17 H 3.764888 0.000000 18 H 5.055923 1.753611 0.000000 19 H 4.390961 1.760616 1.765842 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027535 0.242196 2.537740 2 6 0 0.005819 -0.305973 1.145962 3 7 0 -0.000037 0.501321 0.000000 4 6 0 0.005819 -0.305973 -1.145962 5 6 0 0.027535 -1.604411 -0.709643 6 6 0 0.027535 -1.604411 0.709643 7 1 0 0.043449 -2.464036 1.362502 8 1 0 0.043449 -2.464036 -1.362502 9 6 0 0.027535 0.242196 -2.537740 10 1 0 -0.440648 1.226817 -2.592476 11 1 0 1.043055 0.343564 -2.936366 12 1 0 -0.529302 -0.412526 -3.208795 13 6 0 -0.099359 1.992017 0.000000 14 1 0 -1.154171 2.348088 0.000000 15 1 0 0.393401 2.410585 0.882785 16 1 0 0.393401 2.410585 -0.882785 17 1 0 -0.440648 1.226817 2.592476 18 1 0 -0.529302 -0.412526 3.208795 19 1 0 1.043055 0.343564 2.936366 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2717314 1.9437934 1.2484916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.5892413217 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.12D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999814 0.000000 -0.000000 -0.019273 Ang= -2.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207579538 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0051 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002253297 -0.001102380 0.000676300 2 6 0.013458317 0.001084861 0.007925456 3 7 0.015592677 0.001611781 -0.006819304 4 6 0.003317437 0.001084861 -0.015262168 5 6 -0.002607064 -0.000729261 0.003742656 6 6 -0.004517922 -0.000729261 -0.000626614 7 1 -0.000364443 -0.000148834 0.001410080 8 1 -0.001282758 -0.000148834 -0.000689693 9 6 0.001033162 -0.001102380 -0.002113601 10 1 0.000096331 -0.000710468 0.000895647 11 1 -0.000344565 0.000041324 -0.000491352 12 1 -0.000820902 0.000645495 0.000744654 13 6 -0.009946004 -0.006902126 0.004349787 14 1 -0.006932223 0.009188718 0.003031740 15 1 -0.002529048 -0.001029923 0.004249174 16 1 -0.004836864 -0.001029923 -0.001027764 17 1 -0.000592225 -0.000710468 -0.000678772 18 1 -0.001104056 0.000645495 0.000097208 19 1 0.000126853 0.000041324 0.000586566 ------------------------------------------------------------------- Cartesian Forces: Max 0.015592677 RMS 0.004603120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026449231 RMS 0.003783840 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.76D-04 DEPred=-4.23D-04 R= 4.15D-01 Trust test= 4.15D-01 RLast= 9.74D-01 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00032 0.00432 0.00820 0.01561 0.01910 Eigenvalues --- 0.02018 0.02162 0.02291 0.04049 0.06849 Eigenvalues --- 0.06892 0.07016 0.07227 0.07296 0.07592 Eigenvalues --- 0.10662 0.11420 0.15751 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16109 Eigenvalues --- 0.16226 0.16406 0.19165 0.22811 0.24889 Eigenvalues --- 0.24981 0.29153 0.30408 0.32809 0.34085 Eigenvalues --- 0.34409 0.34429 0.34429 0.34469 0.34521 Eigenvalues --- 0.34813 0.34870 0.34914 0.36077 0.36144 Eigenvalues --- 0.38588 0.41996 0.44074 0.49574 0.51602 Eigenvalues --- 58.41942 RFO step: Lambda=-6.69685868D-05 EMin= 3.18094246D-04 Quartic linear search produced a step of -0.23760. Iteration 1 RMS(Cart)= 0.05063337 RMS(Int)= 0.00186005 Iteration 2 RMS(Cart)= 0.00201536 RMS(Int)= 0.00004014 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00004007 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004007 ClnCor: largest displacement from symmetrization is 4.04D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82702 -0.00076 0.00081 -0.00083 -0.00002 2.82701 R2 2.06289 0.00004 -0.00053 -0.00056 -0.00109 2.06180 R3 2.06062 0.00043 0.00087 -0.00016 0.00071 2.06133 R4 2.07049 -0.00018 -0.00060 -0.00014 -0.00074 2.06975 R5 2.64898 -0.01081 -0.00486 0.01470 0.00980 2.65878 R6 2.58885 0.00344 0.00200 -0.00910 -0.00709 2.58175 R7 2.64898 -0.01081 -0.00486 0.01470 0.00980 2.65878 R8 2.82325 -0.02645 -0.01146 -0.03758 -0.04903 2.77422 R9 2.58885 0.00344 0.00200 -0.00910 -0.00709 2.58175 R10 2.82702 -0.00076 0.00081 -0.00083 -0.00002 2.82701 R11 2.68206 -0.00235 -0.00093 0.00393 0.00305 2.68511 R12 2.04006 0.00003 -0.00009 0.00024 0.00015 2.04021 R13 2.04006 0.00003 -0.00009 0.00024 0.00015 2.04021 R14 2.06289 0.00004 -0.00053 -0.00056 -0.00109 2.06180 R15 2.07049 -0.00018 -0.00060 -0.00014 -0.00074 2.06975 R16 2.06062 0.00043 0.00087 -0.00016 0.00071 2.06133 R17 2.10381 -0.01146 -0.00571 0.00428 -0.00143 2.10238 R18 2.06778 -0.00419 -0.00186 0.00027 -0.00159 2.06619 R19 2.06778 -0.00419 -0.00186 0.00027 -0.00159 2.06619 A1 1.95080 0.00148 0.00301 -0.00312 -0.00011 1.95069 A2 1.92315 -0.00045 0.00207 0.00329 0.00538 1.92853 A3 1.96691 -0.00106 -0.00358 -0.00029 -0.00387 1.96303 A4 1.86679 -0.00014 -0.00038 0.00072 0.00036 1.86716 A5 1.87111 0.00019 0.00005 -0.00060 -0.00056 1.87055 A6 1.88069 0.00000 -0.00125 0.00004 -0.00120 1.87949 A7 2.15267 -0.00147 0.00271 -0.01153 -0.00874 2.14392 A8 2.26968 -0.00217 -0.00466 0.01297 0.00837 2.27806 A9 1.86036 0.00364 0.00206 -0.00205 -0.00013 1.86024 A10 1.91413 -0.00009 -0.00046 -0.00419 -0.00480 1.90934 A11 2.18329 0.00005 0.00042 0.00187 0.00240 2.18569 A12 2.18329 0.00005 0.00042 0.00187 0.00240 2.18569 A13 1.86036 0.00364 0.00206 -0.00205 -0.00013 1.86024 A14 2.15267 -0.00147 0.00271 -0.01153 -0.00874 2.14392 A15 2.26968 -0.00217 -0.00466 0.01297 0.00837 2.27806 A16 1.89493 -0.00360 -0.00183 0.00397 0.00207 1.89700 A17 2.16800 0.00329 0.00273 -0.00224 0.00052 2.16852 A18 2.22025 0.00031 -0.00091 -0.00172 -0.00261 2.21764 A19 1.89493 -0.00360 -0.00183 0.00397 0.00207 1.89700 A20 2.16800 0.00329 0.00273 -0.00224 0.00052 2.16852 A21 2.22025 0.00031 -0.00091 -0.00172 -0.00261 2.21764 A22 1.95080 0.00148 0.00301 -0.00312 -0.00011 1.95069 A23 1.96691 -0.00106 -0.00358 -0.00029 -0.00387 1.96303 A24 1.92315 -0.00045 0.00207 0.00329 0.00538 1.92853 A25 1.87111 0.00019 0.00005 -0.00060 -0.00056 1.87055 A26 1.86679 -0.00014 -0.00038 0.00072 0.00036 1.86716 A27 1.88069 0.00000 -0.00125 0.00004 -0.00120 1.87949 A28 1.96288 -0.00321 -0.00146 0.00306 0.00160 1.96448 A29 1.93023 -0.00265 -0.00158 0.00898 0.00739 1.93761 A30 1.93023 -0.00265 -0.00158 0.00898 0.00739 1.93761 A31 1.88003 0.00335 0.00279 -0.01104 -0.00825 1.87178 A32 1.88003 0.00335 0.00279 -0.01104 -0.00825 1.87178 A33 1.87733 0.00231 -0.00078 -0.00002 -0.00083 1.87650 D1 0.49121 0.00075 -0.07114 -0.02737 -0.09850 0.39270 D2 -2.68785 0.00073 -0.06290 -0.05203 -0.11491 -2.80276 D3 2.56440 0.00122 -0.06826 -0.02630 -0.09456 2.46984 D4 -0.61466 0.00120 -0.06001 -0.05095 -0.11097 -0.72562 D5 -1.61748 0.00019 -0.07080 -0.02413 -0.09494 -1.71242 D6 1.48665 0.00017 -0.06256 -0.04878 -0.11135 1.37530 D7 3.12104 0.00040 0.00593 0.01244 0.01833 3.13936 D8 -0.09302 0.00039 0.01265 0.00582 0.01846 -0.07456 D9 0.00937 0.00051 -0.00064 0.03179 0.03112 0.04049 D10 3.07849 0.00050 0.00608 0.02517 0.03125 3.10975 D11 -3.11463 -0.00021 -0.00679 0.00238 -0.00444 -3.11907 D12 0.02524 -0.00000 -0.00665 0.01030 0.00365 0.02890 D13 -0.00569 -0.00030 0.00039 -0.01934 -0.01900 -0.02469 D14 3.13418 -0.00009 0.00053 -0.01142 -0.01091 3.12327 D15 -0.00937 -0.00051 0.00064 -0.03179 -0.03112 -0.04049 D16 -3.12104 -0.00040 -0.00593 -0.01244 -0.01833 -3.13936 D17 -3.07849 -0.00050 -0.00608 -0.02517 -0.03125 -3.10975 D18 0.09302 -0.00039 -0.01265 -0.00582 -0.01846 0.07456 D19 -1.52909 0.00001 -0.00386 0.00393 0.00006 -1.52902 D20 0.57361 0.00026 -0.00239 -0.00180 -0.00421 0.56940 D21 2.65140 -0.00024 -0.00533 0.00965 0.00434 2.65574 D22 1.52909 -0.00001 0.00386 -0.00393 -0.00006 1.52902 D23 -2.65140 0.00024 0.00533 -0.00965 -0.00434 -2.65574 D24 -0.57361 -0.00026 0.00239 0.00180 0.00421 -0.56940 D25 0.00569 0.00030 -0.00039 0.01934 0.01900 0.02469 D26 -3.13418 0.00009 -0.00053 0.01142 0.01091 -3.12327 D27 3.11463 0.00021 0.00679 -0.00238 0.00444 3.11907 D28 -0.02524 0.00000 0.00665 -0.01030 -0.00365 -0.02890 D29 -0.49121 -0.00075 0.07114 0.02737 0.09850 -0.39270 D30 1.61748 -0.00019 0.07080 0.02413 0.09494 1.71242 D31 -2.56440 -0.00122 0.06826 0.02630 0.09456 -2.46984 D32 2.68785 -0.00073 0.06290 0.05203 0.11491 2.80276 D33 -1.48665 -0.00017 0.06256 0.04878 0.11135 -1.37530 D34 0.61466 -0.00120 0.06001 0.05095 0.11097 0.72562 D35 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 -3.13981 -0.00022 -0.00015 -0.00822 -0.00839 3.13499 D37 3.13981 0.00022 0.00015 0.00822 0.00839 -3.13499 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.026449 0.000450 NO RMS Force 0.003784 0.000300 NO Maximum Displacement 0.174450 0.001800 NO RMS Displacement 0.050637 0.001200 NO Predicted change in Energy=-1.062681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136427 0.015713 0.026725 2 6 0 -0.088483 -0.033263 1.521141 3 7 0 1.113985 0.034145 2.248519 4 6 0 0.831719 -0.033263 3.625230 5 6 0 -0.528382 -0.087653 3.742213 6 6 0 -1.097730 -0.087653 2.440369 7 1 0 -2.146864 -0.129541 2.189029 8 1 0 -1.056078 -0.129541 4.683164 9 6 0 1.896437 0.015713 4.674970 10 1 0 2.868217 -0.284253 4.279905 11 1 0 2.016390 1.016603 5.103257 12 1 0 1.659648 -0.667896 5.491347 13 6 0 2.458646 0.069280 1.660444 14 1 0 2.872068 -0.947638 1.479638 15 1 0 2.453207 0.592397 0.700341 16 1 0 3.159903 0.592397 2.316238 17 1 0 0.813374 -0.284253 -0.418595 18 1 0 -0.896600 -0.667896 -0.353640 19 1 0 -0.369460 1.016603 -0.352108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495987 0.000000 3 N 2.549556 1.406965 0.000000 4 C 3.726787 2.296510 1.406965 0.000000 5 C 3.737534 2.264868 2.223359 1.366206 0.000000 6 C 2.600090 1.366206 2.223359 2.264868 1.420899 7 H 2.956097 2.166166 3.265496 3.308156 2.243573 8 H 4.748609 3.308156 3.265496 2.166166 1.079633 9 C 5.073334 3.726787 2.549556 1.495987 2.600090 10 H 5.216072 4.051647 2.702820 2.153815 3.444509 11 H 5.604247 4.285354 3.151046 2.165693 3.089933 12 H 5.792694 4.384205 3.362521 2.137901 2.860704 13 C 3.066971 2.552996 1.468053 2.552996 3.644273 14 H 3.477075 3.098817 2.155443 3.098817 4.173953 15 H 2.737248 2.743237 2.121795 3.402300 4.313388 16 H 4.054655 3.402300 2.121795 2.743237 4.012395 17 H 1.091060 2.153815 2.702820 4.051647 4.376217 18 H 1.090808 2.137901 3.362521 4.384205 4.153105 19 H 1.095262 2.165693 3.151046 4.285354 4.243595 6 7 8 9 10 6 C 0.000000 7 H 1.079633 0.000000 8 H 2.243573 2.722228 0.000000 9 C 3.737534 4.748609 2.956097 0.000000 10 H 4.376217 5.435690 3.947992 1.091060 0.000000 11 H 4.243595 5.209516 3.306083 1.095262 1.759473 12 H 4.153105 5.068004 2.884121 1.090808 1.753685 13 C 3.644273 4.640006 4.640006 3.066971 2.674754 14 H 4.173953 5.134413 5.134413 3.477075 2.877775 15 H 4.012395 4.888561 5.357159 4.054655 3.708642 16 H 4.313388 5.357159 4.888561 2.737248 2.170158 17 H 3.444509 3.947992 5.435690 5.216072 5.128185 18 H 2.860704 2.884121 5.068004 5.792694 5.982539 19 H 3.089933 3.306083 5.209516 5.604247 5.799165 11 12 13 14 15 11 H 0.000000 12 H 1.765054 0.000000 13 C 3.598051 3.982166 0.000000 14 H 4.209637 4.200241 1.112534 0.000000 15 H 4.444820 5.017151 1.093379 1.776079 0.000000 16 H 3.042211 3.731008 1.093379 1.776079 1.763673 17 H 5.799165 5.982539 2.674754 2.877775 2.170158 18 H 6.410989 6.379520 3.982166 4.200241 3.731008 19 H 5.954266 6.410989 3.598051 4.209637 3.042211 16 17 18 19 16 H 0.000000 17 H 3.708642 0.000000 18 H 5.017151 1.753685 0.000000 19 H 4.444820 1.759473 1.765054 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002192 0.248805 2.536667 2 6 0 0.002192 -0.308232 1.148255 3 7 0 -0.001901 0.504814 0.000000 4 6 0 0.002192 -0.308232 -1.148255 5 6 0 0.061697 -1.601021 -0.710449 6 6 0 0.061697 -1.601021 0.710449 7 1 0 0.095629 -2.461888 1.361114 8 1 0 0.095629 -2.461888 -1.361114 9 6 0 0.002192 0.248805 -2.536667 10 1 0 -0.388813 1.267026 -2.564092 11 1 0 1.004632 0.275334 -2.977133 12 1 0 -0.630934 -0.353260 -3.189760 13 6 0 -0.095939 1.969853 0.000000 14 1 0 -1.148592 2.329926 0.000000 15 1 0 0.391766 2.394101 0.881837 16 1 0 0.391766 2.394101 -0.881837 17 1 0 -0.388813 1.267026 2.564092 18 1 0 -0.630934 -0.353260 3.189760 19 1 0 1.004632 0.275334 2.977133 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3007655 1.9447091 1.2525805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.2064347837 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.09D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002800 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207256231 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138382 -0.000467348 0.000353543 2 6 0.018618399 0.004188259 0.007899791 3 7 0.001748036 -0.001685777 -0.000764486 4 6 0.006839388 0.004188259 -0.019033503 5 6 -0.005397481 -0.001872242 0.003901295 6 6 -0.006528775 -0.001872242 0.001314536 7 1 -0.000353835 -0.000300011 0.001452102 8 1 -0.001306411 -0.000300011 -0.000726010 9 6 0.000513245 -0.000467348 -0.001075865 10 1 -0.000108524 -0.000835872 0.000965376 11 1 -0.000258381 0.000064456 -0.000277335 12 1 -0.000759309 0.000415329 0.000744928 13 6 0.000048650 -0.008501334 -0.000021277 14 1 -0.005767996 0.008127927 0.002522576 15 1 -0.002253921 -0.000162980 0.003846939 16 1 -0.004354747 -0.000162980 -0.000956703 17 1 -0.000782497 -0.000835872 -0.000575696 18 1 -0.001062443 0.000415329 0.000051797 19 1 0.000028221 0.000064456 0.000377994 ------------------------------------------------------------------- Cartesian Forces: Max 0.019033503 RMS 0.004563936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013468310 RMS 0.003097603 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 3.23D-04 DEPred=-1.06D-04 R=-3.04D+00 Trust test=-3.04D+00 RLast= 3.76D-01 DXMaxT set to 5.71D-01 ITU= -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.00820 0.01422 0.01563 0.02019 Eigenvalues --- 0.02098 0.02162 0.02890 0.04248 0.06780 Eigenvalues --- 0.06892 0.07041 0.07185 0.07262 0.10488 Eigenvalues --- 0.10645 0.12470 0.14680 0.15956 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16098 Eigenvalues --- 0.16265 0.16414 0.21036 0.22805 0.24881 Eigenvalues --- 0.24964 0.28873 0.30145 0.32689 0.32809 Eigenvalues --- 0.34356 0.34429 0.34429 0.34467 0.34469 Eigenvalues --- 0.34671 0.34813 0.35019 0.36077 0.36127 Eigenvalues --- 0.38679 0.42544 0.44083 0.49566 0.52129 Eigenvalues --- 46.12666 RFO step: Lambda=-3.19895795D-04 EMin= 5.34591135D-04 Quartic linear search produced a step of -0.83571. Iteration 1 RMS(Cart)= 0.02848130 RMS(Int)= 0.00059964 Iteration 2 RMS(Cart)= 0.00062335 RMS(Int)= 0.00012056 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00012056 ClnCor: largest displacement from symmetrization is 3.92D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82701 -0.00021 0.00001 -0.00423 -0.00422 2.82279 R2 2.06180 -0.00022 0.00091 0.00369 0.00460 2.06640 R3 2.06133 0.00046 -0.00059 0.00400 0.00341 2.06474 R4 2.06975 -0.00008 0.00062 -0.00365 -0.00303 2.06671 R5 2.65878 -0.01208 -0.00819 -0.01695 -0.02516 2.63362 R6 2.58175 0.00583 0.00593 0.00705 0.01299 2.59474 R7 2.65878 -0.01208 -0.00819 -0.01695 -0.02516 2.63362 R8 2.77422 -0.01347 0.04098 -0.01264 0.02834 2.80256 R9 2.58175 0.00583 0.00593 0.00705 0.01299 2.59474 R10 2.82701 -0.00021 0.00001 -0.00423 -0.00422 2.82279 R11 2.68511 -0.00374 -0.00255 -0.00000 -0.00253 2.68258 R12 2.04021 0.00002 -0.00013 -0.00037 -0.00050 2.03971 R13 2.04021 0.00002 -0.00013 -0.00037 -0.00050 2.03971 R14 2.06180 -0.00022 0.00091 0.00369 0.00460 2.06640 R15 2.06975 -0.00008 0.00062 -0.00365 -0.00303 2.06671 R16 2.06133 0.00046 -0.00059 0.00400 0.00341 2.06474 R17 2.10238 -0.00998 0.00119 -0.01498 -0.01378 2.08860 R18 2.06619 -0.00344 0.00133 -0.00438 -0.00305 2.06314 R19 2.06619 -0.00344 0.00133 -0.00438 -0.00305 2.06314 A1 1.95069 0.00141 0.00009 0.01129 0.01137 1.96206 A2 1.92853 -0.00054 -0.00450 0.00703 0.00247 1.93100 A3 1.96303 -0.00072 0.00324 -0.02158 -0.01834 1.94469 A4 1.86716 -0.00026 -0.00030 0.00431 0.00395 1.87110 A5 1.87055 0.00017 0.00047 0.00015 0.00066 1.87122 A6 1.87949 -0.00007 0.00100 -0.00058 0.00038 1.87987 A7 2.14392 0.00022 0.00731 0.00039 0.00737 2.15130 A8 2.27806 -0.00423 -0.00700 -0.00597 -0.01329 2.26476 A9 1.86024 0.00403 0.00011 0.00712 0.00688 1.86712 A10 1.90934 0.00002 0.00401 -0.00013 0.00385 1.91318 A11 2.18569 0.00000 -0.00201 0.00020 -0.00180 2.18389 A12 2.18569 0.00000 -0.00201 0.00020 -0.00180 2.18389 A13 1.86024 0.00403 0.00011 0.00712 0.00688 1.86712 A14 2.14392 0.00022 0.00731 0.00039 0.00737 2.15130 A15 2.27806 -0.00423 -0.00700 -0.00597 -0.01329 2.26476 A16 1.89700 -0.00402 -0.00173 -0.00662 -0.00833 1.88867 A17 2.16852 0.00354 -0.00043 0.00775 0.00728 2.17580 A18 2.21764 0.00048 0.00218 -0.00109 0.00105 2.21869 A19 1.89700 -0.00402 -0.00173 -0.00662 -0.00833 1.88867 A20 2.16852 0.00354 -0.00043 0.00775 0.00728 2.17580 A21 2.21764 0.00048 0.00218 -0.00109 0.00105 2.21869 A22 1.95069 0.00141 0.00009 0.01129 0.01137 1.96206 A23 1.96303 -0.00072 0.00324 -0.02158 -0.01834 1.94469 A24 1.92853 -0.00054 -0.00450 0.00703 0.00247 1.93100 A25 1.87055 0.00017 0.00047 0.00015 0.00066 1.87122 A26 1.86716 -0.00026 -0.00030 0.00431 0.00395 1.87110 A27 1.87949 -0.00007 0.00100 -0.00058 0.00038 1.87987 A28 1.96448 -0.00191 -0.00134 -0.00667 -0.00804 1.95644 A29 1.93761 -0.00269 -0.00617 -0.00903 -0.01529 1.92232 A30 1.93761 -0.00269 -0.00617 -0.00903 -0.01529 1.92232 A31 1.87178 0.00304 0.00689 0.01052 0.01738 1.88917 A32 1.87178 0.00304 0.00689 0.01052 0.01738 1.88917 A33 1.87650 0.00171 0.00070 0.00541 0.00596 1.88245 D1 0.39270 0.00055 0.08232 -0.15579 -0.07346 0.31925 D2 -2.80276 0.00113 0.09603 -0.11247 -0.01654 -2.81930 D3 2.46984 0.00078 0.07903 -0.13838 -0.05929 2.41055 D4 -0.72562 0.00136 0.09274 -0.09506 -0.00237 -0.72799 D5 -1.71242 -0.00017 0.07934 -0.14879 -0.06935 -1.78177 D6 1.37530 0.00041 0.09305 -0.10547 -0.01244 1.36287 D7 3.13936 -0.00036 -0.01532 0.01560 0.00056 3.13992 D8 -0.07456 0.00006 -0.01543 0.01947 0.00429 -0.07028 D9 0.04049 -0.00062 -0.02601 -0.01843 -0.04461 -0.00412 D10 3.10975 -0.00020 -0.02612 -0.01456 -0.04088 3.06887 D11 -3.11907 -0.00005 0.00371 -0.02659 -0.02269 3.14143 D12 0.02890 -0.00001 -0.00305 -0.03201 -0.03497 -0.00607 D13 -0.02469 0.00041 0.01588 0.01129 0.02719 0.00250 D14 3.12327 0.00044 0.00912 0.00587 0.01492 3.13819 D15 -0.04049 0.00062 0.02601 0.01843 0.04461 0.00412 D16 -3.13936 0.00036 0.01532 -0.01560 -0.00056 -3.13992 D17 -3.10975 0.00020 0.02612 0.01456 0.04088 -3.06887 D18 0.07456 -0.00006 0.01543 -0.01947 -0.00429 0.07028 D19 -1.52902 -0.00024 -0.00005 -0.00223 -0.00226 -1.53128 D20 0.56940 0.00046 0.00352 0.00032 0.00382 0.57322 D21 2.65574 -0.00094 -0.00362 -0.00478 -0.00833 2.64740 D22 1.52902 0.00024 0.00005 0.00223 0.00226 1.53128 D23 -2.65574 0.00094 0.00362 0.00478 0.00833 -2.64740 D24 -0.56940 -0.00046 -0.00352 -0.00032 -0.00382 -0.57322 D25 0.02469 -0.00041 -0.01588 -0.01129 -0.02719 -0.00250 D26 -3.12327 -0.00044 -0.00912 -0.00587 -0.01492 -3.13819 D27 3.11907 0.00005 -0.00371 0.02659 0.02269 -3.14143 D28 -0.02890 0.00001 0.00305 0.03201 0.03497 0.00607 D29 -0.39270 -0.00055 -0.08232 0.15579 0.07346 -0.31925 D30 1.71242 0.00017 -0.07934 0.14879 0.06935 1.78177 D31 -2.46984 -0.00078 -0.07903 0.13838 0.05929 -2.41055 D32 2.80276 -0.00113 -0.09603 0.11247 0.01654 2.81930 D33 -1.37530 -0.00041 -0.09305 0.10547 0.01244 -1.36287 D34 0.72562 -0.00136 -0.09274 0.09506 0.00237 0.72799 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.13499 -0.00002 0.00701 0.00566 0.01269 -3.13550 D37 -3.13499 0.00002 -0.00701 -0.00566 -0.01269 3.13550 D38 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013468 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.103333 0.001800 NO RMS Displacement 0.028446 0.001200 NO Predicted change in Energy=-2.044841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132699 0.025452 0.034239 2 6 0 -0.077713 -0.008224 1.526602 3 7 0 1.113311 0.038025 2.248813 4 6 0 0.835022 -0.008224 3.613615 5 6 0 -0.529664 -0.088732 3.742044 6 6 0 -1.098477 -0.088732 2.441425 7 1 0 -2.146802 -0.136619 2.188915 8 1 0 -1.055953 -0.136619 4.683196 9 6 0 1.893451 0.025452 4.667131 10 1 0 2.881433 -0.229572 4.273965 11 1 0 1.972340 1.016636 5.122562 12 1 0 1.667908 -0.688807 5.462596 13 6 0 2.472097 0.040277 1.654562 14 1 0 2.854429 -0.983158 1.487352 15 1 0 2.462204 0.562295 0.695733 16 1 0 3.169396 0.562295 2.312761 17 1 0 0.826708 -0.229572 -0.424266 18 1 0 -0.869882 -0.688807 -0.340187 19 1 0 -0.413540 1.016636 -0.332870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493755 0.000000 3 N 2.541070 1.393652 0.000000 4 C 3.708038 2.277873 1.393652 0.000000 5 C 3.730742 2.262504 2.223774 1.373077 0.000000 6 C 2.596210 1.373077 2.223774 2.262504 1.419563 7 H 2.953897 2.176298 3.265337 3.307193 2.242685 8 H 4.742516 3.307193 3.265337 2.176298 1.079370 9 C 5.056577 3.708038 2.541070 1.493755 2.596210 10 H 5.208195 4.043951 2.701685 2.161679 3.455192 11 H 5.595057 4.264269 3.155003 2.149594 3.063934 12 H 5.763628 4.359179 3.341297 2.139072 2.854770 13 C 3.067674 2.553479 1.483050 2.553479 3.658523 14 H 3.471566 3.090226 2.157344 3.090226 4.163619 15 H 2.731171 2.732584 2.122836 3.389285 4.319158 16 H 4.047677 3.389285 2.122836 2.732584 4.018672 17 H 1.093493 2.161679 2.701685 4.043951 4.383802 18 H 1.092612 2.139072 3.341297 4.359179 4.140103 19 H 1.093657 2.149594 3.155003 4.264269 4.223772 6 7 8 9 10 6 C 0.000000 7 H 1.079370 0.000000 8 H 2.242685 2.722386 0.000000 9 C 3.730742 4.742516 2.953897 0.000000 10 H 4.383802 5.444191 3.959686 1.093493 0.000000 11 H 4.223772 5.186869 3.270107 1.093657 1.760568 12 H 4.140103 5.057065 2.886485 1.092612 1.759655 13 C 3.658523 4.653068 4.653068 3.067674 2.664891 14 H 4.163619 5.120657 5.120657 3.471566 2.886837 15 H 4.018672 4.894999 5.363373 4.047677 3.688706 16 H 4.319158 5.363373 4.894999 2.731171 2.134549 17 H 3.455192 3.959686 5.444191 5.208195 5.127891 18 H 2.854770 2.886485 5.057065 5.763628 5.964366 19 H 3.063934 3.270107 5.186869 5.595057 5.799380 11 12 13 14 15 11 H 0.000000 12 H 1.765457 0.000000 13 C 3.637315 3.959723 0.000000 14 H 4.241699 4.158971 1.105241 0.000000 15 H 4.476965 4.991909 1.091766 1.780148 0.000000 16 H 3.087775 3.706911 1.091766 1.780148 1.764908 17 H 5.799380 5.964366 2.664891 2.886837 2.134549 18 H 6.389710 6.333457 3.959723 4.158971 3.706911 19 H 5.954340 6.389710 3.637315 4.241699 3.087775 16 17 18 19 16 H 0.000000 17 H 3.688706 0.000000 18 H 4.991909 1.759655 0.000000 19 H 4.476965 1.760568 1.765457 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014985 0.247137 2.528288 2 6 0 0.015173 -0.301502 1.138937 3 7 0 0.011841 0.501666 0.000000 4 6 0 0.015173 -0.301502 -1.138937 5 6 0 0.015173 -1.605790 -0.709781 6 6 0 0.015173 -1.605790 0.709781 7 1 0 0.020418 -2.466415 1.361193 8 1 0 0.020418 -2.466415 -1.361193 9 6 0 0.014985 0.247137 -2.528288 10 1 0 -0.305151 1.292110 -2.563945 11 1 0 1.011081 0.198318 -2.977170 12 1 0 -0.665484 -0.321333 -3.166728 13 6 0 -0.077453 1.982025 0.000000 14 1 0 -1.124695 2.335356 0.000000 15 1 0 0.420414 2.388667 0.882454 16 1 0 0.420414 2.388667 -0.882454 17 1 0 -0.305151 1.292110 2.563945 18 1 0 -0.665484 -0.321333 3.166728 19 1 0 1.011081 0.198318 2.977170 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2861898 1.9583041 1.2563465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5759121108 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.09D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999962 -0.000000 0.000000 0.008667 Ang= 0.99 deg. B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999934 0.000000 -0.000000 0.011487 Ang= 1.32 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -328.207484184 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116890 0.000076659 -0.001427861 2 6 0.008156389 -0.003101415 0.005664428 3 7 0.012385608 0.002249680 -0.005416724 4 6 0.001378182 -0.003101415 -0.009834279 5 6 -0.001021563 0.000465934 0.001293513 6 6 -0.001643279 0.000465934 -0.000128071 7 1 -0.000234301 -0.000129453 0.000856019 8 1 -0.000787591 -0.000129453 -0.000409105 9 6 0.001806639 0.000076659 0.000149284 10 1 -0.001950081 -0.000592719 0.001324923 11 1 0.000959172 0.000582088 0.001083670 12 1 -0.000177513 0.000957284 -0.000124487 13 6 -0.009631765 -0.003373490 0.004212358 14 1 -0.004078801 0.005697607 0.001783823 15 1 -0.000950588 -0.000545276 0.003012271 16 1 -0.002857083 -0.000545276 -0.001347024 17 1 -0.002296699 -0.000592719 0.000532365 18 1 -0.000029108 0.000957284 0.000214850 19 1 -0.000144510 0.000582088 -0.001439954 ------------------------------------------------------------------- Cartesian Forces: Max 0.012385608 RMS 0.003328945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019118396 RMS 0.002513665 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 11 DE= 9.54D-05 DEPred=-2.04D-04 R=-4.66D-01 Trust test=-4.66D-01 RLast= 5.11D-01 DXMaxT set to 2.86D-01 ITU= -1 -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63051. Iteration 1 RMS(Cart)= 0.04404532 RMS(Int)= 0.00163549 Iteration 2 RMS(Cart)= 0.00176918 RMS(Int)= 0.00001494 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00001480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001480 ClnCor: largest displacement from symmetrization is 1.07D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82279 0.00219 0.00267 0.00000 0.00267 2.82546 R2 2.06640 -0.00210 -0.00221 0.00000 -0.00221 2.06419 R3 2.06474 -0.00068 -0.00260 0.00000 -0.00260 2.06214 R4 2.06671 0.00105 0.00238 0.00000 0.00238 2.06909 R5 2.63362 -0.00466 0.00968 0.00000 0.00968 2.64330 R6 2.59474 0.00121 -0.00372 0.00000 -0.00372 2.59103 R7 2.63362 -0.00466 0.00968 0.00000 0.00968 2.64330 R8 2.80256 -0.01912 0.01305 0.00000 0.01305 2.81561 R9 2.59474 0.00121 -0.00372 0.00000 -0.00372 2.59103 R10 2.82279 0.00219 0.00267 0.00000 0.00267 2.82546 R11 2.68258 -0.00208 -0.00033 0.00000 -0.00033 2.68226 R12 2.03971 0.00003 0.00022 0.00000 0.00022 2.03993 R13 2.03971 0.00003 0.00022 0.00000 0.00022 2.03993 R14 2.06640 -0.00210 -0.00221 0.00000 -0.00221 2.06419 R15 2.06671 0.00105 0.00238 0.00000 0.00238 2.06909 R16 2.06474 -0.00068 -0.00260 0.00000 -0.00260 2.06214 R17 2.08860 -0.00696 0.00959 0.00000 0.00959 2.09819 R18 2.06314 -0.00290 0.00293 0.00000 0.00293 2.06606 R19 2.06314 -0.00290 0.00293 0.00000 0.00293 2.06606 A1 1.96206 0.00033 -0.00710 0.00000 -0.00709 1.95497 A2 1.93100 -0.00054 -0.00495 0.00000 -0.00493 1.92607 A3 1.94469 0.00172 0.01401 0.00000 0.01400 1.95870 A4 1.87110 -0.00038 -0.00272 0.00000 -0.00269 1.86842 A5 1.87122 -0.00042 -0.00007 0.00000 -0.00007 1.87114 A6 1.87987 -0.00083 0.00052 0.00000 0.00052 1.88039 A7 2.15130 0.00142 0.00086 0.00000 0.00091 2.15221 A8 2.26476 -0.00276 0.00310 0.00000 0.00315 2.26792 A9 1.86712 0.00134 -0.00426 0.00000 -0.00423 1.86289 A10 1.91318 -0.00008 0.00060 0.00000 0.00059 1.91377 A11 2.18389 0.00004 -0.00038 0.00000 -0.00037 2.18352 A12 2.18389 0.00004 -0.00038 0.00000 -0.00037 2.18352 A13 1.86712 0.00134 -0.00426 0.00000 -0.00423 1.86289 A14 2.15130 0.00142 0.00086 0.00000 0.00091 2.15221 A15 2.26476 -0.00276 0.00310 0.00000 0.00315 2.26792 A16 1.88867 -0.00130 0.00395 0.00000 0.00394 1.89261 A17 2.17580 0.00156 -0.00492 0.00000 -0.00491 2.17089 A18 2.21869 -0.00026 0.00098 0.00000 0.00099 2.21968 A19 1.88867 -0.00130 0.00395 0.00000 0.00394 1.89261 A20 2.17580 0.00156 -0.00492 0.00000 -0.00491 2.17089 A21 2.21869 -0.00026 0.00098 0.00000 0.00099 2.21968 A22 1.96206 0.00033 -0.00710 0.00000 -0.00709 1.95497 A23 1.94469 0.00172 0.01401 0.00000 0.01400 1.95870 A24 1.93100 -0.00054 -0.00495 0.00000 -0.00493 1.92607 A25 1.87122 -0.00042 -0.00007 0.00000 -0.00007 1.87114 A26 1.87110 -0.00038 -0.00272 0.00000 -0.00269 1.86842 A27 1.87987 -0.00083 0.00052 0.00000 0.00052 1.88039 A28 1.95644 -0.00215 0.00406 0.00000 0.00407 1.96051 A29 1.92232 -0.00103 0.00498 0.00000 0.00499 1.92731 A30 1.92232 -0.00103 0.00498 0.00000 0.00499 1.92731 A31 1.88917 0.00188 -0.00576 0.00000 -0.00576 1.88341 A32 1.88917 0.00188 -0.00576 0.00000 -0.00576 1.88341 A33 1.88245 0.00065 -0.00323 0.00000 -0.00322 1.87923 D1 0.31925 0.00142 0.10842 0.00000 0.10843 0.42767 D2 -2.81930 0.00084 0.08288 0.00000 0.08290 -2.73639 D3 2.41055 0.00079 0.09700 0.00000 0.09698 2.50753 D4 -0.72799 0.00021 0.07146 0.00000 0.07146 -0.65653 D5 -1.78177 0.00051 0.10359 0.00000 0.10357 -1.67820 D6 1.36287 -0.00007 0.07805 0.00000 0.07805 1.44092 D7 3.13992 0.00035 -0.01191 0.00000 -0.01192 3.12800 D8 -0.07028 0.00034 -0.01434 0.00000 -0.01436 -0.08463 D9 -0.00412 0.00081 0.00850 0.00000 0.00852 0.00440 D10 3.06887 0.00080 0.00607 0.00000 0.00609 3.07495 D11 3.14143 0.00001 0.01711 0.00000 0.01711 -3.12465 D12 -0.00607 0.00022 0.01974 0.00000 0.01975 0.01368 D13 0.00250 -0.00049 -0.00516 0.00000 -0.00517 -0.00267 D14 3.13819 -0.00029 -0.00253 0.00000 -0.00253 3.13566 D15 0.00412 -0.00081 -0.00850 0.00000 -0.00852 -0.00440 D16 -3.13992 -0.00035 0.01191 0.00000 0.01192 -3.12800 D17 -3.06887 -0.00080 -0.00607 0.00000 -0.00609 -3.07495 D18 0.07028 -0.00034 0.01434 0.00000 0.01436 0.08463 D19 -1.53128 0.00001 0.00138 0.00000 0.00138 -1.52990 D20 0.57322 0.00025 0.00024 0.00000 0.00025 0.57347 D21 2.64740 -0.00023 0.00252 0.00000 0.00252 2.64992 D22 1.53128 -0.00001 -0.00138 0.00000 -0.00138 1.52990 D23 -2.64740 0.00023 -0.00252 0.00000 -0.00252 -2.64992 D24 -0.57322 -0.00025 -0.00024 0.00000 -0.00025 -0.57347 D25 -0.00250 0.00049 0.00516 0.00000 0.00517 0.00267 D26 -3.13819 0.00029 0.00253 0.00000 0.00253 -3.13566 D27 -3.14143 -0.00001 -0.01711 0.00000 -0.01711 3.12465 D28 0.00607 -0.00022 -0.01974 0.00000 -0.01975 -0.01368 D29 -0.31925 -0.00142 -0.10842 0.00000 -0.10843 -0.42767 D30 1.78177 -0.00051 -0.10359 0.00000 -0.10357 1.67820 D31 -2.41055 -0.00079 -0.09700 0.00000 -0.09698 -2.50753 D32 2.81930 -0.00084 -0.08288 0.00000 -0.08290 2.73639 D33 -1.36287 0.00007 -0.07805 0.00000 -0.07805 -1.44092 D34 0.72799 -0.00021 -0.07146 0.00000 -0.07146 0.65653 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.13550 -0.00022 -0.00272 0.00000 -0.00271 -3.13821 D37 3.13550 0.00022 0.00272 0.00000 0.00271 3.13821 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.019118 0.000450 NO RMS Force 0.002514 0.000300 NO Maximum Displacement 0.141536 0.001800 NO RMS Displacement 0.044039 0.001200 NO Predicted change in Energy=-4.291135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139954 0.033042 0.030849 2 6 0 -0.082397 -0.023923 1.523823 3 7 0 1.112049 0.034906 2.249365 4 6 0 0.833882 -0.023923 3.618941 5 6 0 -0.528817 -0.113126 3.741579 6 6 0 -1.097561 -0.113126 2.441119 7 1 0 -2.145293 -0.169209 2.187349 8 1 0 -1.053778 -0.169209 4.683152 9 6 0 1.891015 0.033042 4.674760 10 1 0 2.861606 -0.300435 4.300710 11 1 0 2.026692 1.044762 5.070810 12 1 0 1.628864 -0.618550 5.509927 13 6 0 2.477009 0.057213 1.652414 14 1 0 2.877542 -0.963419 1.477244 15 1 0 2.465761 0.583090 0.693944 16 1 0 3.173123 0.583090 2.311363 17 1 0 0.793611 -0.300435 -0.427865 18 1 0 -0.931141 -0.618550 -0.343652 19 1 0 -0.338642 1.044762 -0.337644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495168 0.000000 3 N 2.547416 1.398776 0.000000 4 C 3.718333 2.286720 1.398776 0.000000 5 C 3.733912 2.263999 2.222849 1.371111 0.000000 6 C 2.597649 1.371111 2.222849 2.263999 1.419389 7 H 2.951742 2.171846 3.264320 3.308481 2.243161 8 H 4.745514 3.308481 3.264320 2.171846 1.079485 9 C 5.068603 3.718333 2.547416 1.495168 2.597649 10 H 5.229941 4.056442 2.716877 2.157066 3.441320 11 H 5.578453 4.262800 3.133198 2.161668 3.104543 12 H 5.794272 4.378473 3.365318 2.135745 2.835154 13 C 3.078725 2.563919 1.489955 2.563919 3.664508 14 H 3.491457 3.105811 2.170205 3.105811 4.177738 15 H 2.744448 2.747776 2.133630 3.403983 4.329006 16 H 4.059529 3.403983 2.133630 2.747776 4.029218 17 H 1.092322 2.157066 2.716877 4.056442 4.378146 18 H 1.091238 2.135745 3.365318 4.378473 4.135992 19 H 1.094916 2.161668 3.133198 4.262800 4.244636 6 7 8 9 10 6 C 0.000000 7 H 1.079485 0.000000 8 H 2.243161 2.724048 0.000000 9 C 3.733912 4.745514 2.951742 0.000000 10 H 4.378146 5.436226 3.936206 1.092322 0.000000 11 H 4.244636 5.214742 3.333662 1.094916 1.760594 12 H 4.135992 5.048336 2.842892 1.091238 1.755863 13 C 3.664508 4.658658 4.658658 3.078725 2.699871 14 H 4.177738 5.134578 5.134578 3.491457 2.900303 15 H 4.029218 4.904899 5.372791 4.059529 3.734444 16 H 4.329006 5.372791 4.904899 2.744448 2.198900 17 H 3.441320 3.936206 5.436226 5.229941 5.161010 18 H 2.835154 2.842892 5.048336 5.794272 6.004683 19 H 3.104543 3.333662 5.214742 5.578453 5.793571 11 12 13 14 15 11 H 0.000000 12 H 1.765701 0.000000 13 C 3.586568 4.007046 0.000000 14 H 4.203623 4.235642 1.110316 0.000000 15 H 4.422994 5.033689 1.093315 1.781801 0.000000 16 H 3.023572 3.749598 1.093315 1.781801 1.765335 17 H 5.793571 6.004683 2.699871 2.900303 2.198900 18 H 6.389975 6.388897 4.007046 4.235642 3.749598 19 H 5.903065 6.389975 3.586568 4.203623 3.023572 16 17 18 19 16 H 0.000000 17 H 3.734444 0.000000 18 H 5.033689 1.755863 0.000000 19 H 4.422994 1.760594 1.765701 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022903 0.243968 2.534302 2 6 0 0.009240 -0.304322 1.143360 3 7 0 0.004353 0.501456 -0.000000 4 6 0 0.009240 -0.304322 -1.143360 5 6 0 0.022903 -1.604974 -0.709694 6 6 0 0.022903 -1.604974 0.709694 7 1 0 0.034844 -2.464981 1.362024 8 1 0 0.034844 -2.464981 -1.362024 9 6 0 0.022903 0.243968 -2.534302 10 1 0 -0.391680 1.253500 -2.580505 11 1 0 1.034175 0.289671 -2.951533 12 1 0 -0.581207 -0.380577 -3.194449 13 6 0 -0.091184 1.988345 -0.000000 14 1 0 -1.143182 2.343453 -0.000000 15 1 0 0.403501 2.402497 0.882667 16 1 0 0.403501 2.402497 -0.882667 17 1 0 -0.391680 1.253500 2.580505 18 1 0 -0.581207 -0.380577 3.194449 19 1 0 1.034175 0.289671 2.951533 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2770804 1.9491108 1.2513619 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.9521026852 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.10D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000000 -0.000000 0.003223 Ang= 0.37 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 -0.000000 -0.000000 -0.005453 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -328.207640580 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001852658 -0.000633283 -0.000093850 2 6 0.011478984 -0.000560705 0.007115149 3 7 0.014396918 0.001865905 -0.006296350 4 6 0.002568660 -0.000560705 -0.013258748 5 6 -0.002008244 -0.000277041 0.002833418 6 6 -0.003443789 -0.000277041 -0.000449025 7 1 -0.000314820 -0.000149623 0.001204078 8 1 -0.001097814 -0.000149623 -0.000586276 9 6 0.001326652 -0.000633283 -0.001296590 10 1 -0.000676938 -0.000643769 0.001050596 11 1 0.000168394 0.000263367 0.000079802 12 1 -0.000580387 0.000747517 0.000408282 13 6 -0.009868544 -0.005612185 0.004315911 14 1 -0.005870146 0.007937910 0.002567251 15 1 -0.001950167 -0.000842278 0.003797715 16 1 -0.004112390 -0.000842278 -0.001146315 17 1 -0.001230958 -0.000643769 -0.000216197 18 1 -0.000693795 0.000747517 0.000148969 19 1 0.000055726 0.000263367 -0.000177819 ------------------------------------------------------------------- Cartesian Forces: Max 0.014396918 RMS 0.004075260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023782742 RMS 0.003269940 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 11 14 ITU= 0 -1 -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.00820 0.01560 0.01618 0.02018 Eigenvalues --- 0.02115 0.02163 0.03081 0.04206 0.06892 Eigenvalues --- 0.07054 0.07087 0.07269 0.07292 0.10578 Eigenvalues --- 0.10679 0.12967 0.15873 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16216 Eigenvalues --- 0.16267 0.16438 0.21275 0.22815 0.24897 Eigenvalues --- 0.24993 0.29223 0.32483 0.32809 0.34095 Eigenvalues --- 0.34429 0.34429 0.34465 0.34469 0.34668 Eigenvalues --- 0.34675 0.34813 0.35032 0.36077 0.36153 Eigenvalues --- 0.39194 0.42716 0.44056 0.49575 0.52224 Eigenvalues --- 41.48368 RFO step: Lambda=-3.99256734D-05 EMin= 1.21790207D-03 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00332997 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 4.94D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82546 0.00033 -0.00000 0.00010 0.00010 2.82556 R2 2.06419 -0.00076 0.00000 -0.00037 -0.00037 2.06382 R3 2.06214 0.00001 0.00000 -0.00016 -0.00015 2.06199 R4 2.06909 0.00029 -0.00000 0.00021 0.00021 2.06930 R5 2.64330 -0.00859 -0.00000 0.00156 0.00156 2.64486 R6 2.59103 0.00260 0.00000 -0.00112 -0.00112 2.58991 R7 2.64330 -0.00859 -0.00000 0.00156 0.00156 2.64486 R8 2.81561 -0.02378 -0.00000 -0.00490 -0.00491 2.81070 R9 2.59103 0.00260 0.00000 -0.00112 -0.00112 2.58991 R10 2.82546 0.00033 -0.00000 0.00010 0.00010 2.82556 R11 2.68226 -0.00225 0.00000 0.00060 0.00060 2.68286 R12 2.03993 0.00003 -0.00000 0.00003 0.00003 2.03996 R13 2.03993 0.00003 -0.00000 0.00003 0.00003 2.03996 R14 2.06419 -0.00076 0.00000 -0.00037 -0.00037 2.06382 R15 2.06909 0.00029 -0.00000 0.00021 0.00021 2.06930 R16 2.06214 0.00001 0.00000 -0.00016 -0.00015 2.06199 R17 2.09819 -0.00982 -0.00000 -0.00018 -0.00018 2.09801 R18 2.06606 -0.00371 -0.00000 -0.00042 -0.00042 2.06564 R19 2.06606 -0.00371 -0.00000 -0.00042 -0.00042 2.06564 A1 1.95497 0.00104 0.00000 -0.00035 -0.00035 1.95463 A2 1.92607 -0.00050 0.00000 0.00047 0.00047 1.92654 A3 1.95870 -0.00001 -0.00000 0.00035 0.00035 1.95904 A4 1.86842 -0.00023 0.00000 -0.00003 -0.00003 1.86838 A5 1.87114 -0.00003 0.00000 -0.00011 -0.00011 1.87103 A6 1.88039 -0.00031 -0.00000 -0.00036 -0.00036 1.88003 A7 2.15221 -0.00043 -0.00000 -0.00172 -0.00172 2.15049 A8 2.26792 -0.00237 -0.00000 0.00176 0.00176 2.26968 A9 1.86289 0.00280 0.00000 -0.00009 -0.00009 1.86280 A10 1.91377 -0.00008 -0.00000 -0.00057 -0.00058 1.91319 A11 2.18352 0.00004 0.00000 0.00014 0.00014 2.18366 A12 2.18352 0.00004 0.00000 0.00014 0.00014 2.18366 A13 1.86289 0.00280 0.00000 -0.00009 -0.00009 1.86280 A14 2.15221 -0.00043 -0.00000 -0.00172 -0.00172 2.15049 A15 2.26792 -0.00237 -0.00000 0.00176 0.00176 2.26968 A16 1.89261 -0.00276 -0.00000 0.00036 0.00036 1.89297 A17 2.17089 0.00265 0.00000 0.00017 0.00017 2.17106 A18 2.21968 0.00011 -0.00000 -0.00053 -0.00053 2.21915 A19 1.89261 -0.00276 -0.00000 0.00036 0.00036 1.89297 A20 2.17089 0.00265 0.00000 0.00017 0.00017 2.17106 A21 2.21968 0.00011 -0.00000 -0.00053 -0.00053 2.21915 A22 1.95497 0.00104 0.00000 -0.00035 -0.00035 1.95463 A23 1.95870 -0.00001 -0.00000 0.00035 0.00035 1.95904 A24 1.92607 -0.00050 0.00000 0.00047 0.00047 1.92654 A25 1.87114 -0.00003 0.00000 -0.00011 -0.00011 1.87103 A26 1.86842 -0.00023 0.00000 -0.00003 -0.00003 1.86838 A27 1.88039 -0.00031 -0.00000 -0.00036 -0.00036 1.88003 A28 1.96051 -0.00282 -0.00000 -0.00021 -0.00021 1.96030 A29 1.92731 -0.00206 -0.00000 0.00068 0.00068 1.92800 A30 1.92731 -0.00206 -0.00000 0.00068 0.00068 1.92800 A31 1.88341 0.00281 0.00000 -0.00095 -0.00094 1.88247 A32 1.88341 0.00281 0.00000 -0.00095 -0.00094 1.88247 A33 1.87923 0.00170 0.00000 0.00070 0.00070 1.87994 D1 0.42767 0.00103 -0.00003 -0.00354 -0.00357 0.42410 D2 -2.73639 0.00079 -0.00003 -0.00674 -0.00676 -2.74316 D3 2.50753 0.00108 -0.00003 -0.00349 -0.00353 2.50401 D4 -0.65653 0.00084 -0.00002 -0.00669 -0.00671 -0.66325 D5 -1.67820 0.00034 -0.00003 -0.00339 -0.00343 -1.68163 D6 1.44092 0.00009 -0.00002 -0.00659 -0.00662 1.43430 D7 3.12800 0.00037 0.00000 0.00200 0.00200 3.13000 D8 -0.08463 0.00037 0.00000 -0.00224 -0.00223 -0.08686 D9 0.00440 0.00062 -0.00000 0.00453 0.00452 0.00892 D10 3.07495 0.00062 -0.00000 0.00030 0.00029 3.07524 D11 -3.12465 -0.00013 -0.00001 0.00006 0.00006 -3.12459 D12 0.01368 0.00008 -0.00001 -0.00019 -0.00020 0.01348 D13 -0.00267 -0.00037 0.00000 -0.00275 -0.00275 -0.00542 D14 3.13566 -0.00016 0.00000 -0.00300 -0.00300 3.13266 D15 -0.00440 -0.00062 0.00000 -0.00453 -0.00452 -0.00892 D16 -3.12800 -0.00037 -0.00000 -0.00200 -0.00200 -3.13000 D17 -3.07495 -0.00062 0.00000 -0.00030 -0.00029 -3.07524 D18 0.08463 -0.00037 -0.00000 0.00224 0.00223 0.08686 D19 -1.52990 0.00000 -0.00000 0.00245 0.00245 -1.52745 D20 0.57347 0.00025 -0.00000 0.00158 0.00158 0.57505 D21 2.64992 -0.00024 -0.00000 0.00332 0.00332 2.65324 D22 1.52990 -0.00000 0.00000 -0.00245 -0.00245 1.52745 D23 -2.64992 0.00024 0.00000 -0.00332 -0.00332 -2.65324 D24 -0.57347 -0.00025 0.00000 -0.00158 -0.00158 -0.57505 D25 0.00267 0.00037 -0.00000 0.00275 0.00275 0.00542 D26 -3.13566 0.00016 -0.00000 0.00300 0.00300 -3.13266 D27 3.12465 0.00013 0.00001 -0.00006 -0.00006 3.12459 D28 -0.01368 -0.00008 0.00001 0.00019 0.00020 -0.01348 D29 -0.42767 -0.00103 0.00003 0.00354 0.00357 -0.42410 D30 1.67820 -0.00034 0.00003 0.00339 0.00343 1.68163 D31 -2.50753 -0.00108 0.00003 0.00349 0.00353 -2.50401 D32 2.73639 -0.00079 0.00003 0.00674 0.00676 2.74316 D33 -1.44092 -0.00009 0.00002 0.00659 0.00662 -1.43430 D34 0.65653 -0.00084 0.00002 0.00669 0.00671 0.66325 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 -3.13821 -0.00023 0.00000 0.00026 0.00026 -3.13795 D37 3.13821 0.00023 -0.00000 -0.00026 -0.00026 3.13795 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.023783 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.009977 0.001800 NO RMS Displacement 0.003330 0.001200 NO Predicted change in Energy=-1.997246D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138726 0.031707 0.030613 2 6 0 -0.083343 -0.024461 1.523754 3 7 0 1.111861 0.036676 2.249447 4 6 0 0.833291 -0.024461 3.619682 5 6 0 -0.529008 -0.111319 3.741836 6 6 0 -1.097879 -0.111319 2.441085 7 1 0 -2.145862 -0.165682 2.187914 8 1 0 -1.054580 -0.165682 4.683186 9 6 0 1.892022 0.031707 4.674018 10 1 0 2.862712 -0.297225 4.296794 11 1 0 2.025542 1.042290 5.073988 12 1 0 1.633743 -0.623764 5.507248 13 6 0 2.474456 0.057971 1.653530 14 1 0 2.874146 -0.962951 1.478729 15 1 0 2.464087 0.582607 0.694626 16 1 0 3.171487 0.582607 2.312129 17 1 0 0.797237 -0.297225 -0.426018 18 1 0 -0.925861 -0.623764 -0.345415 19 1 0 -0.341756 1.042290 -0.338957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495223 0.000000 3 N 2.547002 1.399601 0.000000 4 C 3.718788 2.287604 1.399601 0.000000 5 C 3.734428 2.264079 2.222967 1.370520 0.000000 6 C 2.598232 1.370520 2.222967 2.264079 1.419707 7 H 2.953220 2.171414 3.264582 3.308361 2.243178 8 H 4.745965 3.308361 3.264582 2.171414 1.079499 9 C 5.068052 3.718788 2.547002 1.495223 2.598232 10 H 5.226579 4.055045 2.714516 2.156718 3.441847 11 H 5.580409 4.264917 3.134342 2.162043 3.103413 12 H 5.793515 4.379015 3.364789 2.136070 2.838446 13 C 3.076243 2.562416 1.487359 2.562416 3.662033 14 H 3.487662 3.103149 2.167697 3.103149 4.174733 15 H 2.742087 2.746887 2.131672 3.403525 4.327314 16 H 4.057871 3.403525 2.131672 2.746887 4.027314 17 H 1.092124 2.156718 2.714516 4.055045 4.377728 18 H 1.091156 2.136070 3.364789 4.379015 4.138323 19 H 1.095026 2.162043 3.134342 4.264917 4.244850 6 7 8 9 10 6 C 0.000000 7 H 1.079499 0.000000 8 H 2.243178 2.723468 0.000000 9 C 3.734428 4.745965 2.953220 0.000000 10 H 4.377728 5.436037 3.938500 1.092124 0.000000 11 H 4.244850 5.214330 3.331528 1.095026 1.760451 12 H 4.138323 5.051063 2.848859 1.091156 1.755617 13 C 3.662033 4.656493 4.656493 3.076243 2.695135 14 H 4.174733 5.132160 5.132160 3.487662 2.895653 15 H 4.027314 4.903211 5.371179 4.057871 3.729426 16 H 4.327314 5.371179 4.903211 2.742087 2.192793 17 H 3.441847 3.938500 5.436037 5.226579 5.154720 18 H 2.838446 2.848859 5.051063 5.793515 6.000835 19 H 3.103413 3.331528 5.214330 5.580409 5.792504 11 12 13 14 15 11 H 0.000000 12 H 1.765491 0.000000 13 C 3.587470 4.002837 0.000000 14 H 4.203213 4.228783 1.110220 0.000000 15 H 4.425205 5.030521 1.093091 1.780931 0.000000 16 H 3.025286 3.745500 1.093091 1.780931 1.765427 17 H 5.792504 6.000835 2.695135 2.895653 2.192793 18 H 6.391905 6.387898 4.002837 4.228783 3.745500 19 H 5.907967 6.391905 3.587470 4.203213 3.025286 16 17 18 19 16 H 0.000000 17 H 3.729426 0.000000 18 H 5.030521 1.755617 0.000000 19 H 4.425205 1.760451 1.765491 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015561 0.245720 2.534026 2 6 0 0.015561 -0.304706 1.143802 3 7 0 -0.005693 0.501611 -0.000000 4 6 0 0.015561 -0.304706 -1.143802 5 6 0 0.061517 -1.603899 -0.709853 6 6 0 0.061517 -1.603899 0.709853 7 1 0 0.095066 -2.463693 1.361734 8 1 0 0.095066 -2.463693 -1.361734 9 6 0 0.015561 0.245720 -2.534026 10 1 0 -0.417832 1.247233 -2.577360 11 1 0 1.024740 0.311109 -2.953983 12 1 0 -0.578272 -0.388698 -3.193949 13 6 0 -0.136270 1.983227 -0.000000 14 1 0 -1.196378 2.313013 -0.000000 15 1 0 0.347389 2.409536 0.882713 16 1 0 0.347389 2.409536 -0.882713 17 1 0 -0.417832 1.247233 2.577360 18 1 0 -0.578272 -0.388698 3.193949 19 1 0 1.024740 0.311109 2.953983 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2797969 1.9492794 1.2517828 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0095737845 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.10D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999932 -0.000000 0.000000 -0.011634 Ang= -1.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207673259 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001638879 -0.000509649 -0.000075015 2 6 0.012330394 -0.000032194 0.007109802 3 7 0.012877612 0.001334372 -0.005631897 4 6 0.003150596 -0.000032194 -0.013880261 5 6 -0.002431634 -0.000406628 0.002868829 6 6 -0.003757222 -0.000406628 -0.000162194 7 1 -0.000306617 -0.000200251 0.001200706 8 1 -0.001089769 -0.000200251 -0.000590010 9 6 0.001167691 -0.000509649 -0.001152410 10 1 -0.000602855 -0.000686315 0.001037963 11 1 0.000129861 0.000210791 0.000025363 12 1 -0.000608313 0.000683250 0.000452366 13 6 -0.009031631 -0.005924509 0.003949895 14 1 -0.005714700 0.007818764 0.002499268 15 1 -0.001894819 -0.000673318 0.003710122 16 1 -0.004010501 -0.000673318 -0.001127489 17 1 -0.001171388 -0.000686315 -0.000262015 18 1 -0.000745122 0.000683250 0.000139545 19 1 0.000069538 0.000210791 -0.000112568 ------------------------------------------------------------------- Cartesian Forces: Max 0.013880261 RMS 0.004009063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022530152 RMS 0.003191012 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 11 14 15 DE= -3.27D-05 DEPred=-2.00D-05 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 4.8032D-01 6.8739D-02 Trust test= 1.64D+00 RLast= 2.29D-02 DXMaxT set to 2.86D-01 ITU= 1 0 -1 -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00820 0.01561 0.01613 0.02018 Eigenvalues --- 0.02036 0.02162 0.02739 0.03560 0.06892 Eigenvalues --- 0.07053 0.07132 0.07266 0.07300 0.10679 Eigenvalues --- 0.10765 0.13081 0.15918 0.15975 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16257 Eigenvalues --- 0.16281 0.16407 0.22814 0.23405 0.24884 Eigenvalues --- 0.24991 0.29285 0.32581 0.32809 0.34243 Eigenvalues --- 0.34429 0.34429 0.34469 0.34480 0.34714 Eigenvalues --- 0.34813 0.34912 0.35061 0.36077 0.36165 Eigenvalues --- 0.38891 0.42792 0.44058 0.49574 0.52274 Eigenvalues --- 15.45483 RFO step: Lambda=-9.42297641D-05 EMin= 1.30510706D-03 Quartic linear search produced a step of 1.35944. Iteration 1 RMS(Cart)= 0.01215616 RMS(Int)= 0.00011181 Iteration 2 RMS(Cart)= 0.00012530 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001345 ClnCor: largest displacement from symmetrization is 2.92D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82556 0.00031 0.00014 -0.00138 -0.00124 2.82432 R2 2.06382 -0.00069 -0.00051 0.00082 0.00031 2.06413 R3 2.06199 0.00008 -0.00021 -0.00010 -0.00031 2.06168 R4 2.06930 0.00022 0.00028 0.00003 0.00031 2.06961 R5 2.64486 -0.00887 0.00212 0.00189 0.00402 2.64888 R6 2.58991 0.00295 -0.00152 -0.00119 -0.00272 2.58719 R7 2.64486 -0.00887 0.00212 0.00189 0.00402 2.64888 R8 2.81070 -0.02253 -0.00667 0.00413 -0.00254 2.80816 R9 2.58991 0.00295 -0.00152 -0.00119 -0.00272 2.58719 R10 2.82556 0.00031 0.00014 -0.00138 -0.00124 2.82432 R11 2.68286 -0.00249 0.00082 0.00113 0.00194 2.68480 R12 2.03996 0.00003 0.00004 0.00001 0.00004 2.04000 R13 2.03996 0.00003 0.00004 0.00001 0.00004 2.04000 R14 2.06382 -0.00069 -0.00051 0.00082 0.00031 2.06413 R15 2.06930 0.00022 0.00028 0.00003 0.00031 2.06961 R16 2.06199 0.00008 -0.00021 -0.00010 -0.00031 2.06168 R17 2.09801 -0.00964 -0.00025 0.00179 0.00155 2.09956 R18 2.06564 -0.00356 -0.00057 0.00043 -0.00015 2.06550 R19 2.06564 -0.00356 -0.00057 0.00043 -0.00015 2.06550 A1 1.95463 0.00107 -0.00047 -0.00051 -0.00099 1.95364 A2 1.92654 -0.00052 0.00064 -0.00034 0.00030 1.92684 A3 1.95904 -0.00007 0.00047 -0.00059 -0.00013 1.95892 A4 1.86838 -0.00024 -0.00004 0.00105 0.00101 1.86939 A5 1.87103 -0.00001 -0.00015 -0.00005 -0.00020 1.87084 A6 1.88003 -0.00027 -0.00049 0.00056 0.00008 1.88011 A7 2.15049 -0.00017 -0.00234 -0.00319 -0.00554 2.14495 A8 2.26968 -0.00271 0.00239 0.00358 0.00596 2.27563 A9 1.86280 0.00288 -0.00012 -0.00038 -0.00050 1.86230 A10 1.91319 -0.00007 -0.00078 -0.00021 -0.00103 1.91216 A11 2.18366 0.00004 0.00019 -0.00038 -0.00027 2.18339 A12 2.18366 0.00004 0.00019 -0.00038 -0.00027 2.18339 A13 1.86280 0.00288 -0.00012 -0.00038 -0.00050 1.86230 A14 2.15049 -0.00017 -0.00234 -0.00319 -0.00554 2.14495 A15 2.26968 -0.00271 0.00239 0.00358 0.00596 2.27563 A16 1.89297 -0.00285 0.00049 0.00049 0.00097 1.89394 A17 2.17106 0.00270 0.00023 -0.00045 -0.00022 2.17084 A18 2.21915 0.00015 -0.00072 -0.00004 -0.00076 2.21838 A19 1.89297 -0.00285 0.00049 0.00049 0.00097 1.89394 A20 2.17106 0.00270 0.00023 -0.00045 -0.00022 2.17084 A21 2.21915 0.00015 -0.00072 -0.00004 -0.00076 2.21838 A22 1.95463 0.00107 -0.00047 -0.00051 -0.00099 1.95364 A23 1.95904 -0.00007 0.00047 -0.00059 -0.00013 1.95892 A24 1.92654 -0.00052 0.00064 -0.00034 0.00030 1.92684 A25 1.87103 -0.00001 -0.00015 -0.00005 -0.00020 1.87084 A26 1.86838 -0.00024 -0.00004 0.00105 0.00101 1.86939 A27 1.88003 -0.00027 -0.00049 0.00056 0.00008 1.88011 A28 1.96030 -0.00265 -0.00029 -0.00036 -0.00064 1.95965 A29 1.92800 -0.00206 0.00093 0.00010 0.00103 1.92903 A30 1.92800 -0.00206 0.00093 0.00010 0.00103 1.92903 A31 1.88247 0.00278 -0.00128 -0.00091 -0.00220 1.88027 A32 1.88247 0.00278 -0.00128 -0.00091 -0.00220 1.88027 A33 1.87994 0.00158 0.00096 0.00204 0.00299 1.88293 D1 0.42410 0.00100 -0.00486 0.03463 0.02977 0.45387 D2 -2.74316 0.00083 -0.00919 0.03471 0.02552 -2.71764 D3 2.50401 0.00104 -0.00479 0.03539 0.03060 2.53461 D4 -0.66325 0.00088 -0.00913 0.03548 0.02635 -0.63690 D5 -1.68163 0.00029 -0.00466 0.03548 0.03082 -1.65081 D6 1.43430 0.00013 -0.00899 0.03557 0.02657 1.46087 D7 3.13000 0.00027 0.00272 0.00007 0.00281 3.13281 D8 -0.08686 0.00034 -0.00303 -0.01375 -0.01676 -0.10363 D9 0.00892 0.00047 0.00615 -0.00006 0.00608 0.01500 D10 3.07524 0.00054 0.00040 -0.01388 -0.01349 3.06175 D11 -3.12459 -0.00012 0.00008 0.00000 0.00010 -3.12449 D12 0.01348 0.00009 -0.00027 -0.00197 -0.00222 0.01126 D13 -0.00542 -0.00028 -0.00374 0.00004 -0.00370 -0.00912 D14 3.13266 -0.00007 -0.00408 -0.00193 -0.00602 3.12663 D15 -0.00892 -0.00047 -0.00615 0.00006 -0.00608 -0.01500 D16 -3.13000 -0.00027 -0.00272 -0.00007 -0.00281 -3.13281 D17 -3.07524 -0.00054 -0.00040 0.01388 0.01349 -3.06175 D18 0.08686 -0.00034 0.00303 0.01375 0.01676 0.10363 D19 -1.52745 -0.00004 0.00333 0.00796 0.01129 -1.51616 D20 0.57505 0.00028 0.00215 0.00662 0.00877 0.58383 D21 2.65324 -0.00036 0.00451 0.00929 0.01381 2.66705 D22 1.52745 0.00004 -0.00333 -0.00796 -0.01129 1.51616 D23 -2.65324 0.00036 -0.00451 -0.00929 -0.01381 -2.66705 D24 -0.57505 -0.00028 -0.00215 -0.00662 -0.00877 -0.58383 D25 0.00542 0.00028 0.00374 -0.00004 0.00370 0.00912 D26 -3.13266 0.00007 0.00408 0.00193 0.00602 -3.12663 D27 3.12459 0.00012 -0.00008 -0.00000 -0.00010 3.12449 D28 -0.01348 -0.00009 0.00027 0.00197 0.00222 -0.01126 D29 -0.42410 -0.00100 0.00486 -0.03463 -0.02977 -0.45387 D30 1.68163 -0.00029 0.00466 -0.03548 -0.03082 1.65081 D31 -2.50401 -0.00104 0.00479 -0.03539 -0.03060 -2.53461 D32 2.74316 -0.00083 0.00919 -0.03471 -0.02552 2.71764 D33 -1.43430 -0.00013 0.00899 -0.03557 -0.02657 -1.46087 D34 0.66325 -0.00088 0.00913 -0.03548 -0.02635 0.63690 D35 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D36 -3.13795 -0.00022 0.00035 0.00204 0.00240 -3.13555 D37 3.13795 0.00022 -0.00035 -0.00204 -0.00240 3.13555 D38 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022530 0.000450 NO RMS Force 0.003191 0.000300 NO Maximum Displacement 0.048589 0.001800 NO RMS Displacement 0.012169 0.001200 NO Predicted change in Energy=-5.069178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135629 0.034562 0.031498 2 6 0 -0.087362 -0.025621 1.524072 3 7 0 1.109267 0.045786 2.250582 4 6 0 0.830329 -0.025621 3.622417 5 6 0 -0.530126 -0.120689 3.742885 6 6 0 -1.099408 -0.120689 2.441194 7 1 0 -2.147397 -0.178549 2.188727 8 1 0 -1.056219 -0.178549 4.683761 9 6 0 1.893474 0.034562 4.671144 10 1 0 2.858314 -0.312243 4.294437 11 1 0 2.041374 1.050085 5.053607 12 1 0 1.630676 -0.603554 5.516133 13 6 0 2.470689 0.061969 1.655178 14 1 0 2.866860 -0.961475 1.481916 15 1 0 2.462569 0.582870 0.694306 16 1 0 3.170690 0.582870 2.313461 17 1 0 0.795981 -0.312243 -0.421190 18 1 0 -0.934468 -0.603554 -0.349195 19 1 0 -0.316043 1.050085 -0.336746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494566 0.000000 3 N 2.544450 1.401726 0.000000 4 C 3.719058 2.290242 1.401726 0.000000 5 C 3.735522 2.264555 2.223127 1.369083 0.000000 6 C 2.599924 1.369083 2.223127 2.264555 1.420733 7 H 2.957409 2.170000 3.264968 3.308429 2.243729 8 H 4.747257 3.308429 3.264968 2.170000 1.079522 9 C 5.063948 3.719058 2.544450 1.494566 2.599924 10 H 5.220788 4.053898 2.713797 2.155572 3.438377 11 H 5.567065 4.259845 3.119999 2.161500 3.114694 12 H 5.797262 4.384314 3.370064 2.135585 2.836659 13 C 3.070827 2.562905 1.486014 2.562905 3.660161 14 H 3.480049 3.099198 2.166692 3.099198 4.166344 15 H 2.736894 2.749712 2.131169 3.407096 4.329556 16 H 4.054596 3.407096 2.131169 2.749712 4.029180 17 H 1.092290 2.155572 2.713797 4.053898 4.374331 18 H 1.090991 2.135585 3.370064 4.384314 4.140262 19 H 1.095189 2.161500 3.119999 4.259845 4.249698 6 7 8 9 10 6 C 0.000000 7 H 1.079522 0.000000 8 H 2.243729 2.723208 0.000000 9 C 3.735522 4.747257 2.957409 0.000000 10 H 4.374331 5.432222 3.936117 1.092290 0.000000 11 H 4.249698 5.221388 3.352822 1.095189 1.760587 12 H 4.140262 5.052336 2.844799 1.090991 1.756274 13 C 3.660161 4.655023 4.655023 3.070827 2.693693 14 H 4.166344 5.123996 5.123996 3.480049 2.886495 15 H 4.029180 4.905593 5.373767 4.054596 3.730789 16 H 4.329556 5.373767 4.905593 2.736894 2.196149 17 H 3.438377 3.936117 5.432222 5.220788 5.146878 18 H 2.836659 2.844799 5.052336 5.797262 6.002781 19 H 3.114694 3.352822 5.221388 5.567065 5.777572 11 12 13 14 15 11 H 0.000000 12 H 1.765539 0.000000 13 C 3.565110 4.006934 0.000000 14 H 4.181480 4.234521 1.111040 0.000000 15 H 4.404452 5.034845 1.093013 1.780107 0.000000 16 H 3.000340 3.746512 1.093013 1.780107 1.767229 17 H 5.777572 6.002781 2.693693 2.886495 2.196149 18 H 6.385956 6.401721 4.006934 4.234521 3.746512 19 H 5.883309 6.385956 3.565110 4.181480 3.000340 16 17 18 19 16 H 0.000000 17 H 3.730789 0.000000 18 H 5.034845 1.756274 0.000000 19 H 4.404452 1.760587 1.765539 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016570 0.249671 2.531974 2 6 0 0.016570 -0.307435 1.145121 3 7 0 0.000568 0.500822 0.000000 4 6 0 0.016570 -0.307435 -1.145121 5 6 0 0.061926 -1.604863 -0.710367 6 6 0 0.061926 -1.604863 0.710367 7 1 0 0.097203 -2.465103 1.361604 8 1 0 0.097203 -2.465103 -1.361604 9 6 0 0.016570 0.249671 -2.531974 10 1 0 -0.440009 1.241091 -2.573439 11 1 0 1.028066 0.341737 -2.941654 12 1 0 -0.555225 -0.395236 -3.200861 13 6 0 -0.143866 1.979800 0.000000 14 1 0 -1.208032 2.299110 0.000000 15 1 0 0.333197 2.411440 0.883615 16 1 0 0.333197 2.411440 -0.883615 17 1 0 -0.440009 1.241091 2.573439 18 1 0 -0.555225 -0.395236 3.200861 19 1 0 1.028066 0.341737 2.941654 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2795877 1.9511007 1.2525846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0535330640 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.08D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001825 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.207764643 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001283852 -0.000359470 -0.000235949 2 6 0.014684059 0.000585295 0.007540511 3 7 0.011199321 0.000397588 -0.004897913 4 6 0.004432220 0.000585295 -0.015900828 5 6 -0.003365794 -0.000522725 0.003041387 6 6 -0.004518109 -0.000522725 0.000406561 7 1 -0.000307728 -0.000298288 0.001244983 8 1 -0.001123033 -0.000298288 -0.000619254 9 6 0.001044833 -0.000359470 -0.000782478 10 1 -0.000668426 -0.000727979 0.001154566 11 1 0.000159045 0.000167888 0.000058411 12 1 -0.000632190 0.000660221 0.000451782 13 6 -0.008530474 -0.006746247 0.003730719 14 1 -0.005752544 0.008099862 0.002515818 15 1 -0.001850367 -0.000380544 0.003814999 16 1 -0.004057328 -0.000380544 -0.001231327 17 1 -0.001301518 -0.000727979 -0.000293030 18 1 -0.000760903 0.000660221 0.000157474 19 1 0.000065086 0.000167888 -0.000156432 ------------------------------------------------------------------- Cartesian Forces: Max 0.015900828 RMS 0.004239214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022029467 RMS 0.003279817 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 11 14 15 16 DE= -9.14D-05 DEPred=-5.07D-05 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 4.8032D-01 3.2589D-01 Trust test= 1.80D+00 RLast= 1.09D-01 DXMaxT set to 3.26D-01 ITU= 1 1 0 -1 -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00074 0.00820 0.01331 0.01561 0.01634 Eigenvalues --- 0.02019 0.02162 0.02305 0.03525 0.06892 Eigenvalues --- 0.07060 0.07144 0.07266 0.07310 0.10685 Eigenvalues --- 0.10983 0.13168 0.15957 0.15974 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16245 Eigenvalues --- 0.16315 0.16368 0.22813 0.24816 0.24988 Eigenvalues --- 0.26368 0.29554 0.32790 0.32809 0.34372 Eigenvalues --- 0.34429 0.34429 0.34469 0.34495 0.34740 Eigenvalues --- 0.34813 0.34964 0.35672 0.36077 0.36287 Eigenvalues --- 0.38944 0.42804 0.44067 0.49574 0.52826 Eigenvalues --- 6.33788 RFO step: Lambda=-3.75729692D-04 EMin= 7.44615615D-04 Quartic linear search produced a step of 1.68760. Iteration 1 RMS(Cart)= 0.03601070 RMS(Int)= 0.00084194 Iteration 2 RMS(Cart)= 0.00098026 RMS(Int)= 0.00022940 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00022940 ClnCor: largest displacement from symmetrization is 6.09D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82432 0.00054 -0.00209 0.00111 -0.00099 2.82334 R2 2.06413 -0.00076 0.00053 -0.00133 -0.00080 2.06333 R3 2.06168 0.00012 -0.00053 -0.00071 -0.00123 2.06044 R4 2.06961 0.00020 0.00052 0.00122 0.00174 2.07134 R5 2.64888 -0.00976 0.00678 -0.00230 0.00466 2.65354 R6 2.58719 0.00375 -0.00458 0.00066 -0.00399 2.58320 R7 2.64888 -0.00976 0.00678 -0.00230 0.00466 2.65354 R8 2.80816 -0.02203 -0.00429 0.00283 -0.00146 2.80670 R9 2.58719 0.00375 -0.00458 0.00066 -0.00399 2.58320 R10 2.82432 0.00054 -0.00209 0.00111 -0.00099 2.82334 R11 2.68480 -0.00308 0.00327 0.00029 0.00334 2.68814 R12 2.04000 0.00002 0.00007 -0.00006 0.00001 2.04001 R13 2.04000 0.00002 0.00007 -0.00006 0.00001 2.04001 R14 2.06413 -0.00076 0.00053 -0.00133 -0.00080 2.06333 R15 2.06961 0.00020 0.00052 0.00122 0.00174 2.07134 R16 2.06168 0.00012 -0.00053 -0.00071 -0.00123 2.06044 R17 2.09956 -0.00991 0.00261 -0.00366 -0.00104 2.09852 R18 2.06550 -0.00352 -0.00025 -0.00213 -0.00238 2.06311 R19 2.06550 -0.00352 -0.00025 -0.00213 -0.00238 2.06311 A1 1.95364 0.00115 -0.00167 0.00078 -0.00089 1.95275 A2 1.92684 -0.00063 0.00051 -0.00131 -0.00080 1.92604 A3 1.95892 0.00003 -0.00021 0.00294 0.00273 1.96164 A4 1.86939 -0.00029 0.00170 -0.00070 0.00101 1.87040 A5 1.87084 -0.00002 -0.00033 0.00002 -0.00032 1.87052 A6 1.88011 -0.00028 0.00013 -0.00195 -0.00182 1.87829 A7 2.14495 0.00050 -0.00935 0.00008 -0.00944 2.13551 A8 2.27563 -0.00363 0.01005 -0.00144 0.00844 2.28407 A9 1.86230 0.00312 -0.00084 0.00134 0.00080 1.86310 A10 1.91216 -0.00002 -0.00175 -0.00057 -0.00292 1.90923 A11 2.18339 0.00002 -0.00045 -0.00184 -0.00369 2.17970 A12 2.18339 0.00002 -0.00045 -0.00184 -0.00369 2.17970 A13 1.86230 0.00312 -0.00084 0.00134 0.00080 1.86310 A14 2.14495 0.00050 -0.00935 0.00008 -0.00944 2.13551 A15 2.27563 -0.00363 0.01005 -0.00144 0.00844 2.28407 A16 1.89394 -0.00311 0.00164 -0.00109 0.00048 1.89442 A17 2.17084 0.00288 -0.00037 0.00321 0.00283 2.17368 A18 2.21838 0.00024 -0.00129 -0.00218 -0.00348 2.21490 A19 1.89394 -0.00311 0.00164 -0.00109 0.00048 1.89442 A20 2.17084 0.00288 -0.00037 0.00321 0.00283 2.17368 A21 2.21838 0.00024 -0.00129 -0.00218 -0.00348 2.21490 A22 1.95364 0.00115 -0.00167 0.00078 -0.00089 1.95275 A23 1.95892 0.00003 -0.00021 0.00294 0.00273 1.96164 A24 1.92684 -0.00063 0.00051 -0.00131 -0.00080 1.92604 A25 1.87084 -0.00002 -0.00033 0.00002 -0.00032 1.87052 A26 1.86939 -0.00029 0.00170 -0.00070 0.00101 1.87040 A27 1.88011 -0.00028 0.00013 -0.00195 -0.00182 1.87829 A28 1.95965 -0.00250 -0.00109 -0.00293 -0.00402 1.95563 A29 1.92903 -0.00212 0.00174 -0.00298 -0.00126 1.92777 A30 1.92903 -0.00212 0.00174 -0.00298 -0.00126 1.92777 A31 1.88027 0.00286 -0.00371 0.00307 -0.00064 1.87962 A32 1.88027 0.00286 -0.00371 0.00307 -0.00064 1.87962 A33 1.88293 0.00139 0.00505 0.00328 0.00832 1.89125 D1 0.45387 0.00105 0.05024 0.04069 0.09092 0.54479 D2 -2.71764 0.00095 0.04307 0.03916 0.08223 -2.63541 D3 2.53461 0.00102 0.05164 0.03944 0.09108 2.62568 D4 -0.63690 0.00092 0.04447 0.03791 0.08238 -0.55451 D5 -1.65081 0.00025 0.05201 0.03803 0.09003 -1.56078 D6 1.46087 0.00014 0.04484 0.03649 0.08134 1.54221 D7 3.13281 0.00015 0.00474 0.00286 0.00763 3.14044 D8 -0.10363 0.00035 -0.02829 -0.04472 -0.07295 -0.17657 D9 0.01500 0.00033 0.01026 0.00412 0.01433 0.02933 D10 3.06175 0.00053 -0.02277 -0.04346 -0.06625 2.99550 D11 -3.12449 -0.00008 0.00017 -0.00115 -0.00092 -3.12542 D12 0.01126 0.00013 -0.00375 -0.01107 -0.01480 -0.00354 D13 -0.00912 -0.00019 -0.00625 -0.00251 -0.00876 -0.01788 D14 3.12663 0.00002 -0.01016 -0.01242 -0.02263 3.10400 D15 -0.01500 -0.00033 -0.01026 -0.00412 -0.01433 -0.02933 D16 -3.13281 -0.00015 -0.00474 -0.00286 -0.00763 -3.14044 D17 -3.06175 -0.00053 0.02277 0.04346 0.06625 -2.99550 D18 0.10363 -0.00035 0.02829 0.04472 0.07295 0.17657 D19 -1.51616 -0.00011 0.01905 0.02738 0.04639 -1.46976 D20 0.58383 0.00038 0.01480 0.02725 0.04201 0.62584 D21 2.66705 -0.00061 0.02330 0.02751 0.05077 2.71782 D22 1.51616 0.00011 -0.01905 -0.02738 -0.04639 1.46976 D23 -2.66705 0.00061 -0.02330 -0.02751 -0.05077 -2.71782 D24 -0.58383 -0.00038 -0.01480 -0.02725 -0.04201 -0.62584 D25 0.00912 0.00019 0.00625 0.00251 0.00876 0.01788 D26 -3.12663 -0.00002 0.01016 0.01242 0.02263 -3.10400 D27 3.12449 0.00008 -0.00017 0.00115 0.00092 3.12542 D28 -0.01126 -0.00013 0.00375 0.01107 0.01480 0.00354 D29 -0.45387 -0.00105 -0.05024 -0.04069 -0.09092 -0.54479 D30 1.65081 -0.00025 -0.05201 -0.03803 -0.09003 1.56078 D31 -2.53461 -0.00102 -0.05164 -0.03944 -0.09108 -2.62568 D32 2.71764 -0.00095 -0.04307 -0.03916 -0.08223 2.63541 D33 -1.46087 -0.00014 -0.04484 -0.03649 -0.08134 -1.54221 D34 0.63690 -0.00092 -0.04447 -0.03791 -0.08238 0.55451 D35 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D36 -3.13555 -0.00023 0.00405 0.01024 0.01427 -3.12128 D37 3.13555 0.00023 -0.00405 -0.01024 -0.01427 3.12128 D38 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.022029 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.124533 0.001800 NO RMS Displacement 0.036119 0.001200 NO Predicted change in Energy=-2.634230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130042 0.051249 0.033542 2 6 0 -0.091960 -0.024555 1.525177 3 7 0 1.104333 0.081710 2.252740 4 6 0 0.826396 -0.024555 3.625043 5 6 0 -0.529071 -0.156131 3.743389 6 6 0 -1.099061 -0.156131 2.440077 7 1 0 -2.147091 -0.226313 2.190901 8 1 0 -1.057607 -0.226313 4.682061 9 6 0 1.895767 0.051249 4.665654 10 1 0 2.846608 -0.343105 4.301570 11 1 0 2.078920 1.078218 5.002169 12 1 0 1.616710 -0.537654 5.539816 13 6 0 2.465025 0.063403 1.657654 14 1 0 2.835327 -0.970924 1.495707 15 1 0 2.465602 0.571196 0.691182 16 1 0 3.175044 0.571196 2.313355 17 1 0 0.782797 -0.343105 -0.417436 18 1 0 -0.961338 -0.537654 -0.355018 19 1 0 -0.252787 1.078218 -0.329393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494045 0.000000 3 N 2.539576 1.404192 0.000000 4 C 3.717445 2.291902 1.404192 0.000000 5 C 3.737004 2.264695 2.224097 1.366970 0.000000 6 C 2.602578 1.366970 2.224097 2.264695 1.422502 7 H 2.966433 2.169668 3.266567 3.307431 2.243465 8 H 4.748278 3.307431 3.266567 2.169668 1.079528 9 C 5.055725 3.717445 2.539576 1.494045 2.602578 10 H 5.218431 4.055245 2.722810 2.154163 3.426621 11 H 5.533663 4.244797 3.082565 2.163655 3.147977 12 H 5.806634 4.393193 3.383934 2.134062 2.824373 13 C 3.061415 2.561925 1.485243 2.561925 3.655557 14 H 3.460661 3.076604 2.162749 3.076604 4.127364 15 H 2.727673 2.755284 2.128642 3.413130 4.337400 16 H 4.048640 3.413130 2.128642 2.755284 4.036640 17 H 1.091866 2.154163 2.722810 4.055245 4.366740 18 H 1.090339 2.134062 3.383934 4.393193 4.138762 19 H 1.096108 2.163655 3.082565 4.244797 4.264681 6 7 8 9 10 6 C 0.000000 7 H 1.079528 0.000000 8 H 2.243465 2.718980 0.000000 9 C 3.737004 4.748278 2.966433 0.000000 10 H 4.366740 5.422693 3.924450 1.091866 0.000000 11 H 4.264681 5.240630 3.412048 1.096108 1.760779 12 H 4.138762 5.047610 2.825712 1.090339 1.756061 13 C 3.655557 4.651871 4.651871 3.061415 2.702063 14 H 4.127364 5.085493 5.085493 3.460661 2.875266 15 H 4.036640 4.915498 5.382949 4.048640 3.743797 16 H 4.337400 5.382949 4.915498 2.727673 2.212875 17 H 3.426621 3.924450 5.422693 5.218431 5.150567 18 H 2.824373 2.825712 5.047610 5.806634 6.018481 19 H 3.147977 3.412048 5.240630 5.533663 5.750845 11 12 13 14 15 11 H 0.000000 12 H 1.764581 0.000000 13 C 3.516349 4.018966 0.000000 14 H 4.131152 4.245889 1.110488 0.000000 15 H 4.357891 5.045733 1.091753 1.778227 0.000000 16 H 2.947589 3.750734 1.091753 1.778227 1.770524 17 H 5.750845 6.018481 2.702063 2.875266 2.212875 18 H 6.368176 6.433925 4.018966 4.245889 3.750734 19 H 5.819141 6.368176 3.516349 4.131152 2.947589 16 17 18 19 16 H 0.000000 17 H 3.743797 0.000000 18 H 5.045733 1.756061 0.000000 19 H 4.357891 1.760779 1.764581 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025237 0.257378 2.527863 2 6 0 0.025237 -0.310506 1.145951 3 7 0 0.023159 0.501004 0.000000 4 6 0 0.025237 -0.310506 -1.145951 5 6 0 0.066944 -1.605845 -0.711251 6 6 0 0.066944 -1.605845 0.711251 7 1 0 0.112238 -2.467886 1.359490 8 1 0 0.112238 -2.467886 -1.359490 9 6 0 0.025237 0.257378 -2.527863 10 1 0 -0.501350 1.212693 -2.575283 11 1 0 1.038615 0.427134 -2.909571 12 1 0 -0.477510 -0.421759 -3.216963 13 6 0 -0.193229 1.970400 0.000000 14 1 0 -1.272250 2.232881 0.000000 15 1 0 0.258255 2.422503 0.885262 16 1 0 0.258255 2.422503 -0.885262 17 1 0 -0.501350 1.212693 2.575283 18 1 0 -0.477510 -0.421759 3.216963 19 1 0 1.038615 0.427134 2.909571 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2805466 1.9545522 1.2549110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.1861803704 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.04D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999959 -0.000000 0.000000 -0.009011 Ang= -1.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.208168555 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000274330 0.000193905 -0.000251052 2 6 0.017143144 0.002028990 0.007014902 3 7 0.009146913 -0.002642242 -0.004000312 4 6 0.006487583 0.002028990 -0.017349568 5 6 -0.004656341 -0.000385192 0.003037528 6 6 -0.005391410 -0.000385192 0.001356757 7 1 -0.000216329 -0.000644034 0.001015035 8 1 -0.000892146 -0.000644034 -0.000530254 9 6 0.000370572 0.000193905 -0.000030990 10 1 -0.000225603 -0.000909229 0.001080369 11 1 0.000021762 -0.000137271 -0.000284193 12 1 -0.000807202 0.000451602 0.000521866 13 6 -0.009573515 -0.007283793 0.004186883 14 1 -0.005095921 0.007835661 0.002228651 15 1 -0.001461591 0.000446416 0.003374690 16 1 -0.003470099 0.000446416 -0.001217864 17 1 -0.000946413 -0.000909229 -0.000567800 18 1 -0.000931175 0.000451602 0.000238396 19 1 0.000223441 -0.000137271 0.000176956 ------------------------------------------------------------------- Cartesian Forces: Max 0.017349568 RMS 0.004501631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021409970 RMS 0.003316477 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 14 15 16 17 DE= -4.04D-04 DEPred=-2.63D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.4808D-01 1.0617D+00 Trust test= 1.53D+00 RLast= 3.54D-01 DXMaxT set to 5.48D-01 ITU= 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00820 0.00941 0.01563 0.01639 Eigenvalues --- 0.02021 0.02162 0.02248 0.03599 0.06892 Eigenvalues --- 0.07047 0.07147 0.07270 0.07312 0.10714 Eigenvalues --- 0.11330 0.13201 0.15955 0.15994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.16249 Eigenvalues --- 0.16288 0.16365 0.22812 0.24388 0.24979 Eigenvalues --- 0.28654 0.31944 0.32809 0.33207 0.34429 Eigenvalues --- 0.34429 0.34437 0.34469 0.34572 0.34796 Eigenvalues --- 0.34813 0.35004 0.36077 0.36087 0.37072 Eigenvalues --- 0.41672 0.44069 0.44899 0.49570 0.56615 Eigenvalues --- 4.97815 RFO step: Lambda=-3.21372442D-04 EMin= 5.79640526D-04 Quartic linear search produced a step of 1.33884. Iteration 1 RMS(Cart)= 0.05323093 RMS(Int)= 0.00179251 Iteration 2 RMS(Cart)= 0.00203338 RMS(Int)= 0.00087381 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00087381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087381 ClnCor: largest displacement from symmetrization is 1.89D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82334 0.00042 -0.00132 -0.00080 -0.00212 2.82122 R2 2.06333 -0.00023 -0.00108 0.00167 0.00060 2.06393 R3 2.06044 0.00038 -0.00165 0.00095 -0.00070 2.05974 R4 2.07134 -0.00021 0.00232 -0.00126 0.00106 2.07240 R5 2.65354 -0.01042 0.00624 -0.00328 0.00368 2.65721 R6 2.58320 0.00468 -0.00535 0.00190 -0.00372 2.57948 R7 2.65354 -0.01042 0.00624 -0.00328 0.00368 2.65721 R8 2.80670 -0.02141 -0.00195 -0.00545 -0.00740 2.79930 R9 2.58320 0.00468 -0.00535 0.00190 -0.00372 2.57948 R10 2.82334 0.00042 -0.00132 -0.00080 -0.00212 2.82122 R11 2.68814 -0.00359 0.00448 -0.00018 0.00342 2.69156 R12 2.04001 0.00002 0.00002 -0.00006 -0.00005 2.03996 R13 2.04001 0.00002 0.00002 -0.00006 -0.00005 2.03996 R14 2.06333 -0.00023 -0.00108 0.00167 0.00060 2.06393 R15 2.07134 -0.00021 0.00232 -0.00126 0.00106 2.07240 R16 2.06044 0.00038 -0.00165 0.00095 -0.00070 2.05974 R17 2.09852 -0.00932 -0.00140 -0.00211 -0.00350 2.09502 R18 2.06311 -0.00278 -0.00319 0.00063 -0.00256 2.06055 R19 2.06311 -0.00278 -0.00319 0.00063 -0.00256 2.06055 A1 1.95275 0.00129 -0.00119 0.00288 0.00170 1.95444 A2 1.92604 -0.00086 -0.00107 -0.00147 -0.00254 1.92350 A3 1.96164 -0.00022 0.00365 -0.00342 0.00023 1.96187 A4 1.87040 -0.00026 0.00135 0.00051 0.00186 1.87227 A5 1.87052 0.00005 -0.00043 0.00065 0.00023 1.87074 A6 1.87829 -0.00002 -0.00244 0.00101 -0.00143 1.87686 A7 2.13551 0.00161 -0.01264 0.00352 -0.00975 2.12576 A8 2.28407 -0.00479 0.01130 -0.00518 0.00547 2.28955 A9 1.86310 0.00318 0.00107 0.00168 0.00396 1.86707 A10 1.90923 0.00021 -0.00391 -0.00050 -0.00670 1.90254 A11 2.17970 -0.00006 -0.00495 -0.00189 -0.01211 2.16759 A12 2.17970 -0.00006 -0.00495 -0.00189 -0.01211 2.16759 A13 1.86310 0.00318 0.00107 0.00168 0.00396 1.86707 A14 2.13551 0.00161 -0.01264 0.00352 -0.00975 2.12576 A15 2.28407 -0.00479 0.01130 -0.00518 0.00547 2.28955 A16 1.89442 -0.00328 0.00064 -0.00146 -0.00110 1.89332 A17 2.17368 0.00274 0.00379 0.00113 0.00493 2.17861 A18 2.21490 0.00055 -0.00466 0.00036 -0.00429 2.21062 A19 1.89442 -0.00328 0.00064 -0.00146 -0.00110 1.89332 A20 2.17368 0.00274 0.00379 0.00113 0.00493 2.17861 A21 2.21490 0.00055 -0.00466 0.00036 -0.00429 2.21062 A22 1.95275 0.00129 -0.00119 0.00288 0.00170 1.95444 A23 1.96164 -0.00022 0.00365 -0.00342 0.00023 1.96187 A24 1.92604 -0.00086 -0.00107 -0.00147 -0.00254 1.92350 A25 1.87052 0.00005 -0.00043 0.00065 0.00023 1.87074 A26 1.87040 -0.00026 0.00135 0.00051 0.00186 1.87227 A27 1.87829 -0.00002 -0.00244 0.00101 -0.00143 1.87686 A28 1.95563 -0.00202 -0.00538 0.00106 -0.00435 1.95129 A29 1.92777 -0.00194 -0.00168 -0.00052 -0.00222 1.92555 A30 1.92777 -0.00194 -0.00168 -0.00052 -0.00222 1.92555 A31 1.87962 0.00273 -0.00086 0.00171 0.00083 1.88045 A32 1.87962 0.00273 -0.00086 0.00171 0.00083 1.88045 A33 1.89125 0.00075 0.01114 -0.00350 0.00764 1.89889 D1 0.54479 0.00108 0.12173 0.00707 0.12879 0.67358 D2 -2.63541 0.00104 0.11009 0.00799 0.11809 -2.51731 D3 2.62568 0.00102 0.12194 0.00860 0.13053 2.75621 D4 -0.55451 0.00097 0.11030 0.00953 0.11984 -0.43468 D5 -1.56078 0.00024 0.12054 0.00658 0.12711 -1.43367 D6 1.54221 0.00020 0.10890 0.00751 0.11642 1.65863 D7 3.14044 -0.00008 0.01022 0.00208 0.01231 -3.13044 D8 -0.17657 0.00049 -0.09767 -0.02357 -0.12115 -0.29772 D9 0.02933 0.00011 0.01919 0.00151 0.02061 0.04994 D10 2.99550 0.00068 -0.08870 -0.02415 -0.11285 2.88266 D11 -3.12542 -0.00001 -0.00123 -0.00179 -0.00294 -3.12836 D12 -0.00354 0.00031 -0.01981 0.00031 -0.01950 -0.02304 D13 -0.01788 -0.00004 -0.01172 -0.00092 -0.01269 -0.03057 D14 3.10400 0.00027 -0.03030 0.00118 -0.02925 3.07475 D15 -0.02933 -0.00011 -0.01919 -0.00151 -0.02061 -0.04994 D16 -3.14044 0.00008 -0.01022 -0.00208 -0.01231 3.13044 D17 -2.99550 -0.00068 0.08870 0.02415 0.11285 -2.88266 D18 0.17657 -0.00049 0.09767 0.02357 0.12115 0.29772 D19 -1.46976 -0.00034 0.06211 0.01471 0.07641 -1.39336 D20 0.62584 0.00044 0.05625 0.01723 0.07308 0.69892 D21 2.71782 -0.00113 0.06797 0.01219 0.07974 2.79756 D22 1.46976 0.00034 -0.06211 -0.01471 -0.07641 1.39336 D23 -2.71782 0.00113 -0.06797 -0.01219 -0.07974 -2.79756 D24 -0.62584 -0.00044 -0.05625 -0.01723 -0.07308 -0.69892 D25 0.01788 0.00004 0.01172 0.00092 0.01269 0.03057 D26 -3.10400 -0.00027 0.03030 -0.00118 0.02925 -3.07475 D27 3.12542 0.00001 0.00123 0.00179 0.00294 3.12836 D28 0.00354 -0.00031 0.01981 -0.00031 0.01950 0.02304 D29 -0.54479 -0.00108 -0.12173 -0.00707 -0.12879 -0.67358 D30 1.56078 -0.00024 -0.12054 -0.00658 -0.12711 1.43367 D31 -2.62568 -0.00102 -0.12194 -0.00860 -0.13053 -2.75621 D32 2.63541 -0.00104 -0.11009 -0.00799 -0.11809 2.51731 D33 -1.54221 -0.00020 -0.10890 -0.00751 -0.11642 -1.65863 D34 0.55451 -0.00097 -0.11030 -0.00953 -0.11984 0.43468 D35 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D36 -3.12128 -0.00035 0.01910 -0.00217 0.01681 -3.10447 D37 3.12128 0.00035 -0.01910 0.00217 -0.01681 3.10447 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.021410 0.000450 NO RMS Force 0.003316 0.000300 NO Maximum Displacement 0.187227 0.001800 NO RMS Displacement 0.053552 0.001200 NO Predicted change in Energy=-4.157738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123873 0.080068 0.037268 2 6 0 -0.092294 -0.019001 1.526567 3 7 0 1.099978 0.141036 2.254644 4 6 0 0.825148 -0.019001 3.624345 5 6 0 -0.521580 -0.208529 3.741100 6 6 0 -1.092296 -0.208529 2.436131 7 1 0 -2.139194 -0.303424 2.190521 8 1 0 -1.051966 -0.303424 4.676520 9 6 0 1.897219 0.080068 4.658595 10 1 0 2.831884 -0.374828 4.323436 11 1 0 2.121423 1.118667 4.930125 12 1 0 1.592562 -0.438578 5.567564 13 6 0 2.454991 0.056820 1.662043 14 1 0 2.777986 -0.994271 1.520784 15 1 0 2.472733 0.543832 0.686610 16 1 0 3.183242 0.543832 2.311223 17 1 0 0.756746 -0.374828 -0.421470 18 1 0 -0.998105 -0.438578 -0.356126 19 1 0 -0.171033 1.118667 -0.311690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492925 0.000000 3 N 2.533434 1.406137 0.000000 4 C 3.711816 2.289622 1.406137 0.000000 5 C 3.736286 2.263705 2.227375 1.365002 0.000000 6 C 2.603012 1.365002 2.227375 2.263705 1.424310 7 H 2.974068 2.170605 3.270152 3.305158 2.242760 8 H 4.746691 3.305158 3.270152 2.170605 1.079502 9 C 5.043955 3.711816 2.533434 1.492925 2.603012 10 H 5.226344 4.062008 2.746910 2.154607 3.407711 11 H 5.482709 4.216519 3.026104 2.163256 3.187585 12 H 5.813718 4.398231 3.399121 2.130979 2.803300 13 C 3.048111 2.552012 1.481327 2.552012 3.640449 14 H 3.431591 3.031451 2.154805 3.031451 4.053928 15 H 2.716448 2.757113 2.122600 3.414908 4.343025 16 H 4.040168 3.414908 2.122600 2.757113 4.041819 17 H 1.092182 2.154607 2.746910 4.062008 4.357610 18 H 1.089969 2.130979 3.399121 4.398231 4.131253 19 H 1.096669 2.163256 3.026104 4.216519 4.278953 6 7 8 9 10 6 C 0.000000 7 H 1.079502 0.000000 8 H 2.242760 2.713347 0.000000 9 C 3.736286 4.746691 2.974068 0.000000 10 H 4.357610 5.409810 3.900521 1.092182 0.000000 11 H 4.278953 5.261238 3.486697 1.096669 1.761634 12 H 4.131253 5.034748 2.793879 1.089969 1.757224 13 C 3.640449 4.638491 4.638491 3.048111 2.722386 14 H 4.053928 5.010437 5.010437 3.431591 2.870797 15 H 4.041819 4.924374 5.390800 4.040168 3.768213 16 H 4.343025 5.390800 4.924374 2.716448 2.239731 17 H 3.407711 3.900521 5.409810 5.226344 5.178836 18 H 2.803300 2.793879 5.034748 5.813718 6.047411 19 H 3.187585 3.486697 5.261238 5.482709 5.721227 11 12 13 14 15 11 H 0.000000 12 H 1.763812 0.000000 13 C 3.452412 4.030173 0.000000 14 H 4.064380 4.253287 1.108635 0.000000 15 H 4.296658 5.056039 1.090396 1.776172 0.000000 16 H 2.883841 3.754883 1.090396 1.776172 1.773186 17 H 5.721227 6.047411 2.722386 2.870797 2.239731 18 H 6.332528 6.465419 4.030173 4.253287 3.754883 19 H 5.721187 6.332528 3.452412 4.064380 2.883841 16 17 18 19 16 H 0.000000 17 H 3.768213 0.000000 18 H 5.056039 1.757224 0.000000 19 H 4.296658 1.761634 1.763812 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040632 0.266353 2.521977 2 6 0 0.040632 -0.310047 1.144811 3 7 0 0.060678 0.506180 0.000000 4 6 0 0.040632 -0.310047 -1.144811 5 6 0 0.074038 -1.604235 -0.712155 6 6 0 0.074038 -1.604235 0.712155 7 1 0 0.128499 -2.468501 1.356674 8 1 0 0.128499 -2.468501 -1.356674 9 6 0 0.040632 0.266353 -2.521977 10 1 0 -0.577762 1.164074 -2.589418 11 1 0 1.047169 0.540042 -2.860594 12 1 0 -0.359721 -0.456565 -3.232710 13 6 0 -0.276476 1.948629 0.000000 14 1 0 -1.372516 2.115260 0.000000 15 1 0 0.133318 2.433382 0.886593 16 1 0 0.133318 2.433382 -0.886593 17 1 0 -0.577762 1.164074 2.589418 18 1 0 -0.359721 -0.456565 3.232710 19 1 0 1.047169 0.540042 2.860594 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2924282 1.9590913 1.2608718 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.5902732866 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.02D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999901 0.000000 0.000000 -0.014079 Ang= -1.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.208678615 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720091 0.000502788 -0.000552889 2 6 0.017689869 0.003980290 0.005763622 3 7 0.005692346 -0.007673365 -0.002489492 4 6 0.007777492 0.003980290 -0.016901521 5 6 -0.005180906 -0.000244031 0.002874778 6 6 -0.005628031 -0.000244031 0.001852404 7 1 -0.000078840 -0.000949608 0.000587055 8 1 -0.000484565 -0.000949608 -0.000340655 9 6 -0.000082903 0.000502788 0.000904071 10 1 -0.000064524 -0.000955557 0.001053711 11 1 0.000012741 -0.000370147 -0.000473239 12 1 -0.000798243 0.000309523 0.000448129 13 6 -0.009495213 -0.006276848 0.004152638 14 1 -0.003930328 0.006955086 0.001718890 15 1 -0.000826105 0.001224305 0.002709661 16 1 -0.002550384 0.001224305 -0.001232987 17 1 -0.000817486 -0.000955557 -0.000667973 18 1 -0.000870952 0.000309523 0.000281877 19 1 0.000356123 -0.000370147 0.000311920 ------------------------------------------------------------------- Cartesian Forces: Max 0.017689869 RMS 0.004463749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018487083 RMS 0.003041881 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -5.10D-04 DEPred=-4.16D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 9.2176D-01 1.5837D+00 Trust test= 1.23D+00 RLast= 5.28D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00820 0.00937 0.01566 0.01645 Eigenvalues --- 0.02025 0.02163 0.02232 0.03638 0.06892 Eigenvalues --- 0.07040 0.07137 0.07281 0.07326 0.10745 Eigenvalues --- 0.11370 0.13200 0.15954 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16089 0.16266 Eigenvalues --- 0.16284 0.16373 0.22801 0.23230 0.24966 Eigenvalues --- 0.28535 0.31931 0.32809 0.33212 0.34429 Eigenvalues --- 0.34429 0.34444 0.34469 0.34569 0.34794 Eigenvalues --- 0.34813 0.35009 0.36077 0.36092 0.37003 Eigenvalues --- 0.41937 0.44049 0.45454 0.49562 0.57240 Eigenvalues --- 3.50098 RFO step: Lambda=-3.19664220D-04 EMin= 6.41335044D-04 Quartic linear search produced a step of 0.39904. Iteration 1 RMS(Cart)= 0.02886825 RMS(Int)= 0.00059282 Iteration 2 RMS(Cart)= 0.00057031 RMS(Int)= 0.00037391 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00037391 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82122 0.00063 -0.00084 0.00032 -0.00052 2.82070 R2 2.06393 0.00002 0.00024 0.00092 0.00116 2.06509 R3 2.05974 0.00045 -0.00028 0.00037 0.00009 2.05983 R4 2.07240 -0.00047 0.00042 -0.00095 -0.00053 2.07188 R5 2.65721 -0.00989 0.00147 -0.00267 -0.00089 2.65633 R6 2.57948 0.00492 -0.00148 0.00163 0.00002 2.57950 R7 2.65721 -0.00989 0.00147 -0.00267 -0.00089 2.65633 R8 2.79930 -0.01849 -0.00295 -0.00158 -0.00454 2.79477 R9 2.57948 0.00492 -0.00148 0.00163 0.00002 2.57950 R10 2.82122 0.00063 -0.00084 0.00032 -0.00052 2.82070 R11 2.69156 -0.00333 0.00136 0.00057 0.00154 2.69309 R12 2.03996 0.00003 -0.00002 0.00003 0.00002 2.03998 R13 2.03996 0.00003 -0.00002 0.00003 0.00002 2.03998 R14 2.06393 0.00002 0.00024 0.00092 0.00116 2.06509 R15 2.07240 -0.00047 0.00042 -0.00095 -0.00053 2.07188 R16 2.05974 0.00045 -0.00028 0.00037 0.00009 2.05983 R17 2.09502 -0.00796 -0.00140 -0.00152 -0.00292 2.09210 R18 2.06055 -0.00189 -0.00102 0.00082 -0.00020 2.06035 R19 2.06055 -0.00189 -0.00102 0.00082 -0.00020 2.06035 A1 1.95444 0.00125 0.00068 0.00178 0.00245 1.95690 A2 1.92350 -0.00094 -0.00101 -0.00126 -0.00228 1.92122 A3 1.96187 -0.00026 0.00009 -0.00170 -0.00161 1.96026 A4 1.87227 -0.00029 0.00074 -0.00043 0.00032 1.87258 A5 1.87074 0.00006 0.00009 0.00023 0.00032 1.87106 A6 1.87686 0.00016 -0.00057 0.00147 0.00089 1.87775 A7 2.12576 0.00278 -0.00389 0.00494 0.00076 2.12652 A8 2.28955 -0.00548 0.00218 -0.00546 -0.00356 2.28599 A9 1.86707 0.00270 0.00158 0.00051 0.00263 1.86970 A10 1.90254 0.00068 -0.00267 0.00093 -0.00272 1.89982 A11 2.16759 -0.00016 -0.00483 -0.00164 -0.00870 2.15890 A12 2.16759 -0.00016 -0.00483 -0.00164 -0.00870 2.15890 A13 1.86707 0.00270 0.00158 0.00051 0.00263 1.86970 A14 2.12576 0.00278 -0.00389 0.00494 0.00076 2.12652 A15 2.28955 -0.00548 0.00218 -0.00546 -0.00356 2.28599 A16 1.89332 -0.00303 -0.00044 -0.00092 -0.00147 1.89185 A17 2.17861 0.00221 0.00197 -0.00043 0.00157 2.18018 A18 2.21062 0.00083 -0.00171 0.00148 -0.00021 2.21041 A19 1.89332 -0.00303 -0.00044 -0.00092 -0.00147 1.89185 A20 2.17861 0.00221 0.00197 -0.00043 0.00157 2.18018 A21 2.21062 0.00083 -0.00171 0.00148 -0.00021 2.21041 A22 1.95444 0.00125 0.00068 0.00178 0.00245 1.95690 A23 1.96187 -0.00026 0.00009 -0.00170 -0.00161 1.96026 A24 1.92350 -0.00094 -0.00101 -0.00126 -0.00228 1.92122 A25 1.87074 0.00006 0.00009 0.00023 0.00032 1.87106 A26 1.87227 -0.00029 0.00074 -0.00043 0.00032 1.87258 A27 1.87686 0.00016 -0.00057 0.00147 0.00089 1.87775 A28 1.95129 -0.00143 -0.00173 0.00105 -0.00069 1.95059 A29 1.92555 -0.00152 -0.00088 -0.00002 -0.00091 1.92464 A30 1.92555 -0.00152 -0.00088 -0.00002 -0.00091 1.92464 A31 1.88045 0.00236 0.00033 0.00191 0.00223 1.88269 A32 1.88045 0.00236 0.00033 0.00191 0.00223 1.88269 A33 1.89889 -0.00006 0.00305 -0.00491 -0.00186 1.89703 D1 0.67358 0.00107 0.05139 0.01479 0.06618 0.73975 D2 -2.51731 0.00107 0.04712 0.01439 0.06152 -2.45579 D3 2.75621 0.00089 0.05209 0.01456 0.06664 2.82286 D4 -0.43468 0.00090 0.04782 0.01416 0.06199 -0.37269 D5 -1.43367 0.00028 0.05072 0.01443 0.06515 -1.36851 D6 1.65863 0.00028 0.04646 0.01404 0.06050 1.71913 D7 -3.13044 -0.00041 0.00491 -0.00233 0.00257 -3.12786 D8 -0.29772 0.00079 -0.04834 -0.01034 -0.05871 -0.35643 D9 0.04994 -0.00019 0.00822 -0.00183 0.00640 0.05634 D10 2.88266 0.00100 -0.04503 -0.00983 -0.05488 2.82777 D11 -3.12836 0.00012 -0.00117 0.00137 0.00019 -3.12817 D12 -0.02304 0.00049 -0.00778 0.00502 -0.00277 -0.02581 D13 -0.03057 0.00016 -0.00506 0.00115 -0.00397 -0.03453 D14 3.07475 0.00054 -0.01167 0.00479 -0.00692 3.06783 D15 -0.04994 0.00019 -0.00822 0.00183 -0.00640 -0.05634 D16 3.13044 0.00041 -0.00491 0.00233 -0.00257 3.12786 D17 -2.88266 -0.00100 0.04503 0.00983 0.05488 -2.82777 D18 0.29772 -0.00079 0.04834 0.01034 0.05871 0.35643 D19 -1.39336 -0.00076 0.03049 0.00438 0.03460 -1.35875 D20 0.69892 0.00026 0.02916 0.00746 0.03635 0.73527 D21 2.79756 -0.00177 0.03182 0.00131 0.03286 2.83042 D22 1.39336 0.00076 -0.03049 -0.00438 -0.03460 1.35875 D23 -2.79756 0.00177 -0.03182 -0.00131 -0.03286 -2.83042 D24 -0.69892 -0.00026 -0.02916 -0.00746 -0.03635 -0.73527 D25 0.03057 -0.00016 0.00506 -0.00115 0.00397 0.03453 D26 -3.07475 -0.00054 0.01167 -0.00479 0.00692 -3.06783 D27 3.12836 -0.00012 0.00117 -0.00137 -0.00019 3.12817 D28 0.02304 -0.00049 0.00778 -0.00502 0.00277 0.02581 D29 -0.67358 -0.00107 -0.05139 -0.01479 -0.06618 -0.73975 D30 1.43367 -0.00028 -0.05072 -0.01443 -0.06515 1.36851 D31 -2.75621 -0.00089 -0.05209 -0.01456 -0.06664 -2.82286 D32 2.51731 -0.00107 -0.04712 -0.01439 -0.06152 2.45579 D33 -1.65863 -0.00028 -0.04646 -0.01404 -0.06050 -1.71913 D34 0.43468 -0.00090 -0.04782 -0.01416 -0.06199 0.37269 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -3.10447 -0.00041 0.00671 -0.00368 0.00298 -3.10149 D37 3.10447 0.00041 -0.00671 0.00368 -0.00298 3.10149 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018487 0.000450 NO RMS Force 0.003042 0.000300 NO Maximum Displacement 0.103362 0.001800 NO RMS Displacement 0.028917 0.001200 NO Predicted change in Energy=-2.281067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124674 0.095982 0.038220 2 6 0 -0.087814 -0.015574 1.526239 3 7 0 1.100470 0.167792 2.254429 4 6 0 0.828431 -0.015574 3.621278 5 6 0 -0.513919 -0.233954 3.738193 6 6 0 -1.084960 -0.233954 2.432479 7 1 0 -2.130069 -0.345639 2.186275 8 1 0 -1.042654 -0.345639 4.672703 9 6 0 1.895976 0.095982 4.658536 10 1 0 2.823960 -0.390435 4.347971 11 1 0 2.139613 1.138543 4.894714 12 1 0 1.572003 -0.383881 5.582066 13 6 0 2.451191 0.050230 1.663705 14 1 0 2.751160 -1.007341 1.532516 15 1 0 2.478468 0.529619 0.684844 16 1 0 3.188432 0.529619 2.308212 17 1 0 0.733352 -0.390435 -0.432309 18 1 0 -1.022711 -0.383881 -0.350875 19 1 0 -0.132684 1.138543 -0.301007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492649 0.000000 3 N 2.533321 1.405668 0.000000 4 C 3.709333 2.286633 1.405668 0.000000 5 C 3.734993 2.263183 2.229171 1.365014 0.000000 6 C 2.600669 1.365014 2.229171 2.263183 1.425124 7 H 2.971662 2.171497 3.271794 3.304678 2.243405 8 H 4.745118 3.304678 3.271794 2.171497 1.079510 9 C 5.042851 3.709333 2.533321 1.492649 2.600669 10 H 5.244521 4.071992 2.768565 2.156558 3.396727 11 H 5.458888 4.200005 2.998880 2.161672 3.203517 12 H 5.817491 4.397769 3.405855 2.129140 2.788084 13 C 3.046206 2.543574 1.478927 2.543574 3.629895 14 H 3.423545 3.007227 2.151017 3.007227 4.015455 15 H 2.717077 2.755174 2.119764 3.412111 4.342852 16 H 4.039501 3.412111 2.119764 2.755174 4.041694 17 H 1.092798 2.156558 2.768565 4.071992 4.355830 18 H 1.090015 2.129140 3.405855 4.397769 4.123327 19 H 1.096391 2.161672 2.998880 4.200005 4.283016 6 7 8 9 10 6 C 0.000000 7 H 1.079510 0.000000 8 H 2.243405 2.713815 0.000000 9 C 3.734993 4.745118 2.971662 0.000000 10 H 4.355830 5.405307 3.880485 1.092798 0.000000 11 H 4.283016 5.269595 3.518368 1.096391 1.762110 12 H 4.123327 5.023763 2.768544 1.090015 1.757962 13 C 3.629895 4.627930 4.627930 3.046206 2.745620 14 H 4.015455 4.969069 4.969069 3.423545 2.883168 15 H 4.041694 4.925341 5.391419 4.039501 3.792673 16 H 4.342852 5.391419 4.925341 2.717077 2.267148 17 H 3.396727 3.880485 5.405307 5.244521 5.217444 18 H 2.788084 2.768544 5.023763 5.817491 6.072567 19 H 3.203517 3.518368 5.269595 5.458888 5.717737 11 12 13 14 15 11 H 0.000000 12 H 1.764202 0.000000 13 C 3.423584 4.039180 0.000000 14 H 4.035243 4.263562 1.107090 0.000000 15 H 4.267156 5.063491 1.090288 1.776277 0.000000 16 H 2.856712 3.763701 1.090288 1.776277 1.771828 17 H 5.717737 6.072567 2.745620 2.883168 2.267148 18 H 6.311440 6.475517 4.039180 4.263562 3.763701 19 H 5.670877 6.311440 3.423584 4.035243 2.856712 16 17 18 19 16 H 0.000000 17 H 3.792673 0.000000 18 H 5.063491 1.757962 0.000000 19 H 4.267156 1.762110 1.764202 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049525 0.267443 2.521425 2 6 0 0.049525 -0.305984 1.143317 3 7 0 0.074350 0.511398 0.000000 4 6 0 0.049525 -0.305984 -1.143317 5 6 0 0.083694 -1.600799 -0.712562 6 6 0 0.083694 -1.600799 0.712562 7 1 0 0.141233 -2.465004 1.356908 8 1 0 0.141233 -2.465004 -1.356908 9 6 0 0.049525 0.267443 -2.521425 10 1 0 -0.617213 1.128864 -2.608722 11 1 0 1.047152 0.596397 -2.835439 12 1 0 -0.291432 -0.480052 -3.237758 13 6 0 -0.327770 1.934607 0.000000 14 1 0 -1.428828 2.050011 0.000000 15 1 0 0.061294 2.437114 0.885914 16 1 0 0.061294 2.437114 -0.885914 17 1 0 -0.617213 1.128864 2.608722 18 1 0 -0.291432 -0.480052 3.237758 19 1 0 1.047152 0.596397 2.835439 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3038797 1.9581809 1.2639165 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.7895814216 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.03D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999959 -0.000000 -0.000000 -0.009073 Ang= -1.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.209027234 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000505513 0.000263675 -0.000533629 2 6 0.015683594 0.004367491 0.005180194 3 7 0.004940660 -0.009643057 -0.002160749 4 6 0.006843839 0.004367491 -0.015032346 5 6 -0.004699359 -0.000202627 0.002414895 6 6 -0.004963449 -0.000202627 0.001811039 7 1 -0.000022194 -0.000896151 0.000473869 8 1 -0.000363003 -0.000896151 -0.000305407 9 6 0.000048628 0.000263675 0.000733443 10 1 -0.000155838 -0.000823684 0.000967200 11 1 0.000107626 -0.000284078 -0.000351528 12 1 -0.000731078 0.000367710 0.000315544 13 6 -0.008644431 -0.004445562 0.003780557 14 1 -0.003363057 0.006258856 0.001470800 15 1 -0.000710980 0.001122546 0.002410618 16 1 -0.002252657 0.001122546 -0.001114501 17 1 -0.000815957 -0.000823684 -0.000542196 18 1 -0.000728004 0.000367710 0.000322571 19 1 0.000331173 -0.000284078 0.000159624 ------------------------------------------------------------------- Cartesian Forces: Max 0.015683594 RMS 0.004075719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016611315 RMS 0.002738553 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -3.49D-04 DEPred=-2.28D-04 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 1.5502D+00 7.9012D-01 Trust test= 1.53D+00 RLast= 2.63D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00820 0.01278 0.01567 0.01657 Eigenvalues --- 0.02026 0.02164 0.02181 0.03642 0.06892 Eigenvalues --- 0.07038 0.07136 0.07293 0.07341 0.10746 Eigenvalues --- 0.10839 0.13185 0.15765 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16018 0.16206 Eigenvalues --- 0.16289 0.16367 0.22525 0.22834 0.24960 Eigenvalues --- 0.26469 0.28555 0.32809 0.32909 0.34201 Eigenvalues --- 0.34429 0.34429 0.34469 0.34487 0.34743 Eigenvalues --- 0.34813 0.34856 0.35337 0.36077 0.36207 Eigenvalues --- 0.39397 0.43684 0.44032 0.49559 0.53877 Eigenvalues --- 1.64657 RFO step: Lambda=-6.21635525D-04 EMin= 6.78691221D-04 Quartic linear search produced a step of 1.31539. Iteration 1 RMS(Cart)= 0.03357810 RMS(Int)= 0.00072984 Iteration 2 RMS(Cart)= 0.00081338 RMS(Int)= 0.00027614 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00027614 ClnCor: largest displacement from symmetrization is 1.63D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82070 0.00060 -0.00068 0.00176 0.00107 2.82177 R2 2.06509 -0.00004 0.00153 0.00085 0.00238 2.06747 R3 2.05983 0.00032 0.00012 0.00055 0.00066 2.06049 R4 2.07188 -0.00032 -0.00069 -0.00138 -0.00207 2.06981 R5 2.65633 -0.00901 -0.00117 -0.00805 -0.00898 2.64734 R6 2.57950 0.00436 0.00003 0.00451 0.00445 2.58395 R7 2.65633 -0.00901 -0.00117 -0.00805 -0.00898 2.64734 R8 2.79477 -0.01661 -0.00597 -0.00469 -0.01066 2.78411 R9 2.57950 0.00436 0.00003 0.00451 0.00445 2.58395 R10 2.82070 0.00060 -0.00068 0.00176 0.00107 2.82177 R11 2.69309 -0.00308 0.00202 -0.00118 0.00055 2.69365 R12 2.03998 0.00001 0.00002 -0.00010 -0.00008 2.03990 R13 2.03998 0.00001 0.00002 -0.00010 -0.00008 2.03990 R14 2.06509 -0.00004 0.00153 0.00085 0.00238 2.06747 R15 2.07188 -0.00032 -0.00069 -0.00138 -0.00207 2.06981 R16 2.05983 0.00032 0.00012 0.00055 0.00066 2.06049 R17 2.09210 -0.00706 -0.00384 -0.00321 -0.00705 2.08505 R18 2.06035 -0.00169 -0.00027 0.00159 0.00132 2.06166 R19 2.06035 -0.00169 -0.00027 0.00159 0.00132 2.06166 A1 1.95690 0.00105 0.00323 0.00266 0.00590 1.96280 A2 1.92122 -0.00090 -0.00299 -0.00269 -0.00569 1.91553 A3 1.96026 -0.00008 -0.00212 -0.00095 -0.00308 1.95718 A4 1.87258 -0.00022 0.00042 -0.00134 -0.00092 1.87167 A5 1.87106 0.00002 0.00042 0.00034 0.00075 1.87182 A6 1.87775 0.00011 0.00118 0.00203 0.00319 1.88094 A7 2.12652 0.00233 0.00100 0.01161 0.01239 2.13891 A8 2.28599 -0.00475 -0.00468 -0.01197 -0.01686 2.26913 A9 1.86970 0.00242 0.00346 0.00045 0.00433 1.87403 A10 1.89982 0.00064 -0.00358 0.00346 -0.00085 1.89896 A11 2.15890 -0.00004 -0.01144 0.00357 -0.00945 2.14945 A12 2.15890 -0.00004 -0.01144 0.00357 -0.00945 2.14945 A13 1.86970 0.00242 0.00346 0.00045 0.00433 1.87403 A14 2.12652 0.00233 0.00100 0.01161 0.01239 2.13891 A15 2.28599 -0.00475 -0.00468 -0.01197 -0.01686 2.26913 A16 1.89185 -0.00272 -0.00194 -0.00193 -0.00393 1.88792 A17 2.18018 0.00194 0.00206 -0.00122 0.00086 2.18104 A18 2.21041 0.00079 -0.00027 0.00356 0.00331 2.21372 A19 1.89185 -0.00272 -0.00194 -0.00193 -0.00393 1.88792 A20 2.18018 0.00194 0.00206 -0.00122 0.00086 2.18104 A21 2.21041 0.00079 -0.00027 0.00356 0.00331 2.21372 A22 1.95690 0.00105 0.00323 0.00266 0.00590 1.96280 A23 1.96026 -0.00008 -0.00212 -0.00095 -0.00308 1.95718 A24 1.92122 -0.00090 -0.00299 -0.00269 -0.00569 1.91553 A25 1.87106 0.00002 0.00042 0.00034 0.00075 1.87182 A26 1.87258 -0.00022 0.00042 -0.00134 -0.00092 1.87167 A27 1.87775 0.00011 0.00118 0.00203 0.00319 1.88094 A28 1.95059 -0.00127 -0.00091 0.00305 0.00213 1.95272 A29 1.92464 -0.00136 -0.00120 -0.00015 -0.00138 1.92326 A30 1.92464 -0.00136 -0.00120 -0.00015 -0.00138 1.92326 A31 1.88269 0.00210 0.00294 0.00400 0.00693 1.88962 A32 1.88269 0.00210 0.00294 0.00400 0.00693 1.88962 A33 1.89703 -0.00005 -0.00245 -0.01101 -0.01349 1.88354 D1 0.73975 0.00101 0.08705 -0.01721 0.06984 0.80960 D2 -2.45579 0.00101 0.08093 -0.01461 0.06632 -2.38947 D3 2.82286 0.00081 0.08766 -0.01898 0.06866 2.89152 D4 -0.37269 0.00081 0.08154 -0.01638 0.06514 -0.30755 D5 -1.36851 0.00028 0.08570 -0.01888 0.06683 -1.30168 D6 1.71913 0.00028 0.07958 -0.01628 0.06331 1.78244 D7 -3.12786 -0.00046 0.00339 -0.00599 -0.00262 -3.13048 D8 -0.35643 0.00103 -0.07723 0.02337 -0.05395 -0.41039 D9 0.05634 -0.00026 0.00842 -0.00760 0.00088 0.05723 D10 2.82777 0.00123 -0.07219 0.02177 -0.05046 2.77732 D11 -3.12817 0.00017 0.00025 0.00211 0.00228 -3.12589 D12 -0.02581 0.00049 -0.00364 0.01316 0.00948 -0.01633 D13 -0.03453 0.00021 -0.00522 0.00476 -0.00052 -0.03505 D14 3.06783 0.00052 -0.00911 0.01581 0.00668 3.07451 D15 -0.05634 0.00026 -0.00842 0.00760 -0.00088 -0.05723 D16 3.12786 0.00046 -0.00339 0.00599 0.00262 3.13048 D17 -2.82777 -0.00123 0.07219 -0.02177 0.05046 -2.77732 D18 0.35643 -0.00103 0.07723 -0.02337 0.05395 0.41039 D19 -1.35875 -0.00092 0.04552 -0.01681 0.02842 -1.33033 D20 0.73527 -0.00002 0.04781 -0.00987 0.03765 0.77292 D21 2.83042 -0.00183 0.04322 -0.02376 0.01919 2.84961 D22 1.35875 0.00092 -0.04552 0.01681 -0.02842 1.33033 D23 -2.83042 0.00183 -0.04322 0.02376 -0.01919 -2.84961 D24 -0.73527 0.00002 -0.04781 0.00987 -0.03765 -0.77292 D25 0.03453 -0.00021 0.00522 -0.00476 0.00052 0.03505 D26 -3.06783 -0.00052 0.00911 -0.01581 -0.00668 -3.07451 D27 3.12817 -0.00017 -0.00025 -0.00211 -0.00228 3.12589 D28 0.02581 -0.00049 0.00364 -0.01316 -0.00948 0.01633 D29 -0.73975 -0.00101 -0.08705 0.01721 -0.06984 -0.80960 D30 1.36851 -0.00028 -0.08570 0.01888 -0.06683 1.30168 D31 -2.82286 -0.00081 -0.08766 0.01898 -0.06866 -2.89152 D32 2.45579 -0.00101 -0.08093 0.01461 -0.06632 2.38947 D33 -1.71913 -0.00028 -0.07958 0.01628 -0.06331 -1.78244 D34 0.37269 -0.00081 -0.08154 0.01638 -0.06514 0.30755 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -3.10149 -0.00035 0.00391 -0.01115 -0.00729 -3.10879 D37 3.10149 0.00035 -0.00391 0.01115 0.00729 3.10879 D38 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016611 0.000450 NO RMS Force 0.002739 0.000300 NO Maximum Displacement 0.111996 0.001800 NO RMS Displacement 0.033565 0.001200 NO Predicted change in Energy=-5.167277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132071 0.112426 0.037558 2 6 0 -0.073475 -0.010309 1.524568 3 7 0 1.107289 0.189701 2.251447 4 6 0 0.839392 -0.010309 3.611884 5 6 0 -0.500298 -0.256070 3.732396 6 6 0 -1.071457 -0.256070 2.426413 7 1 0 -2.112539 -0.391585 2.175349 8 1 0 -1.022731 -0.391585 4.667249 9 6 0 1.891440 0.112426 4.664417 10 1 0 2.814511 -0.409740 4.395634 11 1 0 2.155371 1.156461 4.864434 12 1 0 1.532699 -0.324615 5.596725 13 6 0 2.450141 0.039969 1.664164 14 1 0 2.729626 -1.020385 1.541934 15 1 0 2.488339 0.518789 0.684613 16 1 0 3.195303 0.518789 2.301121 17 1 0 0.691940 -0.409740 -0.457728 18 1 0 -1.060157 -0.324615 -0.331969 19 1 0 -0.099754 1.156461 -0.292020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493216 0.000000 3 N 2.538364 1.400915 0.000000 4 C 3.706024 2.278205 1.400915 0.000000 5 C 3.731382 2.262097 2.230752 1.367367 0.000000 6 C 2.593235 1.367367 2.230752 2.262097 1.425417 7 H 2.957436 2.174090 3.272762 3.304982 2.245458 8 H 4.741449 3.304982 3.272762 2.174090 1.079467 9 C 5.049993 3.706024 2.538364 1.493216 2.593235 10 H 5.286571 4.091825 2.805615 2.162153 3.384000 11 H 5.442530 4.181365 2.976710 2.159174 3.213928 12 H 5.819519 4.388742 3.411214 2.125807 2.759257 13 C 3.052690 2.527974 1.473287 2.527974 3.615289 14 H 3.425744 2.979587 2.144691 2.979587 3.976772 15 H 2.729535 2.747428 2.114372 3.401160 4.338357 16 H 4.044782 3.401160 2.114372 2.747428 4.038121 17 H 1.094057 2.162153 2.805615 4.091825 4.359150 18 H 1.090367 2.125807 3.411214 4.388742 4.103316 19 H 1.095296 2.159174 2.976710 4.181365 4.283877 6 7 8 9 10 6 C 0.000000 7 H 1.079467 0.000000 8 H 2.245458 2.719788 0.000000 9 C 3.731382 4.741449 2.957436 0.000000 10 H 4.359150 5.404241 3.846886 1.094057 0.000000 11 H 4.283877 5.276617 3.540573 1.095296 1.762732 12 H 4.103316 4.999806 2.720043 1.090367 1.758667 13 C 3.615289 4.611464 4.611464 3.052690 2.792120 14 H 3.976772 4.923735 4.923735 3.425744 2.919538 15 H 4.038121 4.921296 5.386816 4.044782 3.839302 16 H 4.338357 5.386816 4.921296 2.729535 2.322533 17 H 3.384000 3.846886 5.404241 5.286571 5.297210 18 H 2.759257 2.720043 4.999806 5.819519 6.113144 19 H 3.213928 3.540573 5.276617 5.442530 5.737598 11 12 13 14 15 11 H 0.000000 12 H 1.765661 0.000000 13 C 3.402231 4.054585 0.000000 14 H 4.013407 4.284631 1.103361 0.000000 15 H 4.241274 5.074784 1.090985 1.778280 0.000000 16 H 2.838778 3.786370 1.090985 1.778280 1.764340 17 H 5.737598 6.113144 2.792120 2.919538 2.322533 18 H 6.287751 6.470882 4.054585 4.284631 3.786370 19 H 5.628020 6.287751 3.402231 4.013407 2.838778 16 17 18 19 16 H 0.000000 17 H 3.839302 0.000000 18 H 5.074784 1.758667 0.000000 19 H 4.241274 1.762732 1.765661 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059526 0.261451 2.524996 2 6 0 0.059526 -0.294421 1.139102 3 7 0 0.080043 0.520801 0.000000 4 6 0 0.059526 -0.294421 -1.139102 5 6 0 0.101507 -1.592927 -0.712708 6 6 0 0.101507 -1.592927 0.712708 7 1 0 0.157732 -2.455040 1.359894 8 1 0 0.157732 -2.455040 -1.359894 9 6 0 0.059526 0.261451 -2.524996 10 1 0 -0.660268 1.076055 -2.648605 11 1 0 1.042097 0.649651 -2.814010 12 1 0 -0.211674 -0.519970 -3.235441 13 6 0 -0.389607 1.917226 0.000000 14 1 0 -1.491145 1.980618 0.000000 15 1 0 -0.016995 2.439897 0.882170 16 1 0 -0.016995 2.439897 -0.882170 17 1 0 -0.660268 1.076055 2.648605 18 1 0 -0.211674 -0.519970 3.235441 19 1 0 1.042097 0.649651 2.814010 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3257994 1.9529801 1.2670199 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0749067684 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.08D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999935 -0.000000 -0.000000 -0.011444 Ang= -1.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.209734608 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000891352 -0.000552538 -0.000152992 2 6 0.008681353 0.003387449 0.003871156 3 7 0.005322175 -0.010393117 -0.002327601 4 6 0.003051272 0.003387449 -0.009002305 5 6 -0.002763788 -0.000128260 0.000955472 6 6 -0.002577846 -0.000128260 0.001380639 7 1 -0.000011612 -0.000483522 0.000464088 8 1 -0.000348637 -0.000483522 -0.000306537 9 6 0.000717459 -0.000552538 -0.000550606 10 1 -0.000485326 -0.000448175 0.000680435 11 1 0.000400809 0.000177420 0.000055846 12 1 -0.000529152 0.000661088 0.000040166 13 6 -0.005831691 0.000395804 0.002550433 14 1 -0.002529585 0.004560360 0.001106289 15 1 -0.000929901 0.000105015 0.001959667 16 1 -0.002070170 0.000105015 -0.000647615 17 1 -0.000829086 -0.000448175 -0.000105590 18 1 -0.000388726 0.000661088 0.000361259 19 1 0.000231099 0.000177420 -0.000332205 ------------------------------------------------------------------- Cartesian Forces: Max 0.010393117 RMS 0.002803013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012860887 RMS 0.001980021 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -7.07D-04 DEPred=-5.17D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 1.5502D+00 8.0455D-01 Trust test= 1.37D+00 RLast= 2.68D-01 DXMaxT set to 9.22D-01 ITU= 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00820 0.01568 0.01621 0.01962 Eigenvalues --- 0.02024 0.02165 0.02479 0.03625 0.06892 Eigenvalues --- 0.07025 0.07117 0.07326 0.07376 0.09905 Eigenvalues --- 0.10721 0.13173 0.15431 0.15983 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16039 0.16253 Eigenvalues --- 0.16331 0.16395 0.21186 0.21946 0.22824 Eigenvalues --- 0.24954 0.28340 0.32809 0.32811 0.34036 Eigenvalues --- 0.34429 0.34429 0.34469 0.34487 0.34687 Eigenvalues --- 0.34813 0.34830 0.35175 0.36077 0.36175 Eigenvalues --- 0.38778 0.43375 0.43998 0.49558 0.52907 Eigenvalues --- 1.21684 RFO step: Lambda=-5.63774866D-04 EMin= 6.15087361D-04 Quartic linear search produced a step of 0.76762. Iteration 1 RMS(Cart)= 0.06036499 RMS(Int)= 0.00301421 Iteration 2 RMS(Cart)= 0.00320527 RMS(Int)= 0.00008919 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00008900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008900 ClnCor: largest displacement from symmetrization is 5.45D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82177 0.00022 0.00082 -0.00145 -0.00063 2.82114 R2 2.06747 -0.00036 0.00183 0.00152 0.00335 2.07082 R3 2.06049 -0.00006 0.00051 -0.00087 -0.00036 2.06013 R4 2.06981 0.00028 -0.00159 0.00056 -0.00103 2.06878 R5 2.64734 -0.00631 -0.00689 0.00071 -0.00612 2.64122 R6 2.58395 0.00246 0.00341 0.00004 0.00343 2.58738 R7 2.64734 -0.00631 -0.00689 0.00071 -0.00612 2.64122 R8 2.78411 -0.01286 -0.00818 0.01041 0.00223 2.78633 R9 2.58395 0.00246 0.00341 0.00004 0.00343 2.58738 R10 2.82177 0.00022 0.00082 -0.00145 -0.00063 2.82114 R11 2.69365 -0.00242 0.00042 -0.00041 -0.00007 2.69358 R12 2.03990 -0.00004 -0.00006 -0.00012 -0.00018 2.03972 R13 2.03990 -0.00004 -0.00006 -0.00012 -0.00018 2.03972 R14 2.06747 -0.00036 0.00183 0.00152 0.00335 2.07082 R15 2.06981 0.00028 -0.00159 0.00056 -0.00103 2.06878 R16 2.06049 -0.00006 0.00051 -0.00087 -0.00036 2.06013 R17 2.08505 -0.00515 -0.00541 0.00634 0.00093 2.08598 R18 2.06166 -0.00175 0.00101 0.00298 0.00399 2.06566 R19 2.06166 -0.00175 0.00101 0.00298 0.00399 2.06566 A1 1.96280 0.00050 0.00453 -0.00246 0.00207 1.96487 A2 1.91553 -0.00068 -0.00437 -0.00482 -0.00919 1.90634 A3 1.95718 0.00039 -0.00236 0.00422 0.00185 1.95904 A4 1.87167 0.00001 -0.00070 0.00138 0.00068 1.87235 A5 1.87182 -0.00007 0.00058 0.00004 0.00061 1.87243 A6 1.88094 -0.00018 0.00245 0.00181 0.00425 1.88520 A7 2.13891 0.00004 0.00951 -0.00158 0.00784 2.14675 A8 2.26913 -0.00179 -0.01294 0.00339 -0.00963 2.25950 A9 1.87403 0.00175 0.00332 -0.00205 0.00140 1.87543 A10 1.89896 0.00021 -0.00066 0.00234 0.00145 1.90041 A11 2.14945 0.00027 -0.00725 0.00420 -0.00352 2.14593 A12 2.14945 0.00027 -0.00725 0.00420 -0.00352 2.14593 A13 1.87403 0.00175 0.00332 -0.00205 0.00140 1.87543 A14 2.13891 0.00004 0.00951 -0.00158 0.00784 2.14675 A15 2.26913 -0.00179 -0.01294 0.00339 -0.00963 2.25950 A16 1.88792 -0.00184 -0.00302 0.00105 -0.00199 1.88593 A17 2.18104 0.00145 0.00066 -0.00400 -0.00336 2.17768 A18 2.21372 0.00040 0.00254 0.00310 0.00562 2.21935 A19 1.88792 -0.00184 -0.00302 0.00105 -0.00199 1.88593 A20 2.18104 0.00145 0.00066 -0.00400 -0.00336 2.17768 A21 2.21372 0.00040 0.00254 0.00310 0.00562 2.21935 A22 1.96280 0.00050 0.00453 -0.00246 0.00207 1.96487 A23 1.95718 0.00039 -0.00236 0.00422 0.00185 1.95904 A24 1.91553 -0.00068 -0.00437 -0.00482 -0.00919 1.90634 A25 1.87182 -0.00007 0.00058 0.00004 0.00061 1.87243 A26 1.87167 0.00001 -0.00070 0.00138 0.00068 1.87235 A27 1.88094 -0.00018 0.00245 0.00181 0.00425 1.88520 A28 1.95272 -0.00130 0.00163 0.00297 0.00459 1.95731 A29 1.92326 -0.00113 -0.00106 0.00168 0.00060 1.92386 A30 1.92326 -0.00113 -0.00106 0.00168 0.00060 1.92386 A31 1.88962 0.00153 0.00532 -0.00222 0.00309 1.89270 A32 1.88962 0.00153 0.00532 -0.00222 0.00309 1.89270 A33 1.88354 0.00065 -0.01036 -0.00221 -0.01260 1.87094 D1 0.80960 0.00086 0.05361 0.08070 0.13431 0.94391 D2 -2.38947 0.00080 0.05091 0.07427 0.12518 -2.26429 D3 2.89152 0.00073 0.05271 0.07760 0.13031 3.02183 D4 -0.30755 0.00067 0.05001 0.07117 0.12118 -0.18637 D5 -1.30168 0.00030 0.05130 0.07936 0.13066 -1.17102 D6 1.78244 0.00024 0.04860 0.07293 0.12153 1.90396 D7 -3.13048 -0.00035 -0.00201 -0.00987 -0.01194 3.14077 D8 -0.41039 0.00144 -0.04142 0.01608 -0.02543 -0.43582 D9 0.05723 -0.00021 0.00068 -0.00487 -0.00416 0.05307 D10 2.77732 0.00158 -0.03873 0.02107 -0.01766 2.75966 D11 -3.12589 0.00024 0.00175 0.00872 0.01039 -3.11549 D12 -0.01633 0.00033 0.00728 0.01354 0.02074 0.00441 D13 -0.03505 0.00016 -0.00040 0.00303 0.00260 -0.03245 D14 3.07451 0.00025 0.00513 0.00784 0.01295 3.08745 D15 -0.05723 0.00021 -0.00068 0.00487 0.00416 -0.05307 D16 3.13048 0.00035 0.00201 0.00987 0.01194 -3.14077 D17 -2.77732 -0.00158 0.03873 -0.02107 0.01766 -2.75966 D18 0.41039 -0.00144 0.04142 -0.01608 0.02543 0.43582 D19 -1.33033 -0.00102 0.02182 -0.01459 0.00711 -1.32322 D20 0.77292 -0.00071 0.02890 -0.01428 0.01450 0.78742 D21 2.84961 -0.00132 0.01473 -0.01490 -0.00028 2.84932 D22 1.33033 0.00102 -0.02182 0.01459 -0.00711 1.32322 D23 -2.84961 0.00132 -0.01473 0.01490 0.00028 -2.84932 D24 -0.77292 0.00071 -0.02890 0.01428 -0.01450 -0.78742 D25 0.03505 -0.00016 0.00040 -0.00303 -0.00260 0.03245 D26 -3.07451 -0.00025 -0.00513 -0.00784 -0.01295 -3.08745 D27 3.12589 -0.00024 -0.00175 -0.00872 -0.01039 3.11549 D28 0.01633 -0.00033 -0.00728 -0.01354 -0.02074 -0.00441 D29 -0.80960 -0.00086 -0.05361 -0.08070 -0.13431 -0.94391 D30 1.30168 -0.00030 -0.05130 -0.07936 -0.13066 1.17102 D31 -2.89152 -0.00073 -0.05271 -0.07760 -0.13031 -3.02183 D32 2.38947 -0.00080 -0.05091 -0.07427 -0.12518 2.26429 D33 -1.78244 -0.00024 -0.04860 -0.07293 -0.12153 -1.90396 D34 0.30755 -0.00067 -0.05001 -0.07117 -0.12118 0.18637 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 -3.10879 -0.00012 -0.00560 -0.00476 -0.01045 -3.11923 D37 3.10879 0.00012 0.00560 0.00476 0.01045 3.11923 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012861 0.000450 NO RMS Force 0.001980 0.000300 NO Maximum Displacement 0.222465 0.001800 NO RMS Displacement 0.060416 0.001200 NO Predicted change in Energy=-4.906093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139725 0.125728 0.039144 2 6 0 -0.065445 -0.017497 1.523285 3 7 0 1.109108 0.194311 2.250652 4 6 0 0.845785 -0.017497 3.606858 5 6 0 -0.490639 -0.289369 3.728151 6 6 0 -1.061782 -0.289369 2.422203 7 1 0 -2.097273 -0.450175 2.163467 8 1 0 -1.003643 -0.450175 4.664106 9 6 0 1.885080 0.125728 4.668960 10 1 0 2.775975 -0.480656 4.470360 11 1 0 2.216885 1.162282 4.787020 12 1 0 1.472828 -0.206892 5.621793 13 6 0 2.453575 0.050362 1.662662 14 1 0 2.741542 -1.007801 1.536723 15 1 0 2.492837 0.538142 0.685221 16 1 0 3.197910 0.538142 2.297405 17 1 0 0.610913 -0.480656 -0.480164 18 1 0 -1.119209 -0.206892 -0.305027 19 1 0 -0.001152 1.162282 -0.284631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492885 0.000000 3 N 2.540680 1.397676 0.000000 4 C 3.704096 2.274119 1.397676 0.000000 5 C 3.728836 2.261888 2.230727 1.369181 0.000000 6 C 2.588719 1.369181 2.230727 2.261888 1.425379 7 H 2.945574 2.173791 3.271672 3.306385 2.248414 8 H 4.740073 3.306385 3.271672 2.173791 1.079372 9 C 5.053220 3.704096 2.540680 1.492885 2.588719 10 H 5.338978 4.119882 2.856769 2.164667 3.355329 11 H 5.400961 4.153657 2.932116 2.159762 3.249489 12 H 5.820390 4.381771 3.414360 2.118730 2.729082 13 C 3.060506 2.523785 1.474465 2.523785 3.612487 14 H 3.439379 2.976585 2.149328 2.976585 3.970579 15 H 2.741876 2.748798 2.117427 3.399629 4.341120 16 H 4.050880 3.399629 2.117427 2.748798 4.041930 17 H 1.095828 2.164667 2.856769 4.119882 4.354299 18 H 1.090174 2.118730 3.414360 4.381771 4.082699 19 H 1.094750 2.159762 2.932116 4.153657 4.295266 6 7 8 9 10 6 C 0.000000 7 H 1.079372 0.000000 8 H 2.248414 2.729326 0.000000 9 C 3.728836 4.740073 2.945574 0.000000 10 H 4.354299 5.391774 3.784704 1.095828 0.000000 11 H 4.295266 5.300472 3.603738 1.094750 1.764115 12 H 4.082699 4.976427 2.666320 1.090174 1.760381 13 C 3.612487 4.605601 4.605601 3.060506 2.875602 14 H 3.970579 4.910996 4.910996 3.439379 2.980821 15 H 4.041930 4.922508 5.388290 4.050880 3.930062 16 H 4.341120 5.388290 4.922508 2.741876 2.436742 17 H 3.355329 3.784704 5.391774 5.338978 5.403256 18 H 2.729082 2.666320 4.976427 5.820390 6.168608 19 H 3.249489 3.603738 5.300472 5.400961 5.746444 11 12 13 14 15 11 H 0.000000 12 H 1.767797 0.000000 13 C 3.324756 4.086902 0.000000 14 H 3.943217 4.351884 1.103854 0.000000 15 H 4.158179 5.095610 1.093098 1.782372 0.000000 16 H 2.747752 3.818709 1.093098 1.782372 1.759621 17 H 5.746444 6.168608 2.875602 2.980821 2.436742 18 H 6.239639 6.468837 4.086902 4.351884 3.818709 19 H 5.535461 6.239639 3.324756 3.943217 2.747752 16 17 18 19 16 H 0.000000 17 H 3.930062 0.000000 18 H 5.095610 1.760381 0.000000 19 H 4.158179 1.764115 1.767797 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066795 0.258489 2.526610 2 6 0 0.066795 -0.287272 1.137059 3 7 0 0.065254 0.525496 -0.000000 4 6 0 0.066795 -0.287272 -1.137059 5 6 0 0.138539 -1.587049 -0.712689 6 6 0 0.138539 -1.587049 0.712689 7 1 0 0.205138 -2.444684 1.364663 8 1 0 0.205138 -2.444684 -1.364663 9 6 0 0.066795 0.258489 -2.526610 10 1 0 -0.753429 0.963784 -2.701628 11 1 0 0.999654 0.778214 -2.767730 12 1 0 -0.054849 -0.561686 -3.234419 13 6 0 -0.458748 1.903708 -0.000000 14 1 0 -1.562305 1.929298 -0.000000 15 1 0 -0.100286 2.444357 0.879810 16 1 0 -0.100286 2.444357 -0.879810 17 1 0 -0.753429 0.963784 2.701628 18 1 0 -0.054849 -0.561686 3.234419 19 1 0 0.999654 0.778214 2.767730 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3297985 1.9502546 1.2678660 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.0737463720 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.12D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999845 -0.000000 -0.000000 -0.017583 Ang= -2.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.210338552 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002180688 -0.002019463 0.000002886 2 6 0.004608700 0.003315330 0.003903058 3 7 0.008542795 -0.010217984 -0.003736107 4 6 0.000262983 0.003315330 -0.006033641 5 6 -0.001165221 -0.000369240 0.000395295 6 6 -0.001081294 -0.000369240 0.000587197 7 1 -0.000195244 0.000041082 0.000810787 8 1 -0.000727864 0.000041082 -0.000407075 9 6 0.001478319 -0.002019463 -0.001603117 10 1 -0.000698773 0.000136646 0.000562322 11 1 0.000168493 0.000316864 0.000228117 12 1 -0.000037738 0.000785838 0.000200696 13 6 -0.004621313 0.003040333 0.002021086 14 1 -0.003021470 0.005030754 0.001321410 15 1 -0.001664242 -0.001133610 0.002431935 16 1 -0.002915464 -0.001133610 -0.000429046 17 1 -0.000887269 0.000136646 0.000131318 18 1 -0.000172979 0.000785838 -0.000108541 19 1 -0.000053106 0.000316864 -0.000278580 ------------------------------------------------------------------- Cartesian Forces: Max 0.010217984 RMS 0.002658227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013842476 RMS 0.001990201 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -6.04D-04 DEPred=-4.91D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 1.5502D+00 1.3411D+00 Trust test= 1.23D+00 RLast= 4.47D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00820 0.01413 0.01569 0.01748 Eigenvalues --- 0.02020 0.02166 0.02391 0.03647 0.06880 Eigenvalues --- 0.06892 0.07006 0.07380 0.07392 0.08172 Eigenvalues --- 0.10684 0.13161 0.14410 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16086 0.16254 Eigenvalues --- 0.16357 0.16424 0.17560 0.21799 0.22822 Eigenvalues --- 0.24939 0.28284 0.32728 0.32809 0.33874 Eigenvalues --- 0.34429 0.34429 0.34469 0.34479 0.34667 Eigenvalues --- 0.34813 0.34818 0.35103 0.36077 0.36153 Eigenvalues --- 0.38709 0.43215 0.43983 0.49560 0.51977 Eigenvalues --- 0.91740 RFO step: Lambda=-1.10016023D-03 EMin= 1.33561011D-03 Quartic linear search produced a step of 0.48149. Iteration 1 RMS(Cart)= 0.03170812 RMS(Int)= 0.00060131 Iteration 2 RMS(Cart)= 0.00079064 RMS(Int)= 0.00020089 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00020089 ClnCor: largest displacement from symmetrization is 4.77D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82114 0.00012 -0.00030 0.00584 0.00553 2.82668 R2 2.07082 -0.00075 0.00161 -0.00083 0.00078 2.07160 R3 2.06013 -0.00005 -0.00018 0.00150 0.00133 2.06145 R4 2.06878 0.00038 -0.00050 -0.00213 -0.00262 2.06615 R5 2.64122 -0.00507 -0.00295 -0.02038 -0.02319 2.61804 R6 2.58738 0.00131 0.00165 0.01097 0.01257 2.59995 R7 2.64122 -0.00507 -0.00295 -0.02038 -0.02319 2.61804 R8 2.78633 -0.01384 0.00107 -0.02746 -0.02639 2.75995 R9 2.58738 0.00131 0.00165 0.01097 0.01257 2.59995 R10 2.82114 0.00012 -0.00030 0.00584 0.00553 2.82668 R11 2.69358 -0.00196 -0.00003 -0.00640 -0.00660 2.68697 R12 2.03972 -0.00001 -0.00009 -0.00039 -0.00048 2.03924 R13 2.03972 -0.00001 -0.00009 -0.00039 -0.00048 2.03924 R14 2.07082 -0.00075 0.00161 -0.00083 0.00078 2.07160 R15 2.06878 0.00038 -0.00050 -0.00213 -0.00262 2.06615 R16 2.06013 -0.00005 -0.00018 0.00150 0.00133 2.06145 R17 2.08598 -0.00576 0.00045 -0.01215 -0.01170 2.07428 R18 2.06566 -0.00274 0.00192 -0.00074 0.00118 2.06684 R19 2.06566 -0.00274 0.00192 -0.00074 0.00118 2.06684 A1 1.96487 0.00040 0.00100 0.00713 0.00812 1.97299 A2 1.90634 0.00012 -0.00442 -0.00182 -0.00624 1.90010 A3 1.95904 0.00010 0.00089 -0.00129 -0.00041 1.95863 A4 1.87235 -0.00011 0.00033 -0.00321 -0.00287 1.86948 A5 1.87243 -0.00004 0.00029 0.00023 0.00051 1.87294 A6 1.88520 -0.00051 0.00205 -0.00143 0.00061 1.88581 A7 2.14675 -0.00178 0.00378 0.02173 0.02534 2.17209 A8 2.25950 0.00029 -0.00464 -0.02254 -0.02737 2.23213 A9 1.87543 0.00149 0.00067 0.00164 0.00259 1.87802 A10 1.90041 -0.00006 0.00070 0.00679 0.00696 1.90738 A11 2.14593 0.00038 -0.00169 0.01342 0.01057 2.15650 A12 2.14593 0.00038 -0.00169 0.01342 0.01057 2.15650 A13 1.87543 0.00149 0.00067 0.00164 0.00259 1.87802 A14 2.14675 -0.00178 0.00378 0.02173 0.02534 2.17209 A15 2.25950 0.00029 -0.00464 -0.02254 -0.02737 2.23213 A16 1.88593 -0.00146 -0.00096 -0.00470 -0.00573 1.88020 A17 2.17768 0.00157 -0.00162 0.00116 -0.00056 2.17712 A18 2.21935 -0.00011 0.00271 0.00390 0.00651 2.22586 A19 1.88593 -0.00146 -0.00096 -0.00470 -0.00573 1.88020 A20 2.17768 0.00157 -0.00162 0.00116 -0.00056 2.17712 A21 2.21935 -0.00011 0.00271 0.00390 0.00651 2.22586 A22 1.96487 0.00040 0.00100 0.00713 0.00812 1.97299 A23 1.95904 0.00010 0.00089 -0.00129 -0.00041 1.95863 A24 1.90634 0.00012 -0.00442 -0.00182 -0.00624 1.90010 A25 1.87243 -0.00004 0.00029 0.00023 0.00051 1.87294 A26 1.87235 -0.00011 0.00033 -0.00321 -0.00287 1.86948 A27 1.88520 -0.00051 0.00205 -0.00143 0.00061 1.88581 A28 1.95731 -0.00194 0.00221 0.00291 0.00508 1.96239 A29 1.92386 -0.00138 0.00029 -0.00204 -0.00180 1.92206 A30 1.92386 -0.00138 0.00029 -0.00204 -0.00180 1.92206 A31 1.89270 0.00158 0.00149 0.00858 0.01003 1.90274 A32 1.89270 0.00158 0.00149 0.00858 0.01003 1.90274 A33 1.87094 0.00180 -0.00606 -0.01659 -0.02273 1.84821 D1 0.94391 0.00039 0.06467 -0.06444 0.00024 0.94415 D2 -2.26429 0.00043 0.06027 -0.04598 0.01430 -2.24999 D3 3.02183 0.00058 0.06274 -0.06518 -0.00244 3.01938 D4 -0.18637 0.00062 0.05834 -0.04672 0.01161 -0.17476 D5 -1.17102 0.00009 0.06291 -0.06901 -0.00610 -1.17712 D6 1.90396 0.00013 0.05851 -0.05054 0.00796 1.91193 D7 3.14077 0.00007 -0.00575 0.00347 -0.00212 3.13865 D8 -0.43582 0.00175 -0.01225 0.08216 0.07003 -0.36579 D9 0.05307 0.00005 -0.00200 -0.01043 -0.01251 0.04055 D10 2.75966 0.00173 -0.00850 0.06826 0.05963 2.81930 D11 -3.11549 0.00004 0.00500 -0.01045 -0.00528 -3.12077 D12 0.00441 -0.00006 0.00999 0.00617 0.01623 0.02063 D13 -0.03245 -0.00002 0.00125 0.00658 0.00781 -0.02463 D14 3.08745 -0.00012 0.00623 0.02320 0.02932 3.11677 D15 -0.05307 -0.00005 0.00200 0.01043 0.01251 -0.04055 D16 -3.14077 -0.00007 0.00575 -0.00347 0.00212 -3.13865 D17 -2.75966 -0.00173 0.00850 -0.06826 -0.05963 -2.81930 D18 0.43582 -0.00175 0.01225 -0.08216 -0.07003 0.36579 D19 -1.32322 -0.00090 0.00342 -0.04400 -0.04071 -1.36393 D20 0.78742 -0.00116 0.00698 -0.03255 -0.02571 0.76171 D21 2.84932 -0.00065 -0.00014 -0.05546 -0.05571 2.79362 D22 1.32322 0.00090 -0.00342 0.04400 0.04071 1.36393 D23 -2.84932 0.00065 0.00014 0.05546 0.05571 -2.79362 D24 -0.78742 0.00116 -0.00698 0.03255 0.02571 -0.76171 D25 0.03245 0.00002 -0.00125 -0.00658 -0.00781 0.02463 D26 -3.08745 0.00012 -0.00623 -0.02320 -0.02932 -3.11677 D27 3.11549 -0.00004 -0.00500 0.01045 0.00528 3.12077 D28 -0.00441 0.00006 -0.00999 -0.00617 -0.01623 -0.02063 D29 -0.94391 -0.00039 -0.06467 0.06444 -0.00024 -0.94415 D30 1.17102 -0.00009 -0.06291 0.06901 0.00610 1.17712 D31 -3.02183 -0.00058 -0.06274 0.06518 0.00244 -3.01938 D32 2.26429 -0.00043 -0.06027 0.04598 -0.01430 2.24999 D33 -1.90396 -0.00013 -0.05851 0.05054 -0.00796 -1.91193 D34 0.18637 -0.00062 -0.05834 0.04672 -0.01161 0.17476 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 -3.11923 0.00008 -0.00503 -0.01708 -0.02216 -3.14140 D37 3.11923 -0.00008 0.00503 0.01708 0.02216 3.14140 D38 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013842 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.085137 0.001800 NO RMS Displacement 0.031889 0.001200 NO Predicted change in Energy=-6.695461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147886 0.105104 0.034901 2 6 0 -0.044893 -0.017282 1.522138 3 7 0 1.122646 0.167279 2.244731 4 6 0 0.860580 -0.017282 3.592547 5 6 0 -0.485983 -0.266986 3.724208 6 6 0 -1.055727 -0.266986 2.421462 7 1 0 -2.088863 -0.429878 2.155762 8 1 0 -0.992277 -0.429878 4.663162 9 6 0 1.882655 0.105104 4.677833 10 1 0 2.763525 -0.525709 4.510833 11 1 0 2.236454 1.132558 4.798677 12 1 0 1.435295 -0.211452 5.621055 13 6 0 2.457683 0.068077 1.660866 14 1 0 2.777487 -0.972606 1.521002 15 1 0 2.485593 0.582269 0.695951 16 1 0 3.185113 0.582269 2.295440 17 1 0 0.572743 -0.525709 -0.498498 18 1 0 -1.144148 -0.211452 -0.276967 19 1 0 0.003574 1.132558 -0.306914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495814 0.000000 3 N 2.549797 1.385406 0.000000 4 C 3.699841 2.259751 1.385406 0.000000 5 C 3.723406 2.259652 2.228257 1.375834 0.000000 6 C 2.580368 1.375834 2.228257 2.259652 1.421885 7 H 2.924321 2.179342 3.267767 3.306630 2.248506 8 H 4.734976 3.306630 3.267767 2.179342 1.079120 9 C 5.067535 3.699841 2.549797 1.495814 2.580368 10 H 5.376634 4.132553 2.882348 2.173233 3.353359 11 H 5.425339 4.154803 2.948724 2.160998 3.244206 12 H 5.814790 4.362313 3.411855 2.117273 2.700448 13 C 3.071501 2.507870 1.460501 2.507870 3.610377 14 H 3.453659 2.979677 2.135796 2.979677 4.000282 15 H 2.756788 2.728627 2.104414 3.374966 4.326874 16 H 4.055441 3.374966 2.104414 2.728627 4.029834 17 H 1.096242 2.173233 2.882348 4.132553 4.361088 18 H 1.090875 2.117273 3.411855 4.362313 4.055326 19 H 1.093361 2.160998 2.948724 4.154803 4.295153 6 7 8 9 10 6 C 0.000000 7 H 1.079120 0.000000 8 H 2.248506 2.736705 0.000000 9 C 3.723406 4.734976 2.924321 0.000000 10 H 4.361088 5.394553 3.760110 1.096242 0.000000 11 H 4.295153 5.304204 3.589467 1.093361 1.763663 12 H 4.055326 4.947287 2.618849 1.090875 1.759417 13 C 3.610377 4.600430 4.600430 3.071501 2.927188 14 H 4.000282 4.937493 4.937493 3.453659 3.023077 15 H 4.029834 4.907253 5.372037 4.055441 3.982233 16 H 4.326874 5.372037 4.907253 2.756788 2.512631 17 H 3.353359 3.760110 5.394553 5.376634 5.467442 18 H 2.700448 2.618849 4.947287 5.814790 6.188028 19 H 3.244206 3.589467 5.304204 5.425339 5.794640 11 12 13 14 15 11 H 0.000000 12 H 1.767632 0.000000 13 C 3.320832 4.099575 0.000000 14 H 3.932886 4.380784 1.097661 0.000000 15 H 4.146957 5.098016 1.093724 1.784251 0.000000 16 H 2.732942 3.840778 1.093724 1.784251 1.745765 17 H 5.794640 6.188028 2.927188 3.023077 2.512631 18 H 6.244758 6.437406 4.099575 4.380784 3.840778 19 H 5.572505 6.244758 3.320832 3.932886 2.732942 16 17 18 19 16 H 0.000000 17 H 3.982233 0.000000 18 H 5.098016 1.759417 0.000000 19 H 4.146957 1.763663 1.767632 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056956 0.241429 2.533767 2 6 0 0.056956 -0.274853 1.129875 3 7 0 0.051314 0.526832 0.000000 4 6 0 0.056956 -0.274853 -1.129875 5 6 0 0.119337 -1.583870 -0.710943 6 6 0 0.119337 -1.583870 0.710943 7 1 0 0.160238 -2.438644 1.368352 8 1 0 0.160238 -2.438644 -1.368352 9 6 0 0.056956 0.241429 -2.533767 10 1 0 -0.763057 0.940960 -2.733721 11 1 0 0.989760 0.752864 -2.786253 12 1 0 -0.063821 -0.598978 -3.218703 13 6 0 -0.390478 1.918910 -0.000000 14 1 0 -1.484242 2.011315 -0.000000 15 1 0 0.011342 2.441261 0.872882 16 1 0 0.011342 2.441261 -0.872882 17 1 0 -0.763057 0.940960 2.733721 18 1 0 -0.063821 -0.598978 3.218703 19 1 0 0.989760 0.752864 2.786253 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3502769 1.9475837 1.2670551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.4903556270 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.17D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999934 0.000000 -0.000000 0.011519 Ang= 1.32 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.210960859 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003803173 -0.002427573 0.001051602 2 6 -0.007541833 -0.000001620 0.000675990 3 7 0.009101813 -0.006255291 -0.003980589 4 6 -0.005616383 -0.000001620 0.005078627 5 6 0.002447000 -0.000203481 -0.001275955 6 6 0.002598096 -0.000203481 -0.000930468 7 1 -0.000302442 0.000616090 0.000814771 8 1 -0.000803565 0.000616090 -0.000331070 9 6 0.001809787 -0.002427573 -0.003506375 10 1 -0.000818416 0.000310290 -0.000091391 11 1 0.000687307 0.001131379 0.000553887 12 1 0.000120140 0.001126205 -0.000334448 13 6 0.000525993 0.008886226 -0.000230038 14 1 -0.001735260 0.001930823 0.000758899 15 1 -0.001890103 -0.002832170 0.001362865 16 1 -0.002283840 -0.002832170 0.000462567 17 1 -0.000488508 0.000310290 0.000662961 18 1 0.000327128 0.001126205 0.000138840 19 1 0.000059914 0.001131379 -0.000880677 ------------------------------------------------------------------- Cartesian Forces: Max 0.009101813 RMS 0.002762430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006211551 RMS 0.001573862 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 DE= -6.22D-04 DEPred=-6.70D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 2.2555D+00 5.9192D-01 Trust test= 9.29D-01 RLast= 1.97D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.00820 0.01026 0.01566 0.01700 Eigenvalues --- 0.02017 0.02167 0.02312 0.03682 0.06892 Eigenvalues --- 0.06958 0.06975 0.07412 0.07451 0.10634 Eigenvalues --- 0.11088 0.13184 0.15758 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16309 Eigenvalues --- 0.16368 0.16459 0.22656 0.22843 0.24345 Eigenvalues --- 0.24962 0.28699 0.32809 0.32932 0.34053 Eigenvalues --- 0.34429 0.34429 0.34469 0.34493 0.34657 Eigenvalues --- 0.34813 0.34825 0.35193 0.36077 0.36144 Eigenvalues --- 0.39409 0.43372 0.43939 0.49566 0.51553 Eigenvalues --- 0.81038 RFO step: Lambda=-8.91300373D-04 EMin= 1.00185037D-03 Quartic linear search produced a step of -0.04003. Iteration 1 RMS(Cart)= 0.05626851 RMS(Int)= 0.00255636 Iteration 2 RMS(Cart)= 0.00268000 RMS(Int)= 0.00009411 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00009403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009403 ClnCor: largest displacement from symmetrization is 3.19D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82668 -0.00121 -0.00022 -0.00198 -0.00221 2.82447 R2 2.07160 -0.00082 -0.00003 0.00128 0.00125 2.07284 R3 2.06145 -0.00067 -0.00005 -0.00107 -0.00112 2.06033 R4 2.06615 0.00135 0.00011 0.00120 0.00130 2.06746 R5 2.61804 0.00035 0.00093 -0.00051 0.00050 2.61853 R6 2.59995 -0.00181 -0.00050 0.00129 0.00076 2.60071 R7 2.61804 0.00035 0.00093 -0.00051 0.00050 2.61853 R8 2.75995 -0.00621 0.00106 0.00402 0.00507 2.76502 R9 2.59995 -0.00181 -0.00050 0.00129 0.00076 2.60071 R10 2.82668 -0.00121 -0.00022 -0.00198 -0.00221 2.82447 R11 2.68697 0.00010 0.00026 -0.00189 -0.00172 2.68525 R12 2.03924 -0.00000 0.00002 -0.00013 -0.00011 2.03913 R13 2.03924 -0.00000 0.00002 -0.00013 -0.00011 2.03913 R14 2.07160 -0.00082 -0.00003 0.00128 0.00125 2.07284 R15 2.06615 0.00135 0.00011 0.00120 0.00130 2.06746 R16 2.06145 -0.00067 -0.00005 -0.00107 -0.00112 2.06033 R17 2.07428 -0.00243 0.00047 0.00482 0.00529 2.07957 R18 2.06684 -0.00258 -0.00005 0.00171 0.00167 2.06851 R19 2.06684 -0.00258 -0.00005 0.00171 0.00167 2.06851 A1 1.97299 -0.00047 -0.00033 -0.00256 -0.00289 1.97010 A2 1.90010 0.00016 0.00025 -0.00529 -0.00504 1.89506 A3 1.95863 0.00065 0.00002 0.00546 0.00548 1.96411 A4 1.86948 0.00037 0.00011 0.00206 0.00216 1.87164 A5 1.87294 -0.00006 -0.00002 0.00036 0.00034 1.87328 A6 1.88581 -0.00067 -0.00002 0.00002 0.00000 1.88581 A7 2.17209 -0.00529 -0.00101 -0.00379 -0.00487 2.16722 A8 2.23213 0.00501 0.00110 0.00628 0.00731 2.23944 A9 1.87802 0.00028 -0.00010 -0.00254 -0.00250 1.87552 A10 1.90738 -0.00074 -0.00028 0.00328 0.00275 1.91013 A11 2.15650 0.00062 -0.00042 0.00826 0.00728 2.16378 A12 2.15650 0.00062 -0.00042 0.00826 0.00728 2.16378 A13 1.87802 0.00028 -0.00010 -0.00254 -0.00250 1.87552 A14 2.17209 -0.00529 -0.00101 -0.00379 -0.00487 2.16722 A15 2.23213 0.00501 0.00110 0.00628 0.00731 2.23944 A16 1.88020 0.00009 0.00023 0.00105 0.00126 1.88146 A17 2.17712 0.00076 0.00002 -0.00315 -0.00312 2.17401 A18 2.22586 -0.00085 -0.00026 0.00210 0.00185 2.22771 A19 1.88020 0.00009 0.00023 0.00105 0.00126 1.88146 A20 2.17712 0.00076 0.00002 -0.00315 -0.00312 2.17401 A21 2.22586 -0.00085 -0.00026 0.00210 0.00185 2.22771 A22 1.97299 -0.00047 -0.00033 -0.00256 -0.00289 1.97010 A23 1.95863 0.00065 0.00002 0.00546 0.00548 1.96411 A24 1.90010 0.00016 0.00025 -0.00529 -0.00504 1.89506 A25 1.87294 -0.00006 -0.00002 0.00036 0.00034 1.87328 A26 1.86948 0.00037 0.00011 0.00206 0.00216 1.87164 A27 1.88581 -0.00067 -0.00002 0.00002 0.00000 1.88581 A28 1.96239 -0.00187 -0.00020 0.00180 0.00160 1.96399 A29 1.92206 -0.00091 0.00007 0.00136 0.00143 1.92349 A30 1.92206 -0.00091 0.00007 0.00136 0.00143 1.92349 A31 1.90274 0.00055 -0.00040 -0.00301 -0.00341 1.89933 A32 1.90274 0.00055 -0.00040 -0.00301 -0.00341 1.89933 A33 1.84821 0.00290 0.00091 0.00138 0.00229 1.85050 D1 0.94415 0.00032 -0.00001 0.10340 0.10339 1.04754 D2 -2.24999 0.00017 -0.00057 0.10197 0.10139 -2.14860 D3 3.01938 0.00060 0.00010 0.10081 0.10092 3.12030 D4 -0.17476 0.00045 -0.00046 0.09938 0.09892 -0.07583 D5 -1.17712 0.00026 0.00024 0.10074 0.10098 -1.07614 D6 1.91193 0.00011 -0.00032 0.09930 0.09898 2.01091 D7 3.13865 0.00021 0.00008 -0.00757 -0.00747 3.13117 D8 -0.36579 0.00166 -0.00280 0.04880 0.04597 -0.31982 D9 0.04055 0.00017 0.00050 -0.00663 -0.00612 0.03444 D10 2.81930 0.00162 -0.00239 0.04973 0.04733 2.86663 D11 -3.12077 0.00018 0.00021 0.00539 0.00559 -3.11518 D12 0.02063 -0.00023 -0.00065 0.00900 0.00834 0.02897 D13 -0.02463 -0.00012 -0.00031 0.00407 0.00375 -0.02089 D14 3.11677 -0.00053 -0.00117 0.00768 0.00650 3.12327 D15 -0.04055 -0.00017 -0.00050 0.00663 0.00612 -0.03444 D16 -3.13865 -0.00021 -0.00008 0.00757 0.00747 -3.13117 D17 -2.81930 -0.00162 0.00239 -0.04973 -0.04733 -2.86663 D18 0.36579 -0.00166 0.00280 -0.04880 -0.04597 0.31982 D19 -1.36393 -0.00069 0.00163 -0.03164 -0.03009 -1.39402 D20 0.76171 -0.00192 0.00103 -0.03329 -0.03233 0.72938 D21 2.79362 0.00054 0.00223 -0.03000 -0.02784 2.76578 D22 1.36393 0.00069 -0.00163 0.03164 0.03009 1.39402 D23 -2.79362 -0.00054 -0.00223 0.03000 0.02784 -2.76578 D24 -0.76171 0.00192 -0.00103 0.03329 0.03233 -0.72938 D25 0.02463 0.00012 0.00031 -0.00407 -0.00375 0.02089 D26 -3.11677 0.00053 0.00117 -0.00768 -0.00650 -3.12327 D27 3.12077 -0.00018 -0.00021 -0.00539 -0.00559 3.11518 D28 -0.02063 0.00023 0.00065 -0.00900 -0.00834 -0.02897 D29 -0.94415 -0.00032 0.00001 -0.10340 -0.10339 -1.04754 D30 1.17712 -0.00026 -0.00024 -0.10074 -0.10098 1.07614 D31 -3.01938 -0.00060 -0.00010 -0.10081 -0.10092 -3.12030 D32 2.24999 -0.00017 0.00057 -0.10197 -0.10139 2.14860 D33 -1.91193 -0.00011 0.00032 -0.09930 -0.09898 -2.01091 D34 0.17476 -0.00045 0.00046 -0.09938 -0.09892 0.07583 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14140 0.00043 0.00089 -0.00373 -0.00286 3.13893 D37 3.14140 -0.00043 -0.00089 0.00373 0.00286 -3.13893 D38 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006212 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.198856 0.001800 NO RMS Displacement 0.056298 0.001200 NO Predicted change in Energy=-5.071991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144716 0.096576 0.036862 2 6 0 -0.049615 -0.033862 1.522766 3 7 0 1.118140 0.145984 2.246702 4 6 0 0.856913 -0.033862 3.595587 5 6 0 -0.490126 -0.284106 3.725523 6 6 0 -1.059505 -0.284106 2.423611 7 1 0 -2.091624 -0.449525 2.155776 8 1 0 -0.994161 -0.449525 4.665180 9 6 0 1.883367 0.096576 4.674174 10 1 0 2.715738 -0.608342 4.558238 11 1 0 2.312280 1.101737 4.725469 12 1 0 1.409524 -0.117806 5.632416 13 6 0 2.458178 0.104123 1.660649 14 1 0 2.817677 -0.924009 1.503426 15 1 0 2.468248 0.632277 0.701945 16 1 0 3.168938 0.632277 2.304106 17 1 0 0.505494 -0.608342 -0.495594 18 1 0 -1.169984 -0.117806 -0.265758 19 1 0 0.108804 1.101737 -0.312888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494647 0.000000 3 N 2.545710 1.385668 0.000000 4 C 3.699298 2.262384 1.385668 0.000000 5 C 3.724305 2.260268 2.226748 1.376234 0.000000 6 C 2.584246 1.376234 2.226748 2.260268 1.420974 7 H 2.928904 2.177907 3.265805 3.307523 2.248614 8 H 4.737205 3.307523 3.265805 2.177907 1.079060 9 C 5.061402 3.699298 2.545710 1.494647 2.584246 10 H 5.396475 4.146238 2.909386 2.170703 3.328078 11 H 5.387969 4.138289 2.912683 2.164326 3.282367 12 H 5.811355 4.361806 3.408453 2.112131 2.696770 13 C 3.067865 2.515367 1.463185 2.515367 3.620348 14 H 3.459505 3.002348 2.141441 3.002348 4.035933 15 H 2.748980 2.730773 2.108447 3.378359 4.328252 16 H 4.050638 3.378359 2.108447 2.730773 4.030996 17 H 1.096901 2.170703 2.909386 4.146238 4.349048 18 H 1.090282 2.112131 3.408453 4.361806 4.052184 19 H 1.094050 2.164326 2.912683 4.138289 4.311385 6 7 8 9 10 6 C 0.000000 7 H 1.079060 0.000000 8 H 2.248614 2.738893 0.000000 9 C 3.724305 4.737205 2.928904 0.000000 10 H 4.349048 5.376595 3.714836 1.096901 0.000000 11 H 4.311385 5.329551 3.652753 1.094050 1.764968 12 H 4.052184 4.945210 2.612142 1.090282 1.760874 13 C 3.620348 4.610030 4.610030 3.067865 2.994990 14 H 4.035933 4.975131 4.975131 3.459505 3.072770 15 H 4.030996 4.906767 5.372691 4.050638 4.058495 16 H 4.328252 5.372691 4.906767 2.748980 2.612592 17 H 3.328078 3.714836 5.376595 5.396475 5.516012 18 H 2.696770 2.612142 4.945210 5.811355 6.213727 19 H 3.282367 3.652753 5.329551 5.387969 5.783454 11 12 13 14 15 11 H 0.000000 12 H 1.767712 0.000000 13 C 3.226397 4.113862 0.000000 14 H 3.839353 4.436374 1.100462 0.000000 15 H 4.053821 5.098340 1.094606 1.785077 0.000000 16 H 2.610987 3.838725 1.094606 1.785077 1.748681 17 H 5.783454 6.213727 2.994990 3.072770 2.612592 18 H 6.206916 6.437572 4.113862 4.436374 3.838725 19 H 5.499122 6.206916 3.226397 3.839353 2.610987 16 17 18 19 16 H 0.000000 17 H 4.058495 0.000000 18 H 5.098340 1.760874 0.000000 19 H 4.053821 1.764968 1.767712 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050874 0.245081 2.530701 2 6 0 0.050874 -0.279653 1.131192 3 7 0 0.031225 0.520407 -0.000000 4 6 0 0.050874 -0.279653 -1.131192 5 6 0 0.128217 -1.587723 -0.710487 6 6 0 0.128217 -1.587723 0.710487 7 1 0 0.176379 -2.440848 1.369446 8 1 0 0.176379 -2.440848 -1.369446 9 6 0 0.050874 0.245081 -2.530701 10 1 0 -0.833038 0.853539 -2.758006 11 1 0 0.931909 0.855674 -2.749561 12 1 0 0.046585 -0.600635 -3.218786 13 6 0 -0.372890 1.926679 -0.000000 14 1 0 -1.466288 2.051166 -0.000000 15 1 0 0.040901 2.438996 0.874341 16 1 0 0.040901 2.438996 -0.874341 17 1 0 -0.833038 0.853539 2.758006 18 1 0 0.046585 -0.600635 3.218786 19 1 0 0.931909 0.855674 2.749561 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3361405 1.9525353 1.2657636 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.3796742046 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.15D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002862 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.211638093 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0048 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003268392 -0.002930771 0.000846288 2 6 -0.005356119 0.000970915 0.001959956 3 7 0.010467758 -0.005128454 -0.004577971 4 6 -0.005075278 0.000970915 0.002602113 5 6 0.002774310 -0.000445945 -0.000377519 6 6 0.002160630 -0.000445945 -0.001780729 7 1 -0.000439681 0.000717313 0.001052774 8 1 -0.001071486 0.000717313 -0.000391880 9 6 0.001597482 -0.002930771 -0.002974330 10 1 -0.000643140 0.000617101 -0.000017633 11 1 0.000128232 0.000694730 0.000301490 12 1 0.000477090 0.000861487 0.000157621 13 6 -0.000459838 0.006843551 0.000201106 14 1 -0.002657966 0.003331936 0.001162435 15 1 -0.002030795 -0.003008346 0.001921822 16 1 -0.002789764 -0.003008346 0.000186402 17 1 -0.000423672 0.000617101 0.000484193 18 1 0.000208157 0.000861487 -0.000457307 19 1 -0.000134312 0.000694730 -0.000298830 ------------------------------------------------------------------- Cartesian Forces: Max 0.010467758 RMS 0.002610908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008779612 RMS 0.001648483 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -6.77D-04 DEPred=-5.07D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.2555D+00 1.1108D+00 Trust test= 1.34D+00 RLast= 3.70D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00444 0.00820 0.01566 0.01769 Eigenvalues --- 0.02016 0.02167 0.02204 0.03683 0.06892 Eigenvalues --- 0.06946 0.06994 0.07439 0.07497 0.10629 Eigenvalues --- 0.10927 0.13172 0.15858 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16012 0.16221 Eigenvalues --- 0.16315 0.16726 0.22820 0.23251 0.23901 Eigenvalues --- 0.24959 0.28458 0.32809 0.32924 0.34040 Eigenvalues --- 0.34429 0.34429 0.34467 0.34469 0.34654 Eigenvalues --- 0.34793 0.34813 0.34935 0.36077 0.36114 Eigenvalues --- 0.39663 0.43552 0.43953 0.49568 0.49854 Eigenvalues --- 0.62478 RFO step: Lambda=-1.22132352D-03 EMin= 1.87926293D-03 Quartic linear search produced a step of 0.94177. Iteration 1 RMS(Cart)= 0.07692176 RMS(Int)= 0.00323780 Iteration 2 RMS(Cart)= 0.00382162 RMS(Int)= 0.00124653 Iteration 3 RMS(Cart)= 0.00000473 RMS(Int)= 0.00124653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124653 ClnCor: largest displacement from symmetrization is 3.60D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82447 -0.00082 -0.00208 0.00174 -0.00033 2.82414 R2 2.07284 -0.00088 0.00117 -0.00288 -0.00171 2.07113 R3 2.06033 -0.00024 -0.00106 0.00052 -0.00053 2.05980 R4 2.06746 0.00070 0.00123 0.00064 0.00187 2.06932 R5 2.61853 -0.00060 0.00047 -0.00941 -0.00791 2.61062 R6 2.60071 -0.00172 0.00071 0.00450 0.00482 2.60553 R7 2.61853 -0.00060 0.00047 -0.00941 -0.00791 2.61062 R8 2.76502 -0.00878 0.00478 -0.02504 -0.02027 2.74475 R9 2.60071 -0.00172 0.00071 0.00450 0.00482 2.60553 R10 2.82447 -0.00082 -0.00208 0.00174 -0.00033 2.82414 R11 2.68525 0.00024 -0.00162 -0.00615 -0.00904 2.67621 R12 2.03913 0.00005 -0.00011 -0.00014 -0.00025 2.03888 R13 2.03913 0.00005 -0.00011 -0.00014 -0.00025 2.03888 R14 2.07284 -0.00088 0.00117 -0.00288 -0.00171 2.07113 R15 2.06746 0.00070 0.00123 0.00064 0.00187 2.06932 R16 2.06033 -0.00024 -0.00106 0.00052 -0.00053 2.05980 R17 2.07957 -0.00415 0.00498 -0.00842 -0.00344 2.07613 R18 2.06851 -0.00315 0.00157 -0.00480 -0.00323 2.06527 R19 2.06851 -0.00315 0.00157 -0.00480 -0.00323 2.06527 A1 1.97010 -0.00011 -0.00272 0.00107 -0.00166 1.96844 A2 1.89506 0.00090 -0.00475 0.00412 -0.00064 1.89443 A3 1.96411 -0.00013 0.00516 0.00157 0.00673 1.97084 A4 1.87164 0.00001 0.00204 -0.00010 0.00192 1.87356 A5 1.87328 0.00003 0.00032 -0.00025 0.00006 1.87334 A6 1.88581 -0.00073 0.00000 -0.00692 -0.00690 1.87891 A7 2.16722 -0.00459 -0.00459 0.00087 -0.00468 2.16253 A8 2.23944 0.00409 0.00688 0.00098 0.00692 2.24635 A9 1.87552 0.00050 -0.00236 -0.00096 -0.00158 1.87394 A10 1.91013 -0.00059 0.00259 0.00453 0.00402 1.91415 A11 2.16378 0.00043 0.00686 0.01764 0.01701 2.18080 A12 2.16378 0.00043 0.00686 0.01764 0.01701 2.18080 A13 1.87552 0.00050 -0.00236 -0.00096 -0.00158 1.87394 A14 2.16722 -0.00459 -0.00459 0.00087 -0.00468 2.16253 A15 2.23944 0.00409 0.00688 0.00098 0.00692 2.24635 A16 1.88146 -0.00021 0.00119 -0.00103 -0.00016 1.88131 A17 2.17401 0.00116 -0.00294 0.00378 0.00099 2.17500 A18 2.22771 -0.00095 0.00175 -0.00275 -0.00086 2.22686 A19 1.88146 -0.00021 0.00119 -0.00103 -0.00016 1.88131 A20 2.17401 0.00116 -0.00294 0.00378 0.00099 2.17500 A21 2.22771 -0.00095 0.00175 -0.00275 -0.00086 2.22686 A22 1.97010 -0.00011 -0.00272 0.00107 -0.00166 1.96844 A23 1.96411 -0.00013 0.00516 0.00157 0.00673 1.97084 A24 1.89506 0.00090 -0.00475 0.00412 -0.00064 1.89443 A25 1.87328 0.00003 0.00032 -0.00025 0.00006 1.87334 A26 1.87164 0.00001 0.00204 -0.00010 0.00192 1.87356 A27 1.88581 -0.00073 0.00000 -0.00692 -0.00690 1.87891 A28 1.96399 -0.00218 0.00151 -0.00312 -0.00162 1.96237 A29 1.92349 -0.00119 0.00135 -0.00128 0.00006 1.92355 A30 1.92349 -0.00119 0.00135 -0.00128 0.00006 1.92355 A31 1.89933 0.00092 -0.00321 -0.00006 -0.00327 1.89606 A32 1.89933 0.00092 -0.00321 -0.00006 -0.00327 1.89606 A33 1.85050 0.00307 0.00216 0.00640 0.00854 1.85904 D1 1.04754 -0.00013 0.09737 -0.05370 0.04366 1.09120 D2 -2.14860 -0.00009 0.09549 -0.02979 0.06570 -2.08289 D3 3.12030 0.00041 0.09504 -0.05043 0.04462 -3.11827 D4 -0.07583 0.00045 0.09316 -0.02652 0.06666 -0.00918 D5 -1.07614 0.00001 0.09510 -0.05534 0.03975 -1.03640 D6 2.01091 0.00005 0.09322 -0.03143 0.06179 2.07269 D7 3.13117 0.00046 -0.00704 0.00603 -0.00087 3.13030 D8 -0.31982 0.00143 0.04329 0.14009 0.18290 -0.13692 D9 0.03444 0.00029 -0.00576 -0.01368 -0.01915 0.01528 D10 2.86663 0.00126 0.04457 0.12038 0.16462 3.03124 D11 -3.11518 -0.00006 0.00527 -0.01241 -0.00739 -3.12257 D12 0.02897 -0.00045 0.00786 -0.01127 -0.00350 0.02547 D13 -0.02089 -0.00018 0.00353 0.00837 0.01164 -0.00924 D14 3.12327 -0.00057 0.00612 0.00951 0.01553 3.13880 D15 -0.03444 -0.00029 0.00576 0.01368 0.01915 -0.01528 D16 -3.13117 -0.00046 0.00704 -0.00603 0.00087 -3.13030 D17 -2.86663 -0.00126 -0.04457 -0.12038 -0.16462 -3.03124 D18 0.31982 -0.00143 -0.04329 -0.14009 -0.18290 0.13692 D19 -1.39402 -0.00047 -0.02834 -0.07549 -0.10455 -1.49857 D20 0.72938 -0.00163 -0.03045 -0.07863 -0.10981 0.61956 D21 2.76578 0.00070 -0.02622 -0.07235 -0.09929 2.66648 D22 1.39402 0.00047 0.02834 0.07549 0.10455 1.49857 D23 -2.76578 -0.00070 0.02622 0.07235 0.09929 -2.66648 D24 -0.72938 0.00163 0.03045 0.07863 0.10981 -0.61956 D25 0.02089 0.00018 -0.00353 -0.00837 -0.01164 0.00924 D26 -3.12327 0.00057 -0.00612 -0.00951 -0.01553 -3.13880 D27 3.11518 0.00006 -0.00527 0.01241 0.00739 3.12257 D28 -0.02897 0.00045 -0.00786 0.01127 0.00350 -0.02547 D29 -1.04754 0.00013 -0.09737 0.05370 -0.04366 -1.09120 D30 1.07614 -0.00001 -0.09510 0.05534 -0.03975 1.03640 D31 -3.12030 -0.00041 -0.09504 0.05043 -0.04462 3.11827 D32 2.14860 0.00009 -0.09549 0.02979 -0.06570 2.08289 D33 -2.01091 -0.00005 -0.09322 0.03143 -0.06179 -2.07269 D34 0.07583 -0.00045 -0.09316 0.02652 -0.06666 0.00918 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.13893 0.00041 -0.00269 -0.00117 -0.00404 3.13489 D37 -3.13893 -0.00041 0.00269 0.00117 0.00404 -3.13489 D38 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.008780 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.225197 0.001800 NO RMS Displacement 0.077293 0.001200 NO Predicted change in Energy=-9.164293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130418 0.047204 0.036644 2 6 0 -0.050874 -0.057805 1.525298 3 7 0 1.119893 0.078125 2.245935 4 6 0 0.854199 -0.057805 3.594793 5 6 0 -0.502777 -0.262263 3.728446 6 6 0 -1.070240 -0.262263 2.430915 7 1 0 -2.106872 -0.401065 2.165941 8 1 0 -1.011976 -0.401065 4.669474 9 6 0 1.893233 0.047204 4.663824 10 1 0 2.664348 -0.727511 4.583778 11 1 0 2.403452 1.016100 4.668939 12 1 0 1.408046 -0.075999 5.632077 13 6 0 2.447505 0.177984 1.665317 14 1 0 2.894722 -0.806271 1.469731 15 1 0 2.408085 0.736419 0.726691 16 1 0 3.109924 0.736419 2.331480 17 1 0 0.451854 -0.727511 -0.475200 18 1 0 -1.170739 -0.075999 -0.264443 19 1 0 0.212206 1.016100 -0.341454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494472 0.000000 3 N 2.538740 1.381481 0.000000 4 C 3.693362 2.258753 1.381481 0.000000 5 C 3.723416 2.258291 2.224132 1.378787 0.000000 6 C 2.590670 1.378787 2.224132 2.258291 1.416192 7 H 2.939595 2.180683 3.263133 3.305660 2.243615 8 H 4.737215 3.305660 3.263133 2.180683 1.078927 9 C 5.050343 3.693362 2.538740 1.494472 2.590670 10 H 5.393267 4.144301 2.915459 2.168694 3.313417 11 H 5.368186 4.130311 2.897977 2.169619 3.311331 12 H 5.804388 4.358258 3.401874 2.111304 2.703655 13 C 3.052109 2.513383 1.452461 2.513383 3.626911 14 H 3.454509 3.039707 2.129476 3.039707 4.115913 15 H 2.719408 2.704633 2.097830 3.357285 4.298955 16 H 4.030026 3.357285 2.097830 2.704633 4.000061 17 H 1.095996 2.168694 2.915459 4.144301 4.335714 18 H 1.089999 2.111304 3.401874 4.358258 4.052657 19 H 1.095039 2.169619 2.897977 4.130311 4.325448 6 7 8 9 10 6 C 0.000000 7 H 1.078927 0.000000 8 H 2.243615 2.732485 0.000000 9 C 3.723416 4.737215 2.939595 0.000000 10 H 4.335714 5.358828 3.691785 1.095996 0.000000 11 H 4.325448 5.349428 3.697771 1.095039 1.765077 12 H 4.052657 4.947162 2.624649 1.089999 1.761162 13 C 3.626911 4.618254 4.618254 3.052109 3.063390 14 H 4.115913 5.066048 5.066048 3.454509 3.123550 15 H 4.000061 4.873412 5.341931 4.030026 4.133507 16 H 4.298955 5.341931 4.873412 2.719408 2.722953 17 H 3.313417 3.691785 5.358828 5.393267 5.521629 18 H 2.703655 2.624649 4.947162 5.804388 6.215915 19 H 3.311331 3.697771 5.349428 5.368186 5.771576 11 12 13 14 15 11 H 0.000000 12 H 1.763845 0.000000 13 C 3.118674 4.108548 0.000000 14 H 3.714474 4.479802 1.098642 0.000000 15 H 3.952160 5.071776 1.092896 1.780117 0.000000 16 H 2.457852 3.801361 1.092896 1.780117 1.751550 17 H 5.771576 6.215915 3.063390 3.123550 2.722953 18 H 6.189167 6.435766 4.108548 4.479802 3.801361 19 H 5.468601 6.189167 3.118674 3.714474 2.457852 16 17 18 19 16 H 0.000000 17 H 4.133507 0.000000 18 H 5.071776 1.761162 0.000000 19 H 3.952160 1.765077 1.763845 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021675 0.248104 2.525172 2 6 0 0.021675 -0.285940 1.129377 3 7 0 0.000812 0.509398 -0.000000 4 6 0 0.021675 -0.285940 -1.129377 5 6 0 0.076203 -1.597657 -0.708096 6 6 0 0.076203 -1.597657 0.708096 7 1 0 0.105987 -2.452081 1.366242 8 1 0 0.105987 -2.452081 -1.366242 9 6 0 0.021675 0.248104 -2.525172 10 1 0 -0.883141 0.819932 -2.760814 11 1 0 0.880142 0.894950 -2.734301 12 1 0 0.064573 -0.592378 -3.217883 13 6 0 -0.186199 1.949769 -0.000000 14 1 0 -1.247217 2.234823 -0.000000 15 1 0 0.294483 2.392923 0.875775 16 1 0 0.294483 2.392923 -0.875775 17 1 0 -0.883141 0.819932 2.760814 18 1 0 0.064573 -0.592378 3.217883 19 1 0 0.880142 0.894950 2.734301 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3328271 1.9650252 1.2664913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.8499022906 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.11D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999632 0.000000 0.000000 0.027125 Ang= 3.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.212662771 A.U. after 12 cycles NFock= 12 Conv=0.14D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001746427 -0.001897742 0.000897305 2 6 -0.005847959 0.000582316 0.000798920 3 7 0.005919046 -0.000692903 -0.002588637 4 6 -0.004556698 0.000582316 0.003751454 5 6 0.004228613 -0.000410233 0.001574782 6 6 0.001714470 -0.000410233 -0.004173930 7 1 -0.000376660 0.000518712 0.000807017 8 1 -0.000848256 0.000518712 -0.000271311 9 6 0.000526783 -0.001897742 -0.001891471 10 1 -0.000029214 0.000327923 -0.000155475 11 1 -0.000251466 0.000281899 -0.000145570 12 1 0.000457983 0.000368266 0.000325534 13 6 0.001967878 0.003804870 -0.000860632 14 1 -0.001911345 0.002080758 0.000835908 15 1 -0.001218835 -0.002367502 0.001083707 16 1 -0.001623154 -0.002367502 0.000159209 17 1 0.000094324 0.000327923 0.000127000 18 1 0.000071897 0.000368266 -0.000557271 19 1 -0.000063833 0.000281899 0.000283463 ------------------------------------------------------------------- Cartesian Forces: Max 0.005919046 RMS 0.001948738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003194665 RMS 0.001100421 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.02D-03 DEPred=-9.16D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 2.2555D+00 1.4272D+00 Trust test= 1.12D+00 RLast= 4.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00521 0.00820 0.01564 0.01796 Eigenvalues --- 0.02016 0.02158 0.02167 0.03671 0.06892 Eigenvalues --- 0.06911 0.06981 0.07438 0.07490 0.10540 Eigenvalues --- 0.10648 0.13198 0.15718 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16181 Eigenvalues --- 0.16346 0.16752 0.22825 0.23077 0.24684 Eigenvalues --- 0.24985 0.28426 0.32809 0.32885 0.34261 Eigenvalues --- 0.34429 0.34429 0.34469 0.34514 0.34638 Eigenvalues --- 0.34813 0.34831 0.34930 0.36077 0.36128 Eigenvalues --- 0.39412 0.43850 0.43945 0.47811 0.49573 Eigenvalues --- 0.55227 RFO step: Lambda=-3.62941150D-04 EMin= 1.82864198D-03 Quartic linear search produced a step of 0.29077. Iteration 1 RMS(Cart)= 0.02497311 RMS(Int)= 0.00048632 Iteration 2 RMS(Cart)= 0.00032535 RMS(Int)= 0.00041801 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00041801 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82414 -0.00091 -0.00010 -0.00240 -0.00249 2.82165 R2 2.07113 -0.00024 -0.00050 -0.00046 -0.00096 2.07017 R3 2.05980 0.00004 -0.00016 0.00028 0.00013 2.05993 R4 2.06932 0.00013 0.00054 0.00028 0.00083 2.07015 R5 2.61062 0.00106 -0.00230 0.00641 0.00445 2.61507 R6 2.60553 -0.00241 0.00140 -0.00534 -0.00406 2.60147 R7 2.61062 0.00106 -0.00230 0.00641 0.00445 2.61507 R8 2.74475 -0.00295 -0.00589 0.00341 -0.00249 2.74227 R9 2.60553 -0.00241 0.00140 -0.00534 -0.00406 2.60147 R10 2.82414 -0.00091 -0.00010 -0.00240 -0.00249 2.82165 R11 2.67621 0.00264 -0.00263 0.00658 0.00353 2.67975 R12 2.03888 0.00010 -0.00007 0.00030 0.00023 2.03911 R13 2.03888 0.00010 -0.00007 0.00030 0.00023 2.03911 R14 2.07113 -0.00024 -0.00050 -0.00046 -0.00096 2.07017 R15 2.06932 0.00013 0.00054 0.00028 0.00083 2.07015 R16 2.05980 0.00004 -0.00016 0.00028 0.00013 2.05993 R17 2.07613 -0.00279 -0.00100 -0.00243 -0.00343 2.07270 R18 2.06527 -0.00210 -0.00094 -0.00356 -0.00450 2.06078 R19 2.06527 -0.00210 -0.00094 -0.00356 -0.00450 2.06078 A1 1.96844 0.00001 -0.00048 -0.00110 -0.00159 1.96685 A2 1.89443 0.00101 -0.00018 0.00668 0.00649 1.90092 A3 1.97084 -0.00077 0.00196 -0.00449 -0.00253 1.96830 A4 1.87356 -0.00009 0.00056 0.00133 0.00188 1.87544 A5 1.87334 0.00016 0.00002 -0.00047 -0.00046 1.87288 A6 1.87891 -0.00032 -0.00201 -0.00180 -0.00380 1.87511 A7 2.16253 -0.00319 -0.00136 -0.01016 -0.01188 2.15065 A8 2.24635 0.00313 0.00201 0.01115 0.01281 2.25916 A9 1.87394 0.00007 -0.00046 -0.00073 -0.00064 1.87329 A10 1.91415 -0.00023 0.00117 -0.00087 -0.00071 1.91345 A11 2.18080 0.00012 0.00495 0.00036 0.00280 2.18359 A12 2.18080 0.00012 0.00495 0.00036 0.00280 2.18359 A13 1.87394 0.00007 -0.00046 -0.00073 -0.00064 1.87329 A14 2.16253 -0.00319 -0.00136 -0.01016 -0.01188 2.15065 A15 2.24635 0.00313 0.00201 0.01115 0.01281 2.25916 A16 1.88131 0.00004 -0.00005 0.00118 0.00104 1.88235 A17 2.17500 0.00082 0.00029 0.00409 0.00441 2.17941 A18 2.22686 -0.00086 -0.00025 -0.00522 -0.00543 2.22142 A19 1.88131 0.00004 -0.00005 0.00118 0.00104 1.88235 A20 2.17500 0.00082 0.00029 0.00409 0.00441 2.17941 A21 2.22686 -0.00086 -0.00025 -0.00522 -0.00543 2.22142 A22 1.96844 0.00001 -0.00048 -0.00110 -0.00159 1.96685 A23 1.97084 -0.00077 0.00196 -0.00449 -0.00253 1.96830 A24 1.89443 0.00101 -0.00018 0.00668 0.00649 1.90092 A25 1.87334 0.00016 0.00002 -0.00047 -0.00046 1.87288 A26 1.87356 -0.00009 0.00056 0.00133 0.00188 1.87544 A27 1.87891 -0.00032 -0.00201 -0.00180 -0.00380 1.87511 A28 1.96237 -0.00143 -0.00047 -0.00587 -0.00637 1.95600 A29 1.92355 -0.00079 0.00002 -0.00168 -0.00169 1.92186 A30 1.92355 -0.00079 0.00002 -0.00168 -0.00169 1.92186 A31 1.89606 0.00050 -0.00095 -0.00192 -0.00290 1.89315 A32 1.89606 0.00050 -0.00095 -0.00192 -0.00290 1.89315 A33 1.85904 0.00224 0.00248 0.01417 0.01664 1.87569 D1 1.09120 -0.00044 0.01270 -0.01580 -0.00310 1.08810 D2 -2.08289 -0.00027 0.01910 -0.00451 0.01458 -2.06831 D3 -3.11827 0.00013 0.01297 -0.01039 0.00259 -3.11568 D4 -0.00918 0.00029 0.01938 0.00090 0.02028 0.01110 D5 -1.03640 -0.00007 0.01156 -0.01094 0.00062 -1.03577 D6 2.07269 0.00009 0.01797 0.00035 0.01831 2.09100 D7 3.13030 0.00040 -0.00025 0.00818 0.00784 3.13814 D8 -0.13692 0.00048 0.05318 0.00691 0.05985 -0.07707 D9 0.01528 0.00020 -0.00557 -0.00129 -0.00675 0.00854 D10 3.03124 0.00028 0.04787 -0.00256 0.04527 3.07651 D11 -3.12257 -0.00020 -0.00215 -0.00886 -0.01120 -3.13377 D12 0.02547 -0.00043 -0.00102 -0.01651 -0.01765 0.00782 D13 -0.00924 -0.00012 0.00339 0.00077 0.00408 -0.00517 D14 3.13880 -0.00035 0.00452 -0.00689 -0.00238 3.13643 D15 -0.01528 -0.00020 0.00557 0.00129 0.00675 -0.00854 D16 -3.13030 -0.00040 0.00025 -0.00818 -0.00784 -3.13814 D17 -3.03124 -0.00028 -0.04787 0.00256 -0.04527 -3.07651 D18 0.13692 -0.00048 -0.05318 -0.00691 -0.05985 0.07707 D19 -1.49857 -0.00003 -0.03040 0.00078 -0.02983 -1.52840 D20 0.61956 -0.00093 -0.03193 -0.00688 -0.03901 0.58055 D21 2.66648 0.00086 -0.02887 0.00843 -0.02065 2.64583 D22 1.49857 0.00003 0.03040 -0.00078 0.02983 1.52840 D23 -2.66648 -0.00086 0.02887 -0.00843 0.02065 -2.64583 D24 -0.61956 0.00093 0.03193 0.00688 0.03901 -0.58055 D25 0.00924 0.00012 -0.00339 -0.00077 -0.00408 0.00517 D26 -3.13880 0.00035 -0.00452 0.00689 0.00238 -3.13643 D27 3.12257 0.00020 0.00215 0.00886 0.01120 3.13377 D28 -0.02547 0.00043 0.00102 0.01651 0.01765 -0.00782 D29 -1.09120 0.00044 -0.01270 0.01580 0.00310 -1.08810 D30 1.03640 0.00007 -0.01156 0.01094 -0.00062 1.03577 D31 3.11827 -0.00013 -0.01297 0.01039 -0.00259 3.11568 D32 2.08289 0.00027 -0.01910 0.00451 -0.01458 2.06831 D33 -2.07269 -0.00009 -0.01797 -0.00035 -0.01831 -2.09100 D34 0.00918 -0.00029 -0.01938 -0.00090 -0.02028 -0.01110 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.13489 0.00024 -0.00117 0.00800 0.00670 3.14159 D37 -3.13489 -0.00024 0.00117 -0.00800 -0.00670 -3.14159 D38 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003195 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.073250 0.001800 NO RMS Displacement 0.024955 0.001200 NO Predicted change in Energy=-2.411419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119274 0.029440 0.038087 2 6 0 -0.059593 -0.060775 1.527317 3 7 0 1.115166 0.063961 2.248002 4 6 0 0.846798 -0.060775 3.599825 5 6 0 -0.509646 -0.254670 3.732470 6 6 0 -1.077857 -0.254670 2.433227 7 1 0 -2.117739 -0.381720 2.174675 8 1 0 -1.025766 -0.381720 4.671524 9 6 0 1.899739 0.029440 4.654662 10 1 0 2.654498 -0.759703 4.566984 11 1 0 2.428590 0.988759 4.645017 12 1 0 1.429898 -0.074698 5.632748 13 6 0 2.438487 0.204316 1.669261 14 1 0 2.904395 -0.767508 1.465501 15 1 0 2.381650 0.762984 0.734441 16 1 0 3.086287 0.762984 2.345628 17 1 0 0.457497 -0.759703 -0.456566 18 1 0 -1.156397 -0.074698 -0.280944 19 1 0 0.246837 0.988759 -0.343671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493153 0.000000 3 N 2.531553 1.383837 0.000000 4 C 3.691533 2.262042 1.383837 0.000000 5 C 3.725798 2.258947 2.223776 1.376637 0.000000 6 C 2.595437 1.376637 2.223776 2.258947 1.418060 7 H 2.954305 2.181294 3.264304 3.304926 2.242505 8 H 4.739148 3.304926 3.264304 2.181294 1.079049 9 C 5.038768 3.691533 2.531553 1.493153 2.595437 10 H 5.369122 4.134533 2.902695 2.166028 3.311084 11 H 5.351234 4.124637 2.885483 2.167029 3.318447 12 H 5.806119 4.367304 3.402174 2.114941 2.721265 13 C 3.038660 2.516114 1.451145 2.516114 3.627532 14 H 3.437326 3.047707 2.122496 3.047707 4.130112 15 H 2.697706 2.695719 2.093677 3.353323 4.287585 16 H 4.017270 3.353323 2.093677 2.695719 3.986186 17 H 1.095489 2.166028 2.902695 4.134533 4.328793 18 H 1.090068 2.114941 3.402174 4.367304 4.069172 19 H 1.095476 2.167029 2.885483 4.124637 4.328198 6 7 8 9 10 6 C 0.000000 7 H 1.079049 0.000000 8 H 2.242505 2.725190 0.000000 9 C 3.725798 4.739148 2.954305 0.000000 10 H 4.328793 5.351659 3.701100 1.095489 0.000000 11 H 4.328198 5.352561 3.716382 1.095476 1.764722 12 H 4.069172 4.963695 2.654902 1.090068 1.762024 13 C 3.627532 4.621480 4.621480 3.038660 3.061502 14 H 4.130112 5.086608 5.086608 3.437326 3.111544 15 H 3.986186 4.860980 5.331178 4.017270 4.132966 16 H 4.287585 5.331178 4.860980 2.697706 2.727533 17 H 3.311084 3.701100 5.351659 5.369122 5.482961 18 H 2.721265 2.654902 4.963695 5.806119 6.204398 19 H 3.318447 3.716382 5.352561 5.351234 5.741818 11 12 13 14 15 11 H 0.000000 12 H 1.761800 0.000000 13 C 3.077430 4.099309 0.000000 14 H 3.663357 4.474380 1.096827 0.000000 15 H 3.917369 5.059739 1.090517 1.774856 0.000000 16 H 2.402234 3.774982 1.090517 1.774856 1.758532 17 H 5.741818 6.204398 3.061502 3.111544 2.727533 18 H 6.184510 6.454508 4.099309 4.474380 3.774982 19 H 5.444911 6.184510 3.077430 3.663357 2.402234 16 17 18 19 16 H 0.000000 17 H 4.132966 0.000000 18 H 5.059739 1.762024 0.000000 19 H 3.917369 1.764722 1.761800 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011725 0.256551 2.519384 2 6 0 0.011725 -0.292953 1.131021 3 7 0 0.005471 0.504391 -0.000000 4 6 0 0.011725 -0.292953 -1.131021 5 6 0 0.033222 -1.603140 -0.709030 6 6 0 0.033222 -1.603140 0.709030 7 1 0 0.047306 -2.461627 1.362595 8 1 0 0.047306 -2.461627 -1.362595 9 6 0 0.011725 0.256551 -2.519384 10 1 0 -0.886009 0.843783 -2.741481 11 1 0 0.877843 0.895825 -2.722455 12 1 0 0.044016 -0.571776 -3.227254 13 6 0 -0.093203 1.952177 -0.000000 14 1 0 -1.135327 2.294242 -0.000000 15 1 0 0.404936 2.362024 0.879266 16 1 0 0.404936 2.362024 -0.879266 17 1 0 -0.886009 0.843783 2.741481 18 1 0 0.044016 -0.571776 3.227254 19 1 0 0.877843 0.895825 2.722455 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3286867 1.9721093 1.2681067 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.0299266177 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.06D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999860 -0.000000 -0.000000 0.016732 Ang= 1.92 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.212976867 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000606008 -0.000713068 0.000289789 2 6 -0.001847528 0.000242580 0.001148954 3 7 0.002518071 0.000426766 -0.001101253 4 6 -0.002097873 0.000242580 0.000576528 5 6 0.002171569 -0.000198163 0.001356097 6 6 0.000478540 -0.000198163 -0.002515097 7 1 -0.000155897 0.000234431 0.000471293 8 1 -0.000451880 0.000234431 -0.000205487 9 6 0.000198634 -0.000713068 -0.000641691 10 1 0.000079005 0.000073971 -0.000085533 11 1 -0.000231005 0.000069434 -0.000084801 12 1 0.000213391 0.000060601 0.000160963 13 6 0.000553934 0.000774745 -0.000242257 14 1 -0.000929156 0.001028127 0.000406357 15 1 -0.000486703 -0.000884605 0.000459317 16 1 -0.000667667 -0.000884605 0.000045535 17 1 0.000116438 0.000073971 0.000000058 18 1 0.000026682 0.000060601 -0.000265957 19 1 -0.000094561 0.000069434 0.000227185 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518071 RMS 0.000825698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001658365 RMS 0.000486657 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 DE= -3.14D-04 DEPred=-2.41D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.4002D+00 4.3967D-01 Trust test= 1.30D+00 RLast= 1.47D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.00587 0.00820 0.01563 0.01730 Eigenvalues --- 0.02019 0.02107 0.02166 0.03652 0.06892 Eigenvalues --- 0.06935 0.06957 0.07402 0.07420 0.09692 Eigenvalues --- 0.10699 0.13205 0.15012 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16141 Eigenvalues --- 0.16306 0.16412 0.21575 0.22826 0.24890 Eigenvalues --- 0.24997 0.28238 0.32809 0.32973 0.34072 Eigenvalues --- 0.34429 0.34429 0.34469 0.34494 0.34634 Eigenvalues --- 0.34813 0.34814 0.34967 0.36077 0.36127 Eigenvalues --- 0.38074 0.42208 0.43960 0.46608 0.49574 Eigenvalues --- 0.52364 RFO step: Lambda=-6.93514315D-05 EMin= 1.84750072D-03 Quartic linear search produced a step of 0.46295. Iteration 1 RMS(Cart)= 0.01717574 RMS(Int)= 0.00020527 Iteration 2 RMS(Cart)= 0.00023222 RMS(Int)= 0.00005560 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005560 ClnCor: largest displacement from symmetrization is 2.81D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82165 -0.00031 -0.00115 0.00034 -0.00082 2.82083 R2 2.07017 0.00001 -0.00044 -0.00011 -0.00056 2.06961 R3 2.05993 0.00005 0.00006 0.00009 0.00015 2.06008 R4 2.07015 -0.00005 0.00038 -0.00009 0.00030 2.07045 R5 2.61507 -0.00004 0.00206 -0.00033 0.00176 2.61684 R6 2.60147 -0.00116 -0.00188 -0.00156 -0.00345 2.59801 R7 2.61507 -0.00004 0.00206 -0.00033 0.00176 2.61684 R8 2.74227 -0.00166 -0.00115 -0.00179 -0.00294 2.73932 R9 2.60147 -0.00116 -0.00188 -0.00156 -0.00345 2.59801 R10 2.82165 -0.00031 -0.00115 0.00034 -0.00082 2.82083 R11 2.67975 0.00138 0.00163 0.00263 0.00422 2.68397 R12 2.03911 0.00001 0.00011 -0.00011 -0.00000 2.03911 R13 2.03911 0.00001 0.00011 -0.00011 -0.00000 2.03911 R14 2.07017 0.00001 -0.00044 -0.00011 -0.00056 2.06961 R15 2.07015 -0.00005 0.00038 -0.00009 0.00030 2.07045 R16 2.05993 0.00005 0.00006 0.00009 0.00015 2.06008 R17 2.07270 -0.00138 -0.00159 -0.00175 -0.00334 2.06936 R18 2.06078 -0.00082 -0.00208 -0.00065 -0.00273 2.05805 R19 2.06078 -0.00082 -0.00208 -0.00065 -0.00273 2.05805 A1 1.96685 0.00002 -0.00074 0.00006 -0.00069 1.96617 A2 1.90092 0.00046 0.00301 0.00160 0.00460 1.90552 A3 1.96830 -0.00043 -0.00117 -0.00143 -0.00260 1.96570 A4 1.87544 -0.00007 0.00087 -0.00045 0.00041 1.87586 A5 1.87288 0.00011 -0.00021 0.00028 0.00006 1.87295 A6 1.87511 -0.00009 -0.00176 -0.00005 -0.00180 1.87331 A7 2.15065 -0.00134 -0.00550 -0.00115 -0.00672 2.14394 A8 2.25916 0.00106 0.00593 -0.00014 0.00572 2.26489 A9 1.87329 0.00028 -0.00030 0.00132 0.00106 1.87436 A10 1.91345 -0.00017 -0.00033 -0.00109 -0.00151 1.91193 A11 2.18359 0.00008 0.00130 0.00001 0.00104 2.18463 A12 2.18359 0.00008 0.00130 0.00001 0.00104 2.18463 A13 1.87329 0.00028 -0.00030 0.00132 0.00106 1.87436 A14 2.15065 -0.00134 -0.00550 -0.00115 -0.00672 2.14394 A15 2.25916 0.00106 0.00593 -0.00014 0.00572 2.26489 A16 1.88235 -0.00020 0.00048 -0.00078 -0.00030 1.88205 A17 2.17941 0.00058 0.00204 0.00282 0.00485 2.18426 A18 2.22142 -0.00038 -0.00252 -0.00204 -0.00456 2.21687 A19 1.88235 -0.00020 0.00048 -0.00078 -0.00030 1.88205 A20 2.17941 0.00058 0.00204 0.00282 0.00485 2.18426 A21 2.22142 -0.00038 -0.00252 -0.00204 -0.00456 2.21687 A22 1.96685 0.00002 -0.00074 0.00006 -0.00069 1.96617 A23 1.96830 -0.00043 -0.00117 -0.00143 -0.00260 1.96570 A24 1.90092 0.00046 0.00301 0.00160 0.00460 1.90552 A25 1.87288 0.00011 -0.00021 0.00028 0.00006 1.87295 A26 1.87544 -0.00007 0.00087 -0.00045 0.00041 1.87586 A27 1.87511 -0.00009 -0.00176 -0.00005 -0.00180 1.87331 A28 1.95600 -0.00060 -0.00295 -0.00105 -0.00402 1.95198 A29 1.92186 -0.00036 -0.00078 -0.00064 -0.00144 1.92042 A30 1.92186 -0.00036 -0.00078 -0.00064 -0.00144 1.92042 A31 1.89315 0.00026 -0.00134 0.00065 -0.00071 1.89244 A32 1.89315 0.00026 -0.00134 0.00065 -0.00071 1.89244 A33 1.87569 0.00088 0.00770 0.00115 0.00885 1.88454 D1 1.08810 -0.00026 -0.00144 -0.03556 -0.03699 1.05112 D2 -2.06831 -0.00015 0.00675 -0.03212 -0.02537 -2.09368 D3 -3.11568 -0.00002 0.00120 -0.03502 -0.03381 3.13370 D4 0.01110 0.00009 0.00939 -0.03157 -0.02219 -0.01109 D5 -1.03577 -0.00010 0.00029 -0.03490 -0.03461 -1.07038 D6 2.09100 0.00001 0.00847 -0.03146 -0.02300 2.06800 D7 3.13814 0.00023 0.00363 0.00532 0.00885 -3.13619 D8 -0.07707 0.00010 0.02771 -0.01017 0.01745 -0.05962 D9 0.00854 0.00014 -0.00312 0.00254 -0.00055 0.00799 D10 3.07651 0.00000 0.02096 -0.01295 0.00805 3.08456 D11 -3.13377 -0.00017 -0.00519 -0.00454 -0.00983 3.13958 D12 0.00782 -0.00024 -0.00817 -0.00632 -0.01458 -0.00676 D13 -0.00517 -0.00008 0.00189 -0.00154 0.00033 -0.00484 D14 3.13643 -0.00016 -0.00110 -0.00332 -0.00442 3.13201 D15 -0.00854 -0.00014 0.00312 -0.00254 0.00055 -0.00799 D16 -3.13814 -0.00023 -0.00363 -0.00532 -0.00885 3.13619 D17 -3.07651 -0.00000 -0.02096 0.01295 -0.00805 -3.08456 D18 0.07707 -0.00010 -0.02771 0.01017 -0.01745 0.05962 D19 -1.52840 0.00008 -0.01381 0.00894 -0.00491 -1.53331 D20 0.58055 -0.00023 -0.01806 0.00862 -0.00947 0.57108 D21 2.64583 0.00040 -0.00956 0.00926 -0.00035 2.64549 D22 1.52840 -0.00008 0.01381 -0.00894 0.00491 1.53331 D23 -2.64583 -0.00040 0.00956 -0.00926 0.00035 -2.64549 D24 -0.58055 0.00023 0.01806 -0.00862 0.00947 -0.57108 D25 0.00517 0.00008 -0.00189 0.00154 -0.00033 0.00484 D26 -3.13643 0.00016 0.00110 0.00332 0.00442 -3.13201 D27 3.13377 0.00017 0.00519 0.00454 0.00983 -3.13958 D28 -0.00782 0.00024 0.00817 0.00632 0.01458 0.00676 D29 -1.08810 0.00026 0.00144 0.03556 0.03699 -1.05112 D30 1.03577 0.00010 -0.00029 0.03490 0.03461 1.07038 D31 3.11568 0.00002 -0.00120 0.03502 0.03381 -3.13370 D32 2.06831 0.00015 -0.00675 0.03212 0.02537 2.09368 D33 -2.09100 -0.00001 -0.00847 0.03146 0.02300 -2.06800 D34 -0.01110 -0.00009 -0.00939 0.03157 0.02219 0.01109 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00007 0.00310 0.00184 0.00486 -3.13673 D37 -3.14159 -0.00007 -0.00310 -0.00184 -0.00486 3.13673 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001658 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.065522 0.001800 NO RMS Displacement 0.017186 0.001200 NO Predicted change in Energy=-7.038209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113175 0.021736 0.039291 2 6 0 -0.064254 -0.056052 1.529181 3 7 0 1.112390 0.064980 2.249216 4 6 0 0.842265 -0.056052 3.601982 5 6 0 -0.513105 -0.243997 3.735202 6 6 0 -1.082212 -0.243997 2.433912 7 1 0 -2.124264 -0.363580 2.180588 8 1 0 -1.034538 -0.363580 4.672301 9 6 0 1.902996 0.021736 4.649367 10 1 0 2.666647 -0.754902 4.534829 11 1 0 2.419182 0.988134 4.655567 12 1 0 1.447310 -0.109371 5.630991 13 6 0 2.434020 0.208211 1.671215 14 1 0 2.897466 -0.763022 1.468531 15 1 0 2.374044 0.762949 0.735936 16 1 0 3.080026 0.762949 2.350198 17 1 0 0.489355 -0.754902 -0.443658 18 1 0 -1.143286 -0.109371 -0.292535 19 1 0 0.232703 0.988134 -0.343925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492721 0.000000 3 N 2.527380 1.384771 0.000000 4 C 3.689402 2.262361 1.384771 0.000000 5 C 3.726972 2.259053 2.223928 1.374809 0.000000 6 C 2.596894 1.374809 2.223928 2.259053 1.420295 7 H 2.962786 2.182326 3.265624 3.303820 2.242088 8 H 4.739426 3.303820 3.265624 2.182326 1.079048 9 C 5.031674 3.689402 2.527380 1.492721 2.596894 10 H 5.342326 4.120696 2.883045 2.164940 3.318321 11 H 5.353202 4.126993 2.889714 2.164956 3.311122 12 H 5.806842 4.371786 3.402789 2.117971 2.730452 13 C 3.030866 2.516223 1.449588 2.516223 3.626304 14 H 3.423818 3.045533 2.116968 3.045533 4.127855 15 H 2.687186 2.691709 2.090203 3.351317 4.283126 16 H 4.010763 3.351317 2.090203 2.691709 3.980297 17 H 1.095193 2.164940 2.883045 4.120696 4.327681 18 H 1.090150 2.117971 3.402789 4.371786 4.078961 19 H 1.095633 2.164956 2.889714 4.126993 4.325929 6 7 8 9 10 6 C 0.000000 7 H 1.079048 0.000000 8 H 2.242088 2.719583 0.000000 9 C 3.726972 4.739426 2.962786 0.000000 10 H 4.327681 5.352421 3.724352 1.095193 0.000000 11 H 4.325929 5.347481 3.708853 1.095633 1.764651 12 H 4.078961 4.972529 2.672691 1.090150 1.762120 13 C 3.626304 4.622159 4.622159 3.030866 3.030180 14 H 4.127855 5.087666 5.087666 3.423818 3.074985 15 H 3.980297 4.857042 5.327519 4.010763 4.101351 16 H 4.283126 5.327519 4.857042 2.687186 2.692093 17 H 3.318321 3.724352 5.352421 5.342326 5.433777 18 H 2.730452 2.672691 4.972529 5.806842 6.183506 19 H 3.311122 3.708853 5.347481 5.353202 5.724029 11 12 13 14 15 11 H 0.000000 12 H 1.760825 0.000000 13 C 3.084617 4.093200 0.000000 14 H 3.667765 4.456040 1.095060 0.000000 15 H 3.926354 5.057800 1.089071 1.771793 0.000000 16 H 2.408765 3.767002 1.089071 1.771793 1.761889 17 H 5.724029 6.183506 3.030180 3.074985 2.692093 18 H 6.195112 6.465242 4.093200 4.456040 3.767002 19 H 5.456704 6.195112 3.084617 3.667765 2.408765 16 17 18 19 16 H 0.000000 17 H 4.101351 0.000000 18 H 5.057800 1.762120 0.000000 19 H 3.926354 1.764651 1.760825 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006812 0.261344 2.515837 2 6 0 0.009126 -0.296275 1.131181 3 7 0 0.015521 0.502461 -0.000000 4 6 0 0.009126 -0.296275 -1.131181 5 6 0 0.009126 -1.605027 -0.710148 6 6 0 0.009126 -1.605027 0.710148 7 1 0 0.013312 -2.466589 1.359792 8 1 0 0.013312 -2.466589 -1.359792 9 6 0 0.006812 0.261344 -2.515837 10 1 0 -0.868843 0.887645 -2.716888 11 1 0 0.895634 0.865699 -2.728352 12 1 0 -0.006494 -0.559918 -3.232621 13 6 0 -0.049884 1.950573 -0.000000 14 1 0 -1.083690 2.311685 -0.000000 15 1 0 0.453177 2.346734 0.880944 16 1 0 0.453177 2.346734 -0.880944 17 1 0 -0.868843 0.887645 2.716888 18 1 0 -0.006494 -0.559918 3.232621 19 1 0 0.895634 0.865699 2.728352 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3283583 1.9763968 1.2696471 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.1931884954 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.04D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999955 0.000000 -0.000000 0.009514 Ang= 1.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.213053682 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114247 0.000032895 -0.000025477 2 6 -0.000023178 -0.000134868 0.000367815 3 7 0.000105286 0.000541731 -0.000046046 4 6 -0.000285801 -0.000134868 -0.000232687 5 6 0.000312394 -0.000042239 0.000347031 6 6 -0.000042725 -0.000042239 -0.000464968 7 1 -0.000011065 0.000030250 0.000097664 8 1 -0.000079221 0.000030250 -0.000058178 9 6 0.000096267 0.000032895 -0.000066590 10 1 0.000024631 -0.000059821 -0.000043345 11 1 -0.000017814 0.000018718 -0.000035505 12 1 -0.000001097 -0.000011248 -0.000005456 13 6 -0.000113985 -0.000257195 0.000049850 14 1 -0.000057602 0.000072011 0.000025192 15 1 -0.000055894 -0.000011962 -0.000010511 16 1 -0.000030228 -0.000011962 0.000048175 17 1 0.000048548 -0.000059821 0.000011341 18 1 0.000003261 -0.000011248 0.000004509 19 1 0.000013976 0.000018718 0.000037184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541731 RMS 0.000146231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339242 RMS 0.000101743 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 DE= -7.68D-05 DEPred=-7.04D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.4002D+00 3.4305D-01 Trust test= 1.09D+00 RLast= 1.14D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00634 0.00820 0.01564 0.01642 Eigenvalues --- 0.02021 0.02111 0.02165 0.03608 0.06892 Eigenvalues --- 0.06947 0.06952 0.07377 0.07413 0.09499 Eigenvalues --- 0.10730 0.13218 0.14489 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16162 Eigenvalues --- 0.16268 0.16443 0.20940 0.22828 0.24914 Eigenvalues --- 0.25000 0.28148 0.32809 0.32992 0.33959 Eigenvalues --- 0.34429 0.34429 0.34469 0.34490 0.34626 Eigenvalues --- 0.34791 0.34813 0.34961 0.36077 0.36127 Eigenvalues --- 0.38776 0.41508 0.43962 0.46091 0.49574 Eigenvalues --- 0.51803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 RFO step: Lambda=-8.43869749D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90297 0.09703 Iteration 1 RMS(Cart)= 0.00299155 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000408 ClnCor: largest displacement from symmetrization is 4.15D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82083 -0.00003 0.00008 -0.00019 -0.00012 2.82072 R2 2.06961 0.00006 0.00005 0.00013 0.00018 2.06979 R3 2.06008 -0.00000 -0.00001 -0.00002 -0.00003 2.06005 R4 2.07045 0.00001 -0.00003 0.00009 0.00007 2.07051 R5 2.61684 -0.00031 -0.00017 0.00016 -0.00001 2.61683 R6 2.59801 -0.00012 0.00034 -0.00107 -0.00074 2.59727 R7 2.61684 -0.00031 -0.00017 0.00016 -0.00001 2.61683 R8 2.73932 -0.00030 0.00029 -0.00030 -0.00002 2.73931 R9 2.59801 -0.00012 0.00034 -0.00107 -0.00074 2.59727 R10 2.82083 -0.00003 0.00008 -0.00019 -0.00012 2.82072 R11 2.68397 0.00027 -0.00041 0.00180 0.00139 2.68536 R12 2.03911 -0.00002 0.00000 -0.00005 -0.00005 2.03906 R13 2.03911 -0.00002 0.00000 -0.00005 -0.00005 2.03906 R14 2.06961 0.00006 0.00005 0.00013 0.00018 2.06979 R15 2.07045 0.00001 -0.00003 0.00009 0.00007 2.07051 R16 2.06008 -0.00000 -0.00001 -0.00002 -0.00003 2.06005 R17 2.06936 -0.00009 0.00032 -0.00042 -0.00010 2.06926 R18 2.05805 0.00001 0.00027 -0.00029 -0.00002 2.05802 R19 2.05805 0.00001 0.00027 -0.00029 -0.00002 2.05802 A1 1.96617 -0.00006 0.00007 -0.00058 -0.00051 1.96565 A2 1.90552 0.00002 -0.00045 0.00084 0.00040 1.90592 A3 1.96570 -0.00005 0.00025 -0.00063 -0.00038 1.96532 A4 1.87586 0.00002 -0.00004 0.00018 0.00014 1.87600 A5 1.87295 0.00004 -0.00001 0.00015 0.00015 1.87309 A6 1.87331 0.00003 0.00018 0.00009 0.00026 1.87357 A7 2.14394 -0.00034 0.00065 -0.00254 -0.00189 2.14205 A8 2.26489 0.00024 -0.00056 0.00214 0.00158 2.26647 A9 1.87436 0.00010 -0.00010 0.00040 0.00031 1.87466 A10 1.91193 0.00005 0.00015 -0.00029 -0.00016 1.91178 A11 2.18463 -0.00003 -0.00010 -0.00018 -0.00031 2.18432 A12 2.18463 -0.00003 -0.00010 -0.00018 -0.00031 2.18432 A13 1.87436 0.00010 -0.00010 0.00040 0.00031 1.87466 A14 2.14394 -0.00034 0.00065 -0.00254 -0.00189 2.14205 A15 2.26489 0.00024 -0.00056 0.00214 0.00158 2.26647 A16 1.88205 -0.00013 0.00003 -0.00027 -0.00024 1.88181 A17 2.18426 0.00016 -0.00047 0.00158 0.00111 2.18537 A18 2.21687 -0.00003 0.00044 -0.00132 -0.00088 2.21599 A19 1.88205 -0.00013 0.00003 -0.00027 -0.00024 1.88181 A20 2.18426 0.00016 -0.00047 0.00158 0.00111 2.18537 A21 2.21687 -0.00003 0.00044 -0.00132 -0.00088 2.21599 A22 1.96617 -0.00006 0.00007 -0.00058 -0.00051 1.96565 A23 1.96570 -0.00005 0.00025 -0.00063 -0.00038 1.96532 A24 1.90552 0.00002 -0.00045 0.00084 0.00040 1.90592 A25 1.87295 0.00004 -0.00001 0.00015 0.00015 1.87309 A26 1.87586 0.00002 -0.00004 0.00018 0.00014 1.87600 A27 1.87331 0.00003 0.00018 0.00009 0.00026 1.87357 A28 1.95198 -0.00001 0.00039 -0.00054 -0.00015 1.95183 A29 1.92042 -0.00006 0.00014 -0.00047 -0.00033 1.92010 A30 1.92042 -0.00006 0.00014 -0.00047 -0.00033 1.92010 A31 1.89244 0.00003 0.00007 -0.00011 -0.00004 1.89240 A32 1.89244 0.00003 0.00007 -0.00011 -0.00004 1.89240 A33 1.88454 0.00007 -0.00086 0.00179 0.00093 1.88547 D1 1.05112 -0.00001 0.00359 -0.00141 0.00218 1.05329 D2 -2.09368 -0.00001 0.00246 0.00029 0.00275 -2.09093 D3 3.13370 -0.00001 0.00328 -0.00098 0.00229 3.13600 D4 -0.01109 -0.00000 0.00215 0.00072 0.00287 -0.00822 D5 -1.07038 0.00001 0.00336 -0.00071 0.00265 -1.06774 D6 2.06800 0.00001 0.00223 0.00099 0.00322 2.07123 D7 -3.13619 0.00006 -0.00086 0.00341 0.00256 -3.13363 D8 -0.05962 -0.00004 -0.00169 -0.00728 -0.00897 -0.06859 D9 0.00799 0.00005 0.00005 0.00204 0.00209 0.01008 D10 3.08456 -0.00005 -0.00078 -0.00865 -0.00943 3.07512 D11 3.13958 -0.00004 0.00095 -0.00273 -0.00177 3.13781 D12 -0.00676 -0.00004 0.00141 -0.00461 -0.00319 -0.00995 D13 -0.00484 -0.00003 -0.00003 -0.00124 -0.00127 -0.00611 D14 3.13201 -0.00003 0.00043 -0.00311 -0.00269 3.12932 D15 -0.00799 -0.00005 -0.00005 -0.00204 -0.00209 -0.01008 D16 3.13619 -0.00006 0.00086 -0.00341 -0.00256 3.13363 D17 -3.08456 0.00005 0.00078 0.00865 0.00943 -3.07512 D18 0.05962 0.00004 0.00169 0.00728 0.00897 0.06859 D19 -1.53331 0.00006 0.00048 0.00616 0.00664 -1.52667 D20 0.57108 0.00005 0.00092 0.00535 0.00627 0.57735 D21 2.64549 0.00006 0.00003 0.00698 0.00701 2.65250 D22 1.53331 -0.00006 -0.00048 -0.00616 -0.00664 1.52667 D23 -2.64549 -0.00006 -0.00003 -0.00698 -0.00701 -2.65250 D24 -0.57108 -0.00005 -0.00092 -0.00535 -0.00627 -0.57735 D25 0.00484 0.00003 0.00003 0.00124 0.00127 0.00611 D26 -3.13201 0.00003 -0.00043 0.00311 0.00269 -3.12932 D27 -3.13958 0.00004 -0.00095 0.00273 0.00177 -3.13781 D28 0.00676 0.00004 -0.00141 0.00461 0.00319 0.00995 D29 -1.05112 0.00001 -0.00359 0.00141 -0.00218 -1.05329 D30 1.07038 -0.00001 -0.00336 0.00071 -0.00265 1.06774 D31 -3.13370 0.00001 -0.00328 0.00098 -0.00229 -3.13600 D32 2.09368 0.00001 -0.00246 -0.00029 -0.00275 2.09093 D33 -2.06800 -0.00001 -0.00223 -0.00099 -0.00322 -2.07123 D34 0.01109 0.00000 -0.00215 -0.00072 -0.00287 0.00822 D35 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D36 -3.13673 -0.00000 -0.00047 0.00191 0.00144 -3.13529 D37 3.13673 0.00000 0.00047 -0.00191 -0.00144 3.13529 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.010348 0.001800 NO RMS Displacement 0.002996 0.001200 NO Predicted change in Energy=-4.232890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111730 0.023252 0.039910 2 6 0 -0.065580 -0.054423 1.529833 3 7 0 1.110568 0.070453 2.250013 4 6 0 0.840886 -0.054423 3.602513 5 6 0 -0.513585 -0.245902 3.735813 6 6 0 -1.082986 -0.245902 2.433850 7 1 0 -2.125081 -0.366685 2.181387 8 1 0 -1.035679 -0.366685 4.672359 9 6 0 1.903523 0.023252 4.647885 10 1 0 2.667168 -0.753164 4.530926 11 1 0 2.419295 0.989916 4.653106 12 1 0 1.450156 -0.108575 5.630467 13 6 0 2.432776 0.207086 1.671758 14 1 0 2.891990 -0.766479 1.470926 15 1 0 2.374722 0.760051 0.735325 16 1 0 3.080935 0.760051 2.350115 17 1 0 0.492574 -0.753164 -0.441391 18 1 0 -1.140969 -0.108575 -0.294269 19 1 0 0.234587 0.989916 -0.342337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492660 0.000000 3 N 2.526024 1.384766 0.000000 4 C 3.688584 2.262229 1.384766 0.000000 5 C 3.727416 2.259142 2.223860 1.374419 0.000000 6 C 2.597447 1.374419 2.223860 2.259142 1.421029 7 H 2.965056 2.182562 3.265765 3.303645 2.242264 8 H 4.739759 3.303645 3.265765 2.182562 1.079022 9 C 5.029382 3.688584 2.526024 1.492660 2.597447 10 H 5.338008 4.118581 2.881651 2.164601 3.317637 11 H 5.349963 4.125540 2.886699 2.164662 3.312168 12 H 5.806134 4.372137 3.402181 2.118193 2.732188 13 C 3.028405 2.516011 1.449580 2.516011 3.625819 14 H 3.419622 3.042649 2.116813 3.042649 4.122943 15 H 2.684943 2.692524 2.089955 3.352131 4.284529 16 H 4.009119 3.352131 2.089955 2.692524 3.981542 17 H 1.095288 2.164601 2.881651 4.118581 4.326511 18 H 1.090131 2.118193 3.402181 4.372137 4.080934 19 H 1.095668 2.164662 2.886699 4.125540 4.326466 6 7 8 9 10 6 C 0.000000 7 H 1.079022 0.000000 8 H 2.242264 2.718775 0.000000 9 C 3.727416 4.739759 2.965056 0.000000 10 H 4.326511 5.351201 3.725647 1.095288 0.000000 11 H 4.326466 5.348001 3.711816 1.095668 1.764851 12 H 4.080934 4.974444 2.676559 1.090131 1.762272 13 C 3.625819 4.622012 4.622012 3.028405 3.025204 14 H 4.122943 5.082873 5.082873 3.419622 3.068277 15 H 3.981542 4.858895 5.329222 4.009119 4.096576 16 H 4.284529 5.329222 4.858895 2.684943 2.686440 17 H 3.317637 3.725647 5.351201 5.338008 5.427043 18 H 2.732188 2.676559 4.974444 5.806134 6.180608 19 H 3.312168 3.711816 5.348001 5.349963 5.718782 11 12 13 14 15 11 H 0.000000 12 H 1.761008 0.000000 13 C 3.082440 4.091034 0.000000 14 H 3.665329 4.451237 1.095007 0.000000 15 H 3.924771 5.056852 1.089058 1.771714 0.000000 16 H 2.407150 3.764925 1.089058 1.771714 1.762466 17 H 5.718782 6.180608 3.025204 3.068277 2.686440 18 H 6.193438 6.466562 4.091034 4.451237 3.764925 19 H 5.452283 6.193438 3.082440 3.665329 2.407150 16 17 18 19 16 H 0.000000 17 H 4.096576 0.000000 18 H 5.056852 1.762272 0.000000 19 H 3.924771 1.764851 1.761008 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006708 0.263038 2.514691 2 6 0 0.011046 -0.297080 1.131115 3 7 0 0.019114 0.501727 -0.000000 4 6 0 0.011046 -0.297080 -1.131115 5 6 0 0.011046 -1.605560 -0.710515 6 6 0 0.011046 -1.605560 0.710515 7 1 0 0.016479 -2.467664 1.359387 8 1 0 0.016479 -2.467664 -1.359387 9 6 0 0.006708 0.263038 -2.514691 10 1 0 -0.870594 0.887909 -2.713521 11 1 0 0.894120 0.869896 -2.726142 12 1 0 -0.005299 -0.556639 -3.233281 13 6 0 -0.056906 1.949312 -0.000000 14 1 0 -1.093336 2.302658 -0.000000 15 1 0 0.442981 2.348799 0.881233 16 1 0 0.442981 2.348799 -0.881233 17 1 0 -0.870594 0.887909 2.713521 18 1 0 -0.005299 -0.556639 3.233281 19 1 0 0.894120 0.869896 2.726142 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3279970 1.9777550 1.2702034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.2361420877 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.03D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001195 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.213058477 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001078 0.000040778 -0.000062677 2 6 0.000265806 0.000001519 0.000114825 3 7 0.000066667 0.000148378 -0.000029156 4 6 0.000096143 0.000001519 -0.000273120 5 6 -0.000094649 -0.000025544 -0.000000764 6 6 -0.000063695 -0.000025544 0.000070014 7 1 -0.000000891 0.000003412 0.000023515 8 1 -0.000017870 0.000003412 -0.000015310 9 6 0.000045288 0.000040778 0.000043342 10 1 -0.000006201 -0.000014033 -0.000005000 11 1 -0.000030773 -0.000023130 -0.000003222 12 1 0.000006669 -0.000012669 0.000012840 13 6 -0.000208604 -0.000178976 0.000091231 14 1 -0.000027775 0.000023627 0.000012147 15 1 0.000008623 0.000033153 0.000026628 16 1 -0.000013698 0.000033153 -0.000024408 17 1 -0.000000538 -0.000014033 0.000007947 18 1 -0.000004900 -0.000012669 -0.000013614 19 1 -0.000018525 -0.000023130 0.000024783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273120 RMS 0.000074914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270705 RMS 0.000044464 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 DE= -4.80D-06 DEPred=-4.23D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 2.4002D+00 8.3937D-02 Trust test= 1.13D+00 RLast= 2.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00490 0.00820 0.01564 0.01572 Eigenvalues --- 0.02022 0.02109 0.02165 0.03589 0.06892 Eigenvalues --- 0.06957 0.06984 0.07376 0.07413 0.09974 Eigenvalues --- 0.10732 0.13133 0.14468 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16170 Eigenvalues --- 0.16285 0.16464 0.22509 0.22829 0.24882 Eigenvalues --- 0.25000 0.27965 0.32742 0.32809 0.34419 Eigenvalues --- 0.34429 0.34429 0.34469 0.34560 0.34702 Eigenvalues --- 0.34787 0.34813 0.35219 0.36077 0.36181 Eigenvalues --- 0.38585 0.39780 0.43962 0.45017 0.49574 Eigenvalues --- 0.52529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 RFO step: Lambda=-1.25797486D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37620 -0.30870 -0.06750 Iteration 1 RMS(Cart)= 0.00172657 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 ClnCor: largest displacement from symmetrization is 3.04D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82072 0.00004 -0.00010 0.00027 0.00017 2.82089 R2 2.06979 0.00001 0.00003 -0.00001 0.00002 2.06981 R3 2.06005 0.00001 -0.00000 0.00002 0.00002 2.06007 R4 2.07051 -0.00003 0.00004 -0.00012 -0.00008 2.07043 R5 2.61683 -0.00016 0.00012 -0.00042 -0.00030 2.61653 R6 2.59727 0.00009 -0.00051 0.00058 0.00007 2.59734 R7 2.61683 -0.00016 0.00012 -0.00042 -0.00030 2.61653 R8 2.73931 -0.00027 -0.00020 -0.00045 -0.00065 2.73866 R9 2.59727 0.00009 -0.00051 0.00058 0.00007 2.59734 R10 2.82072 0.00004 -0.00010 0.00027 0.00017 2.82089 R11 2.68536 -0.00009 0.00081 -0.00074 0.00006 2.68542 R12 2.03906 -0.00001 -0.00002 -0.00001 -0.00002 2.03903 R13 2.03906 -0.00001 -0.00002 -0.00001 -0.00002 2.03903 R14 2.06979 0.00001 0.00003 -0.00001 0.00002 2.06981 R15 2.07051 -0.00003 0.00004 -0.00012 -0.00008 2.07043 R16 2.06005 0.00001 -0.00000 0.00002 0.00002 2.06007 R17 2.06926 -0.00003 -0.00026 0.00018 -0.00009 2.06917 R18 2.05802 -0.00001 -0.00019 0.00021 0.00002 2.05804 R19 2.05802 -0.00001 -0.00019 0.00021 0.00002 2.05804 A1 1.96565 -0.00002 -0.00024 0.00011 -0.00013 1.96553 A2 1.90592 0.00002 0.00046 -0.00037 0.00009 1.90601 A3 1.96532 -0.00001 -0.00032 0.00023 -0.00009 1.96523 A4 1.87600 -0.00001 0.00008 -0.00017 -0.00009 1.87590 A5 1.87309 0.00002 0.00006 0.00006 0.00012 1.87322 A6 1.87357 0.00000 -0.00002 0.00013 0.00011 1.87367 A7 2.14205 0.00000 -0.00116 0.00116 -0.00001 2.14204 A8 2.26647 -0.00003 0.00098 -0.00111 -0.00013 2.26634 A9 1.87466 0.00003 0.00019 -0.00005 0.00014 1.87480 A10 1.91178 0.00002 -0.00016 0.00014 -0.00003 1.91175 A11 2.18432 -0.00001 -0.00005 -0.00010 -0.00015 2.18417 A12 2.18432 -0.00001 -0.00005 -0.00010 -0.00015 2.18417 A13 1.87466 0.00003 0.00019 -0.00005 0.00014 1.87480 A14 2.14205 0.00000 -0.00116 0.00116 -0.00001 2.14204 A15 2.26647 -0.00003 0.00098 -0.00111 -0.00013 2.26634 A16 1.88181 -0.00004 -0.00011 -0.00002 -0.00013 1.88168 A17 2.18537 0.00004 0.00074 -0.00044 0.00030 2.18567 A18 2.21599 -0.00000 -0.00064 0.00046 -0.00018 2.21581 A19 1.88181 -0.00004 -0.00011 -0.00002 -0.00013 1.88168 A20 2.18537 0.00004 0.00074 -0.00044 0.00030 2.18567 A21 2.21599 -0.00000 -0.00064 0.00046 -0.00018 2.21581 A22 1.96565 -0.00002 -0.00024 0.00011 -0.00013 1.96553 A23 1.96532 -0.00001 -0.00032 0.00023 -0.00009 1.96523 A24 1.90592 0.00002 0.00046 -0.00037 0.00009 1.90601 A25 1.87309 0.00002 0.00006 0.00006 0.00012 1.87322 A26 1.87600 -0.00001 0.00008 -0.00017 -0.00009 1.87590 A27 1.87357 0.00000 -0.00002 0.00013 0.00011 1.87367 A28 1.95183 -0.00001 -0.00033 0.00038 0.00005 1.95188 A29 1.92010 0.00000 -0.00022 0.00026 0.00004 1.92014 A30 1.92010 0.00000 -0.00022 0.00026 0.00004 1.92014 A31 1.89240 0.00002 -0.00006 0.00022 0.00015 1.89255 A32 1.89240 0.00002 -0.00006 0.00022 0.00015 1.89255 A33 1.88547 -0.00003 0.00095 -0.00140 -0.00045 1.88502 D1 1.05329 -0.00000 -0.00168 0.00006 -0.00162 1.05167 D2 -2.09093 0.00000 -0.00068 -0.00095 -0.00163 -2.09256 D3 3.13600 -0.00001 -0.00142 -0.00034 -0.00175 3.13424 D4 -0.00822 -0.00001 -0.00042 -0.00134 -0.00176 -0.00999 D5 -1.06774 -0.00001 -0.00134 -0.00028 -0.00162 -1.06936 D6 2.07123 -0.00000 -0.00034 -0.00129 -0.00163 2.06960 D7 -3.13363 0.00001 0.00156 -0.00088 0.00068 -3.13296 D8 -0.06859 -0.00002 -0.00220 -0.00162 -0.00382 -0.07241 D9 0.01008 0.00001 0.00075 -0.00007 0.00068 0.01076 D10 3.07512 -0.00002 -0.00301 -0.00081 -0.00381 3.07131 D11 3.13781 -0.00001 -0.00133 0.00093 -0.00041 3.13740 D12 -0.00995 -0.00001 -0.00218 0.00149 -0.00069 -0.01064 D13 -0.00611 -0.00001 -0.00045 0.00004 -0.00041 -0.00652 D14 3.12932 -0.00000 -0.00131 0.00061 -0.00070 3.12862 D15 -0.01008 -0.00001 -0.00075 0.00007 -0.00068 -0.01076 D16 3.13363 -0.00001 -0.00156 0.00088 -0.00068 3.13296 D17 -3.07512 0.00002 0.00301 0.00081 0.00381 -3.07131 D18 0.06859 0.00002 0.00220 0.00162 0.00382 0.07241 D19 -1.52667 0.00002 0.00217 0.00042 0.00259 -1.52408 D20 0.57735 0.00004 0.00172 0.00113 0.00284 0.58019 D21 2.65250 -0.00000 0.00262 -0.00028 0.00234 2.65484 D22 1.52667 -0.00002 -0.00217 -0.00042 -0.00259 1.52408 D23 -2.65250 0.00000 -0.00262 0.00028 -0.00234 -2.65484 D24 -0.57735 -0.00004 -0.00172 -0.00113 -0.00284 -0.58019 D25 0.00611 0.00001 0.00045 -0.00004 0.00041 0.00652 D26 -3.12932 0.00000 0.00131 -0.00061 0.00070 -3.12862 D27 -3.13781 0.00001 0.00133 -0.00093 0.00041 -3.13740 D28 0.00995 0.00001 0.00218 -0.00149 0.00069 0.01064 D29 -1.05329 0.00000 0.00168 -0.00006 0.00162 -1.05167 D30 1.06774 0.00001 0.00134 0.00028 0.00162 1.06936 D31 -3.13600 0.00001 0.00142 0.00034 0.00175 -3.13424 D32 2.09093 -0.00000 0.00068 0.00095 0.00163 2.09256 D33 -2.07123 0.00000 0.00034 0.00129 0.00163 -2.06960 D34 0.00822 0.00001 0.00042 0.00134 0.00176 0.00999 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.13529 -0.00000 0.00087 -0.00058 0.00029 -3.13500 D37 3.13529 0.00000 -0.00087 0.00058 -0.00029 3.13500 D38 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004637 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-6.214036D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111641 0.024015 0.039935 2 6 0 -0.065501 -0.053608 1.529952 3 7 0 1.110357 0.072370 2.250105 4 6 0 0.840852 -0.053608 3.602374 5 6 0 -0.513509 -0.246043 3.735798 6 6 0 -1.082923 -0.246043 2.433804 7 1 0 -2.125000 -0.367215 2.181507 8 1 0 -1.035712 -0.367215 4.672217 9 6 0 1.903565 0.024015 4.647803 10 1 0 2.668505 -0.750886 4.529188 11 1 0 2.417549 0.991574 4.654662 12 1 0 1.450679 -0.110560 5.630243 13 6 0 2.432531 0.205699 1.671865 14 1 0 2.889749 -0.768933 1.471906 15 1 0 2.375699 0.758156 0.735048 16 1 0 3.081802 0.758156 2.349586 17 1 0 0.494758 -0.750886 -0.441192 18 1 0 -1.140449 -0.110560 -0.294501 19 1 0 0.232259 0.991574 -0.342112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492752 0.000000 3 N 2.525959 1.384606 0.000000 4 C 3.688392 2.261947 1.384606 0.000000 5 C 3.727443 2.259092 2.223872 1.374455 0.000000 6 C 2.597486 1.374455 2.223872 2.259092 1.421063 7 H 2.965301 2.182752 3.265804 3.303557 2.242188 8 H 4.739727 3.303557 3.265804 2.182752 1.079009 9 C 5.029265 3.688392 2.525959 1.492752 2.597486 10 H 5.336954 4.117815 2.880936 2.164601 3.318063 11 H 5.350578 4.125743 2.887141 2.164645 3.311663 12 H 5.806074 4.372005 3.402148 2.118345 2.732272 13 C 3.028039 2.515461 1.449236 2.515461 3.625333 14 H 3.418720 3.041145 2.116512 3.041145 4.120775 15 H 2.684959 2.692637 2.089687 3.352055 4.284908 16 H 4.008931 3.352055 2.089687 2.692637 3.981992 17 H 1.095296 2.164601 2.880936 4.117815 4.326513 18 H 1.090140 2.118345 3.402148 4.372005 4.081019 19 H 1.095626 2.164645 2.887141 4.125743 4.326339 6 7 8 9 10 6 C 0.000000 7 H 1.079009 0.000000 8 H 2.242188 2.718490 0.000000 9 C 3.727443 4.739727 2.965301 0.000000 10 H 4.326513 5.351308 3.726779 1.095296 0.000000 11 H 4.326339 5.347668 3.711015 1.095626 1.764905 12 H 4.081019 4.974448 2.676906 1.090140 1.762225 13 C 3.625333 4.621586 4.621586 3.028039 3.022422 14 H 4.120775 5.080612 5.080612 3.418720 3.065330 15 H 3.981992 4.859527 5.329681 4.008931 4.093708 16 H 4.284908 5.329681 4.859527 2.684959 2.683037 17 H 3.318063 3.726779 5.351308 5.336954 5.424929 18 H 2.732272 2.676906 4.974448 5.806074 6.179492 19 H 3.311663 3.711015 5.347668 5.350578 5.718481 11 12 13 14 15 11 H 0.000000 12 H 1.761049 0.000000 13 C 3.084623 4.090575 0.000000 14 H 3.667737 4.449286 1.094960 0.000000 15 H 3.926782 5.057002 1.089067 1.771780 0.000000 16 H 2.410206 3.765361 1.089067 1.771780 1.762190 17 H 5.718481 6.179492 3.022422 3.065330 2.683037 18 H 6.194213 6.466570 4.090575 4.449286 3.765361 19 H 5.453737 6.194213 3.084623 3.667737 2.410206 16 17 18 19 16 H 0.000000 17 H 4.093708 0.000000 18 H 5.057002 1.762225 0.000000 19 H 3.926782 1.764905 1.761049 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006946 0.263196 2.514632 2 6 0 0.011751 -0.296958 1.130974 3 7 0 0.020364 0.501765 0.000000 4 6 0 0.011751 -0.296958 -1.130974 5 6 0 0.011751 -1.605527 -0.710532 6 6 0 0.011751 -1.605527 0.710532 7 1 0 0.017435 -2.467734 1.359245 8 1 0 0.017435 -2.467734 -1.359245 9 6 0 0.006946 0.263196 -2.514632 10 1 0 -0.869585 0.889479 -2.712464 11 1 0 0.895137 0.868563 -2.726868 12 1 0 -0.007255 -0.556402 -3.233285 13 6 0 -0.059975 1.948772 0.000000 14 1 0 -1.097397 2.299049 0.000000 15 1 0 0.438930 2.349809 0.881095 16 1 0 0.438930 2.349809 -0.881095 17 1 0 -0.869585 0.889479 2.712464 18 1 0 -0.007255 -0.556402 3.233285 19 1 0 0.895137 0.868563 2.726868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3285497 1.9778702 1.2703573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.2533731044 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.03D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000393 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.213059100 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004110 0.000012159 -0.000015675 2 6 0.000082869 0.000003809 -0.000011996 3 7 -0.000010857 0.000023733 0.000004748 4 6 0.000065067 0.000003809 -0.000052702 5 6 -0.000076838 -0.000010771 -0.000061134 6 6 -0.000007277 -0.000010771 0.000097921 7 1 -0.000000509 0.000000441 -0.000002669 8 1 0.000001614 0.000000441 0.000002186 9 6 0.000014299 0.000012159 0.000007624 10 1 -0.000006791 -0.000003285 0.000001851 11 1 -0.000006915 -0.000006826 -0.000000039 12 1 0.000000132 -0.000001323 0.000001773 13 6 -0.000047921 -0.000032909 0.000020958 14 1 -0.000001880 -0.000000950 0.000000822 15 1 0.000005575 0.000010859 0.000009009 16 1 -0.000002830 0.000010859 -0.000010210 17 1 -0.000005969 -0.000003285 0.000003730 18 1 -0.000001212 -0.000001323 -0.000001301 19 1 -0.000004666 -0.000006826 0.000005104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097921 RMS 0.000026394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071163 RMS 0.000013681 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 DE= -6.23D-07 DEPred=-6.21D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.18D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 -1 0 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00213 0.00484 0.00820 0.01564 0.01574 Eigenvalues --- 0.02022 0.02109 0.02165 0.03573 0.06892 Eigenvalues --- 0.06959 0.06976 0.07376 0.07403 0.09667 Eigenvalues --- 0.10731 0.13177 0.14464 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16126 Eigenvalues --- 0.16266 0.16490 0.21922 0.22829 0.24867 Eigenvalues --- 0.25000 0.28449 0.32793 0.32809 0.34274 Eigenvalues --- 0.34429 0.34429 0.34469 0.34508 0.34675 Eigenvalues --- 0.34796 0.34813 0.35149 0.36077 0.36145 Eigenvalues --- 0.38736 0.40336 0.43960 0.44117 0.49574 Eigenvalues --- 0.52372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 RFO step: Lambda=-7.63506743D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00032 0.05598 -0.07123 0.01493 Iteration 1 RMS(Cart)= 0.00026816 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 5.49D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82089 0.00001 0.00001 0.00003 0.00004 2.82093 R2 2.06981 -0.00000 0.00002 -0.00002 0.00000 2.06981 R3 2.06007 0.00000 -0.00000 0.00001 0.00000 2.06007 R4 2.07043 -0.00001 -0.00000 -0.00003 -0.00003 2.07040 R5 2.61653 -0.00004 -0.00003 -0.00009 -0.00011 2.61641 R6 2.59734 0.00005 0.00001 0.00010 0.00011 2.59746 R7 2.61653 -0.00004 -0.00003 -0.00009 -0.00011 2.61641 R8 2.73866 -0.00005 0.00004 -0.00019 -0.00014 2.73851 R9 2.59734 0.00005 0.00001 0.00010 0.00011 2.59746 R10 2.82089 0.00001 0.00001 0.00003 0.00004 2.82093 R11 2.68542 -0.00007 0.00002 -0.00018 -0.00016 2.68526 R12 2.03903 0.00000 -0.00000 0.00000 0.00000 2.03903 R13 2.03903 0.00000 -0.00000 0.00000 0.00000 2.03903 R14 2.06981 -0.00000 0.00002 -0.00002 0.00000 2.06981 R15 2.07043 -0.00001 -0.00000 -0.00003 -0.00003 2.07040 R16 2.06007 0.00000 -0.00000 0.00001 0.00000 2.06007 R17 2.06917 0.00000 0.00004 -0.00004 0.00001 2.06918 R18 2.05804 -0.00000 0.00004 -0.00003 0.00001 2.05805 R19 2.05804 -0.00000 0.00004 -0.00003 0.00001 2.05805 A1 1.96553 -0.00000 -0.00002 0.00001 -0.00001 1.96551 A2 1.90601 0.00000 -0.00005 0.00001 -0.00004 1.90597 A3 1.96523 -0.00000 0.00002 -0.00001 0.00001 1.96524 A4 1.87590 -0.00000 0.00000 -0.00003 -0.00003 1.87587 A5 1.87322 0.00001 0.00001 0.00004 0.00005 1.87327 A6 1.87367 0.00000 0.00004 -0.00002 0.00002 1.87370 A7 2.14204 0.00001 -0.00001 0.00010 0.00009 2.14213 A8 2.26634 -0.00001 0.00000 -0.00008 -0.00008 2.26627 A9 1.87480 -0.00000 0.00000 -0.00002 -0.00002 1.87478 A10 1.91175 0.00001 0.00001 0.00003 0.00004 1.91180 A11 2.18417 -0.00000 -0.00003 -0.00002 -0.00005 2.18412 A12 2.18417 -0.00000 -0.00003 -0.00002 -0.00005 2.18412 A13 1.87480 -0.00000 0.00000 -0.00002 -0.00002 1.87478 A14 2.14204 0.00001 -0.00001 0.00010 0.00009 2.14213 A15 2.26634 -0.00001 0.00000 -0.00008 -0.00008 2.26627 A16 1.88168 -0.00000 -0.00001 0.00000 -0.00001 1.88167 A17 2.18567 -0.00000 -0.00001 -0.00002 -0.00003 2.18564 A18 2.21581 0.00000 0.00002 0.00002 0.00004 2.21585 A19 1.88168 -0.00000 -0.00001 0.00000 -0.00001 1.88167 A20 2.18567 -0.00000 -0.00001 -0.00002 -0.00003 2.18564 A21 2.21581 0.00000 0.00002 0.00002 0.00004 2.21585 A22 1.96553 -0.00000 -0.00002 0.00001 -0.00001 1.96551 A23 1.96523 -0.00000 0.00002 -0.00001 0.00001 1.96524 A24 1.90601 0.00000 -0.00005 0.00001 -0.00004 1.90597 A25 1.87322 0.00001 0.00001 0.00004 0.00005 1.87327 A26 1.87590 -0.00000 0.00000 -0.00003 -0.00003 1.87587 A27 1.87367 0.00000 0.00004 -0.00002 0.00002 1.87370 A28 1.95188 -0.00000 0.00005 -0.00002 0.00004 1.95192 A29 1.92014 0.00000 0.00000 0.00003 0.00003 1.92017 A30 1.92014 0.00000 0.00000 0.00003 0.00003 1.92017 A31 1.89255 0.00000 0.00001 0.00004 0.00005 1.89260 A32 1.89255 0.00000 0.00001 0.00004 0.00005 1.89260 A33 1.88502 -0.00001 -0.00008 -0.00013 -0.00021 1.88482 D1 1.05167 0.00000 0.00067 0.00001 0.00068 1.05235 D2 -2.09256 0.00000 0.00053 0.00008 0.00061 -2.09195 D3 3.13424 -0.00000 0.00063 -0.00002 0.00061 3.13485 D4 -0.00999 -0.00000 0.00049 0.00005 0.00054 -0.00945 D5 -1.06936 0.00000 0.00067 -0.00005 0.00062 -1.06874 D6 2.06960 0.00000 0.00052 0.00002 0.00055 2.07015 D7 -3.13296 0.00000 0.00001 0.00006 0.00007 -3.13288 D8 -0.07241 -0.00000 -0.00077 0.00006 -0.00071 -0.07312 D9 0.01076 0.00000 0.00013 0.00000 0.00013 0.01089 D10 3.07131 -0.00000 -0.00065 -0.00000 -0.00065 3.07065 D11 3.13740 -0.00000 0.00005 -0.00006 -0.00002 3.13738 D12 -0.01064 -0.00000 0.00004 -0.00010 -0.00006 -0.01070 D13 -0.00652 -0.00000 -0.00008 -0.00000 -0.00008 -0.00660 D14 3.12862 -0.00000 -0.00009 -0.00004 -0.00012 3.12850 D15 -0.01076 -0.00000 -0.00013 -0.00000 -0.00013 -0.01089 D16 3.13296 -0.00000 -0.00001 -0.00006 -0.00007 3.13288 D17 -3.07131 0.00000 0.00065 0.00000 0.00065 -3.07065 D18 0.07241 0.00000 0.00077 -0.00006 0.00071 0.07312 D19 -1.52408 0.00000 0.00045 0.00000 0.00045 -1.52363 D20 0.58019 0.00001 0.00050 0.00006 0.00056 0.58075 D21 2.65484 -0.00000 0.00040 -0.00006 0.00034 2.65518 D22 1.52408 -0.00000 -0.00045 -0.00000 -0.00045 1.52363 D23 -2.65484 0.00000 -0.00040 0.00006 -0.00034 -2.65518 D24 -0.58019 -0.00001 -0.00050 -0.00006 -0.00056 -0.58075 D25 0.00652 0.00000 0.00008 0.00000 0.00008 0.00660 D26 -3.12862 0.00000 0.00009 0.00004 0.00012 -3.12850 D27 -3.13740 0.00000 -0.00005 0.00006 0.00002 -3.13738 D28 0.01064 0.00000 -0.00004 0.00010 0.00006 0.01070 D29 -1.05167 -0.00000 -0.00067 -0.00001 -0.00068 -1.05235 D30 1.06936 -0.00000 -0.00067 0.00005 -0.00062 1.06874 D31 -3.13424 0.00000 -0.00063 0.00002 -0.00061 -3.13485 D32 2.09256 -0.00000 -0.00053 -0.00008 -0.00061 2.09195 D33 -2.06960 -0.00000 -0.00052 -0.00002 -0.00055 -2.07015 D34 0.00999 0.00000 -0.00049 -0.00005 -0.00054 0.00945 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.13500 -0.00000 0.00001 0.00004 0.00004 -3.13496 D37 3.13500 0.00000 -0.00001 -0.00004 -0.00004 3.13496 D38 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-3.812537D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3846 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3745 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3846 -DE/DX = 0.0 ! ! R8 R(3,13) 1.4492 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3745 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4928 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4211 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.079 -DE/DX = 0.0 ! ! R13 R(6,7) 1.079 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0956 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R17 R(13,14) 1.095 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0891 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.6164 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.2063 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.5992 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.4813 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.3275 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.3536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7299 -DE/DX = 0.0 ! ! A8 A(1,2,6) 129.8518 -DE/DX = 0.0 ! ! A9 A(3,2,6) 107.4182 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.5355 -DE/DX = 0.0 ! ! A11 A(2,3,13) 125.1436 -DE/DX = 0.0 ! ! A12 A(4,3,13) 125.1436 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.4182 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.7299 -DE/DX = 0.0 ! ! A15 A(5,4,9) 129.8518 -DE/DX = 0.0 ! ! A16 A(4,5,6) 107.8122 -DE/DX = 0.0 ! ! A17 A(4,5,8) 125.2299 -DE/DX = 0.0 ! ! A18 A(6,5,8) 126.9568 -DE/DX = 0.0 ! ! A19 A(2,6,5) 107.8122 -DE/DX = 0.0 ! ! A20 A(2,6,7) 125.2299 -DE/DX = 0.0 ! ! A21 A(5,6,7) 126.9568 -DE/DX = 0.0 ! ! A22 A(4,9,10) 112.6164 -DE/DX = 0.0 ! ! A23 A(4,9,11) 112.5992 -DE/DX = 0.0 ! ! A24 A(4,9,12) 109.2063 -DE/DX = 0.0 ! ! A25 A(10,9,11) 107.3275 -DE/DX = 0.0 ! ! A26 A(10,9,12) 107.4813 -DE/DX = 0.0 ! ! A27 A(11,9,12) 107.3536 -DE/DX = 0.0 ! ! A28 A(3,13,14) 111.8347 -DE/DX = 0.0 ! ! A29 A(3,13,15) 110.0157 -DE/DX = 0.0 ! ! A30 A(3,13,16) 110.0157 -DE/DX = 0.0 ! ! A31 A(14,13,15) 108.4352 -DE/DX = 0.0 ! ! A32 A(14,13,16) 108.4352 -DE/DX = 0.0 ! ! A33 A(15,13,16) 108.0039 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 60.2564 -DE/DX = 0.0 ! ! D2 D(17,1,2,6) -119.8948 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 179.579 -DE/DX = 0.0 ! ! D4 D(18,1,2,6) -0.5723 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -61.2695 -DE/DX = 0.0 ! ! D6 D(19,1,2,6) 118.5792 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5052 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -4.1487 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.6165 -DE/DX = 0.0 ! ! D10 D(6,2,3,13) 175.973 -DE/DX = 0.0 ! ! D11 D(1,2,6,5) 179.7598 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) -0.6097 -DE/DX = 0.0 ! ! D13 D(3,2,6,5) -0.3735 -DE/DX = 0.0 ! ! D14 D(3,2,6,7) 179.257 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.6165 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 179.5052 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -175.973 -DE/DX = 0.0 ! ! D18 D(13,3,4,9) 4.1487 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) -87.3232 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 33.2427 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) 152.111 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) 87.3232 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) -152.111 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) -33.2427 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.3735 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) -179.257 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) -179.7598 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) 0.6097 -DE/DX = 0.0 ! ! D29 D(3,4,9,10) -60.2564 -DE/DX = 0.0 ! ! D30 D(3,4,9,11) 61.2695 -DE/DX = 0.0 ! ! D31 D(3,4,9,12) -179.579 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) 119.8948 -DE/DX = 0.0 ! ! D33 D(5,4,9,11) -118.5792 -DE/DX = 0.0 ! ! D34 D(5,4,9,12) 0.5723 -DE/DX = 0.0 ! ! D35 D(4,5,6,2) 0.0 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -179.6223 -DE/DX = 0.0 ! ! D37 D(8,5,6,2) 179.6223 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111641 0.024015 0.039935 2 6 0 -0.065501 -0.053608 1.529952 3 7 0 1.110357 0.072370 2.250105 4 6 0 0.840852 -0.053608 3.602374 5 6 0 -0.513509 -0.246043 3.735798 6 6 0 -1.082923 -0.246043 2.433804 7 1 0 -2.125000 -0.367215 2.181507 8 1 0 -1.035712 -0.367215 4.672217 9 6 0 1.903565 0.024015 4.647803 10 1 0 2.668505 -0.750886 4.529188 11 1 0 2.417549 0.991574 4.654662 12 1 0 1.450679 -0.110560 5.630243 13 6 0 2.432531 0.205699 1.671865 14 1 0 2.889749 -0.768933 1.471906 15 1 0 2.375699 0.758156 0.735048 16 1 0 3.081802 0.758156 2.349586 17 1 0 0.494758 -0.750886 -0.441192 18 1 0 -1.140449 -0.110560 -0.294501 19 1 0 0.232259 0.991574 -0.342112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492752 0.000000 3 N 2.525959 1.384606 0.000000 4 C 3.688392 2.261947 1.384606 0.000000 5 C 3.727443 2.259092 2.223872 1.374455 0.000000 6 C 2.597486 1.374455 2.223872 2.259092 1.421063 7 H 2.965301 2.182752 3.265804 3.303557 2.242188 8 H 4.739727 3.303557 3.265804 2.182752 1.079009 9 C 5.029265 3.688392 2.525959 1.492752 2.597486 10 H 5.336954 4.117815 2.880936 2.164601 3.318063 11 H 5.350578 4.125743 2.887141 2.164645 3.311663 12 H 5.806074 4.372005 3.402148 2.118345 2.732272 13 C 3.028039 2.515461 1.449236 2.515461 3.625333 14 H 3.418720 3.041145 2.116512 3.041145 4.120775 15 H 2.684959 2.692637 2.089687 3.352055 4.284908 16 H 4.008931 3.352055 2.089687 2.692637 3.981992 17 H 1.095296 2.164601 2.880936 4.117815 4.326513 18 H 1.090140 2.118345 3.402148 4.372005 4.081019 19 H 1.095626 2.164645 2.887141 4.125743 4.326339 6 7 8 9 10 6 C 0.000000 7 H 1.079009 0.000000 8 H 2.242188 2.718490 0.000000 9 C 3.727443 4.739727 2.965301 0.000000 10 H 4.326513 5.351308 3.726779 1.095296 0.000000 11 H 4.326339 5.347668 3.711015 1.095626 1.764905 12 H 4.081019 4.974448 2.676906 1.090140 1.762225 13 C 3.625333 4.621586 4.621586 3.028039 3.022422 14 H 4.120775 5.080612 5.080612 3.418720 3.065330 15 H 3.981992 4.859527 5.329681 4.008931 4.093708 16 H 4.284908 5.329681 4.859527 2.684959 2.683037 17 H 3.318063 3.726779 5.351308 5.336954 5.424929 18 H 2.732272 2.676906 4.974448 5.806074 6.179492 19 H 3.311663 3.711015 5.347668 5.350578 5.718481 11 12 13 14 15 11 H 0.000000 12 H 1.761049 0.000000 13 C 3.084623 4.090575 0.000000 14 H 3.667737 4.449286 1.094960 0.000000 15 H 3.926782 5.057002 1.089067 1.771780 0.000000 16 H 2.410206 3.765361 1.089067 1.771780 1.762190 17 H 5.718481 6.179492 3.022422 3.065330 2.683037 18 H 6.194213 6.466570 4.090575 4.449286 3.765361 19 H 5.453737 6.194213 3.084623 3.667737 2.410206 16 17 18 19 16 H 0.000000 17 H 4.093708 0.000000 18 H 5.057002 1.762225 0.000000 19 H 3.926782 1.764905 1.761049 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006946 0.263196 2.514632 2 6 0 0.011751 -0.296958 1.130974 3 7 0 0.020364 0.501765 0.000000 4 6 0 0.011751 -0.296958 -1.130974 5 6 0 0.011751 -1.605527 -0.710532 6 6 0 0.011751 -1.605527 0.710532 7 1 0 0.017435 -2.467734 1.359245 8 1 0 0.017435 -2.467734 -1.359245 9 6 0 0.006946 0.263196 -2.514632 10 1 0 -0.869585 0.889479 -2.712464 11 1 0 0.895137 0.868563 -2.726868 12 1 0 -0.007255 -0.556402 -3.233285 13 6 0 -0.059975 1.948772 0.000000 14 1 0 -1.097397 2.299049 0.000000 15 1 0 0.438930 2.349809 0.881095 16 1 0 0.438930 2.349809 -0.881095 17 1 0 -0.869585 0.889479 2.712464 18 1 0 -0.007255 -0.556402 3.233285 19 1 0 0.895137 0.868563 2.726868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3285497 1.9778702 1.2703573 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34938 -10.21070 -10.18403 -10.18401 -10.17006 Alpha occ. eigenvalues -- -10.17006 -10.13886 -10.13839 -0.97735 -0.79778 Alpha occ. eigenvalues -- -0.77492 -0.72355 -0.68586 -0.63859 -0.56921 Alpha occ. eigenvalues -- -0.53410 -0.48681 -0.47028 -0.44405 -0.42397 Alpha occ. eigenvalues -- -0.41698 -0.41465 -0.40056 -0.39797 -0.38117 Alpha occ. eigenvalues -- -0.36523 -0.35374 -0.35205 -0.22982 -0.19448 Alpha virt. eigenvalues -- -0.00312 0.01407 0.02085 0.03071 0.03709 Alpha virt. eigenvalues -- 0.04122 0.04359 0.05006 0.05099 0.06798 Alpha virt. eigenvalues -- 0.07069 0.07427 0.07899 0.08657 0.08870 Alpha virt. eigenvalues -- 0.10346 0.10689 0.11027 0.11806 0.13339 Alpha virt. eigenvalues -- 0.13868 0.14900 0.15492 0.15511 0.16959 Alpha virt. eigenvalues -- 0.17275 0.18598 0.19412 0.19481 0.19605 Alpha virt. eigenvalues -- 0.20994 0.21228 0.21340 0.21780 0.22366 Alpha virt. eigenvalues -- 0.22885 0.23270 0.24563 0.25282 0.25440 Alpha virt. eigenvalues -- 0.26683 0.27266 0.27421 0.28041 0.28790 Alpha virt. eigenvalues -- 0.29243 0.32009 0.34717 0.35477 0.37223 Alpha virt. eigenvalues -- 0.38850 0.40887 0.42144 0.42827 0.44249 Alpha virt. eigenvalues -- 0.45352 0.46232 0.46519 0.50494 0.50815 Alpha virt. eigenvalues -- 0.51421 0.52264 0.52283 0.54514 0.54901 Alpha virt. eigenvalues -- 0.56935 0.57586 0.58759 0.60442 0.60945 Alpha virt. eigenvalues -- 0.62358 0.63515 0.64266 0.64875 0.65415 Alpha virt. eigenvalues -- 0.66354 0.68026 0.69186 0.70773 0.71036 Alpha virt. eigenvalues -- 0.71797 0.72836 0.74035 0.74662 0.75304 Alpha virt. eigenvalues -- 0.78791 0.78910 0.79509 0.79619 0.82623 Alpha virt. eigenvalues -- 0.84421 0.86383 0.87084 0.89236 0.89456 Alpha virt. eigenvalues -- 0.94787 0.95401 0.97486 0.99746 1.03968 Alpha virt. eigenvalues -- 1.04416 1.05537 1.06172 1.08537 1.09208 Alpha virt. eigenvalues -- 1.09384 1.10039 1.14996 1.15550 1.18058 Alpha virt. eigenvalues -- 1.19118 1.24206 1.25571 1.27322 1.29482 Alpha virt. eigenvalues -- 1.30154 1.30545 1.30835 1.31619 1.33853 Alpha virt. eigenvalues -- 1.34520 1.40746 1.40760 1.45113 1.46362 Alpha virt. eigenvalues -- 1.46549 1.47424 1.53067 1.53347 1.55682 Alpha virt. eigenvalues -- 1.58142 1.62781 1.63025 1.64046 1.70465 Alpha virt. eigenvalues -- 1.74859 1.78869 1.81169 1.83072 1.83768 Alpha virt. eigenvalues -- 1.88285 1.92934 1.93574 1.94984 1.96212 Alpha virt. eigenvalues -- 1.97406 2.06412 2.08021 2.11562 2.12356 Alpha virt. eigenvalues -- 2.18446 2.19992 2.19999 2.25605 2.27443 Alpha virt. eigenvalues -- 2.27767 2.32574 2.35443 2.36235 2.36874 Alpha virt. eigenvalues -- 2.39375 2.41119 2.42449 2.43212 2.45556 Alpha virt. eigenvalues -- 2.47440 2.49416 2.61552 2.63879 2.65030 Alpha virt. eigenvalues -- 2.67670 2.72383 2.75139 2.75530 2.77929 Alpha virt. eigenvalues -- 2.79448 2.79897 2.85582 2.89330 2.90670 Alpha virt. eigenvalues -- 2.91353 2.94718 3.02085 3.07778 3.10025 Alpha virt. eigenvalues -- 3.12422 3.16018 3.18157 3.18656 3.20609 Alpha virt. eigenvalues -- 3.23347 3.27281 3.27339 3.29775 3.29869 Alpha virt. eigenvalues -- 3.33397 3.35260 3.36586 3.36912 3.43175 Alpha virt. eigenvalues -- 3.44504 3.47075 3.48927 3.50108 3.56339 Alpha virt. eigenvalues -- 3.56540 3.57495 3.58556 3.60812 3.61523 Alpha virt. eigenvalues -- 3.66295 3.67638 3.70030 3.71242 3.75749 Alpha virt. eigenvalues -- 3.76930 3.78412 3.83753 3.84542 3.89727 Alpha virt. eigenvalues -- 3.90662 3.95101 3.98736 4.01923 4.06636 Alpha virt. eigenvalues -- 4.17608 4.19756 4.21483 4.21996 4.24374 Alpha virt. eigenvalues -- 4.26997 4.31321 4.31664 4.32867 4.58338 Alpha virt. eigenvalues -- 4.73038 4.96247 5.07864 5.16055 5.22476 Alpha virt. eigenvalues -- 5.35402 5.51977 5.65186 5.84686 23.74613 Alpha virt. eigenvalues -- 23.99885 24.01448 24.11004 24.12533 24.16342 Alpha virt. eigenvalues -- 24.23065 35.69174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478114 0.216385 -0.091757 -0.084464 0.051510 -0.180664 2 C 0.216385 5.433692 0.386005 -0.616233 0.448290 0.037461 3 N -0.091757 0.386005 6.406513 0.386005 -0.132046 -0.132046 4 C -0.084464 -0.616233 0.386005 5.433692 0.037461 0.448290 5 C 0.051510 0.448290 -0.132046 0.037461 5.993761 -0.225344 6 C -0.180664 0.037461 -0.132046 0.448290 -0.225344 5.993761 7 H -0.014076 -0.036527 0.011242 0.024853 -0.046589 0.403106 8 H 0.000412 0.024853 0.011242 -0.036527 0.403106 -0.046589 9 C 0.009884 -0.084464 -0.091757 0.216385 -0.180664 0.051510 10 H -0.000276 0.007012 0.005892 -0.057103 0.006973 -0.003131 11 H -0.001994 0.006587 0.007908 -0.079438 0.019926 -0.002430 12 H 0.000092 -0.005999 -0.000880 -0.014411 -0.051381 0.009798 13 C -0.014459 -0.064135 0.311634 -0.064135 -0.020730 -0.020730 14 H 0.003408 -0.008479 -0.033844 -0.008479 0.001681 0.001681 15 H -0.006402 0.003319 -0.041616 -0.005514 -0.003132 0.004984 16 H 0.005744 -0.005514 -0.041616 0.003319 0.004984 -0.003132 17 H 0.399209 -0.057103 0.005892 0.007012 -0.003131 0.006973 18 H 0.428839 -0.014411 -0.000880 -0.005999 0.009798 -0.051381 19 H 0.413944 -0.079438 0.007908 0.006587 -0.002430 0.019926 7 8 9 10 11 12 1 C -0.014076 0.000412 0.009884 -0.000276 -0.001994 0.000092 2 C -0.036527 0.024853 -0.084464 0.007012 0.006587 -0.005999 3 N 0.011242 0.011242 -0.091757 0.005892 0.007908 -0.000880 4 C 0.024853 -0.036527 0.216385 -0.057103 -0.079438 -0.014411 5 C -0.046589 0.403106 -0.180664 0.006973 0.019926 -0.051381 6 C 0.403106 -0.046589 0.051510 -0.003131 -0.002430 0.009798 7 H 0.583901 -0.002218 0.000412 0.000020 0.000020 -0.000043 8 H -0.002218 0.583901 -0.014076 -0.000039 -0.000036 0.003214 9 C 0.000412 -0.014076 5.478114 0.399209 0.413944 0.428839 10 H 0.000020 -0.000039 0.399209 0.592009 -0.051543 -0.024969 11 H 0.000020 -0.000036 0.413944 -0.051543 0.590985 -0.024453 12 H -0.000043 0.003214 0.428839 -0.024969 -0.024453 0.550192 13 C 0.001311 0.001311 -0.014459 0.001142 -0.009012 0.003525 14 H 0.000001 0.000001 0.003408 0.000435 -0.000029 -0.000069 15 H -0.000048 0.000025 0.005744 -0.000018 0.000121 -0.000021 16 H 0.000025 -0.000048 -0.006402 -0.001887 0.002799 0.000127 17 H -0.000039 0.000020 -0.000276 -0.000053 0.000031 0.000000 18 H 0.003214 -0.000043 0.000092 0.000000 0.000000 -0.000001 19 H -0.000036 0.000020 -0.001994 0.000031 -0.000048 0.000000 13 14 15 16 17 18 1 C -0.014459 0.003408 -0.006402 0.005744 0.399209 0.428839 2 C -0.064135 -0.008479 0.003319 -0.005514 -0.057103 -0.014411 3 N 0.311634 -0.033844 -0.041616 -0.041616 0.005892 -0.000880 4 C -0.064135 -0.008479 -0.005514 0.003319 0.007012 -0.005999 5 C -0.020730 0.001681 -0.003132 0.004984 -0.003131 0.009798 6 C -0.020730 0.001681 0.004984 -0.003132 0.006973 -0.051381 7 H 0.001311 0.000001 -0.000048 0.000025 -0.000039 0.003214 8 H 0.001311 0.000001 0.000025 -0.000048 0.000020 -0.000043 9 C -0.014459 0.003408 0.005744 -0.006402 -0.000276 0.000092 10 H 0.001142 0.000435 -0.000018 -0.001887 -0.000053 0.000000 11 H -0.009012 -0.000029 0.000121 0.002799 0.000031 0.000000 12 H 0.003525 -0.000069 -0.000021 0.000127 0.000000 -0.000001 13 C 4.942337 0.407250 0.414169 0.414169 0.001142 0.003525 14 H 0.407250 0.578282 -0.041151 -0.041151 0.000435 -0.000069 15 H 0.414169 -0.041151 0.562873 -0.021253 -0.001887 0.000127 16 H 0.414169 -0.041151 -0.021253 0.562873 -0.000018 -0.000021 17 H 0.001142 0.000435 -0.001887 -0.000018 0.592009 -0.024969 18 H 0.003525 -0.000069 0.000127 -0.000021 -0.024969 0.550192 19 H -0.009012 -0.000029 0.002799 0.000121 -0.051543 -0.024453 19 1 C 0.413944 2 C -0.079438 3 N 0.007908 4 C 0.006587 5 C -0.002430 6 C 0.019926 7 H -0.000036 8 H 0.000020 9 C -0.001994 10 H 0.000031 11 H -0.000048 12 H 0.000000 13 C -0.009012 14 H -0.000029 15 H 0.002799 16 H 0.000121 17 H -0.051543 18 H -0.024453 19 H 0.590985 Mulliken charges: 1 1 C -0.613449 2 C 0.408699 3 N 0.026201 4 C 0.408699 5 C -0.312042 6 C -0.312042 7 H 0.071469 8 H 0.071469 9 C -0.613449 10 H 0.126296 11 H 0.126664 12 H 0.126440 13 C -0.284839 14 H 0.136716 15 H 0.126883 16 H 0.126883 17 H 0.126296 18 H 0.126440 19 H 0.126664 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234049 2 C 0.408699 3 N 0.026201 4 C 0.408699 5 C -0.240573 6 C -0.240573 9 C -0.234049 13 C 0.105643 Electronic spatial extent (au): = 992.1949 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0384 Y= 2.1958 Z= -0.0000 Tot= 2.1961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9408 YY= -47.1608 ZZ= -46.3454 XY= -0.0028 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1251 YY= 1.6549 ZZ= 2.4703 XY= -0.0028 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6770 YYY= 5.5022 ZZZ= -0.0000 XYY= 0.3469 XXY= 7.7266 XXZ= 0.0000 XZZ= 0.6234 YZZ= -1.3659 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.8597 YYYY= -479.7927 ZZZZ= -805.8226 XXXY= 2.3184 XXXZ= 0.0000 YYYX= 4.3533 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.5838 XXZZ= -152.6898 YYZZ= -209.4082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.7354 N-N= 3.722533731044D+02 E-N=-1.505911865888D+03 KE= 3.267170962628D+02 Symmetry A' KE= 2.072557368200D+02 Symmetry A" KE= 1.194613594429D+02 B after Tr= 0.030980 -0.011473 -0.013549 Rot= 0.999332 0.014640 -0.000000 0.033476 Ang= 4.19 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,2,B5,3,A4,4,D3,0 H,6,B6,2,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,9,B10,4,A9,5,D8,0 H,9,B11,4,A10,5,D9,0 C,3,B12,4,A11,5,D10,0 H,13,B13,3,A12,4,D11,0 H,13,B14,3,A13,4,D12,0 H,13,B15,3,A14,4,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.49275158 B2=1.38460554 B3=1.38460554 B4=1.37445495 B5=1.37445495 B6=1.07900915 B7=1.07900915 B8=1.49275158 B9=1.09529642 B10=1.09562571 B11=1.09013998 B12=1.44923555 B13=1.09496024 B14=1.08906657 B15=1.08906657 B16=1.09529642 B17=1.09013998 B18=1.09562571 A1=122.72991314 A2=109.53545291 A3=107.41820112 A4=107.41820112 A5=125.22993172 A6=125.22993172 A7=129.85175066 A8=112.61644198 A9=112.5992267 A10=109.2063311 A11=125.14355934 A12=111.83472019 A13=110.01571703 A14=110.01571703 A15=112.61644198 A16=109.2063311 A17=112.5992267 D1=-179.50520881 D2=-0.61646822 D3=0.61646822 D4=179.25696024 D5=-179.25696024 D6=-179.75979289 D7=119.89484489 D8=-118.57924372 D9=0.57226271 D10=-175.97298422 D11=87.32316668 D12=-152.11095935 D13=-33.24270729 D14=60.25638195 D15=179.57896413 D16=-61.26952943 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H11N1\BESSELMAN\04-Ap r-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H11N 1, 2,5-trimethyl-1H-pyrrole\\0,1\C,-0.111640626,0.0240152986,0.039934613\ C,-0.0655010654,-0.0536076338,1.529952435\N,1.1103568422,0.0723701207, 2.2501054003\C,0.8408519462,-0.0536076338,3.6023735775\C,-0.5135087491 ,-0.246043339,3.7357978053\C,-1.0829229409,-0.246043339,2.4338039963\H ,-2.1249998474,-0.3672154615,2.1815069629\H,-1.0357121101,-0.367215461 5,4.6722174346\C,1.9035652523,0.0240152986,4.6478028665\H,2.6685048485 ,-0.7508861178,4.5291881681\H,2.4175492064,0.9915736347,4.6546624122\H ,1.4506789559,-0.1105604682,5.6302429672\C,2.4325314123,0.20569875,1.6 718653511\H,2.889748925,-0.7689325854,1.471905767\H,2.375699426,0.7581 559194,0.7350477631\H,3.0818017795,0.7581559194,2.3495858376\H,0.49475 79649,-0.7508861178,-0.4411919624\H,-1.1404494375,-0.1105604682,-0.294 5006996\H,0.2322590794,0.9915736347,-0.3421119169\\Version=ES64L-G16Re vC.01\State=1-A'\HF=-328.2130591\RMSD=2.225e-09\RMSF=2.639e-05\Dipole= 0.784946,0.1120826,-0.3432884\Quadrupole=1.2501809,-2.9746173,1.724436 5,0.5708719,0.256464,-0.2496652\PG=CS [SG(C1H1N1),X(C6H10)]\\@ The archive entry for this job was punched. JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 1 hours 7 minutes 10.5 seconds. Elapsed time: 0 days 1 hours 7 minutes 19.9 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 4 08:29:34 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" --------------------------------- C7H11N 1,2,5-trimethyl-1H-pyrrole --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.111640626,0.0240152986,0.039934613 C,0,-0.0655010654,-0.0536076338,1.529952435 N,0,1.1103568422,0.0723701207,2.2501054003 C,0,0.8408519462,-0.0536076338,3.6023735775 C,0,-0.5135087491,-0.246043339,3.7357978053 C,0,-1.0829229409,-0.246043339,2.4338039963 H,0,-2.1249998474,-0.3672154615,2.1815069629 H,0,-1.0357121101,-0.3672154615,4.6722174346 C,0,1.9035652523,0.0240152986,4.6478028665 H,0,2.6685048485,-0.7508861178,4.5291881681 H,0,2.4175492064,0.9915736347,4.6546624122 H,0,1.4506789559,-0.1105604682,5.6302429672 C,0,2.4325314123,0.20569875,1.6718653511 H,0,2.889748925,-0.7689325854,1.471905767 H,0,2.375699426,0.7581559194,0.7350477631 H,0,3.0818017795,0.7581559194,2.3495858376 H,0,0.4947579649,-0.7508861178,-0.4411919624 H,0,-1.1404494375,-0.1105604682,-0.2945006996 H,0,0.2322590794,0.9915736347,-0.3421119169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0953 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3846 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3745 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3846 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.4492 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3745 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4928 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4211 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.079 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.079 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.095 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0891 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.6164 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 109.2063 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 112.5992 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.4813 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 107.3275 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 107.3536 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.7299 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 129.8518 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 107.4182 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.5355 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 125.1436 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 125.1436 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 107.4182 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 122.7299 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 129.8518 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 107.8122 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 125.2299 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 126.9568 calculate D2E/DX2 analytically ! ! A19 A(2,6,5) 107.8122 calculate D2E/DX2 analytically ! ! A20 A(2,6,7) 125.2299 calculate D2E/DX2 analytically ! ! A21 A(5,6,7) 126.9568 calculate D2E/DX2 analytically ! ! A22 A(4,9,10) 112.6164 calculate D2E/DX2 analytically ! ! A23 A(4,9,11) 112.5992 calculate D2E/DX2 analytically ! ! A24 A(4,9,12) 109.2063 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 107.3275 calculate D2E/DX2 analytically ! ! A26 A(10,9,12) 107.4813 calculate D2E/DX2 analytically ! ! A27 A(11,9,12) 107.3536 calculate D2E/DX2 analytically ! ! A28 A(3,13,14) 111.8347 calculate D2E/DX2 analytically ! ! A29 A(3,13,15) 110.0157 calculate D2E/DX2 analytically ! ! A30 A(3,13,16) 110.0157 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 108.4352 calculate D2E/DX2 analytically ! ! A32 A(14,13,16) 108.4352 calculate D2E/DX2 analytically ! ! A33 A(15,13,16) 108.0039 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) 60.2564 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,6) -119.8948 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 179.579 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,6) -0.5723 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -61.2695 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,6) 118.5792 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.5052 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) -4.1487 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 0.6165 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,13) 175.973 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,5) 179.7598 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,7) -0.6097 calculate D2E/DX2 analytically ! ! D13 D(3,2,6,5) -0.3735 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,7) 179.257 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.6165 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,9) 179.5052 calculate D2E/DX2 analytically ! ! D17 D(13,3,4,5) -175.973 calculate D2E/DX2 analytically ! ! D18 D(13,3,4,9) 4.1487 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,14) -87.3232 calculate D2E/DX2 analytically ! ! D20 D(2,3,13,15) 33.2427 calculate D2E/DX2 analytically ! ! D21 D(2,3,13,16) 152.111 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,14) 87.3232 calculate D2E/DX2 analytically ! ! D23 D(4,3,13,15) -152.111 calculate D2E/DX2 analytically ! ! D24 D(4,3,13,16) -33.2427 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.3735 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,8) -179.257 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,6) -179.7598 calculate D2E/DX2 analytically ! ! D28 D(9,4,5,8) 0.6097 calculate D2E/DX2 analytically ! ! D29 D(3,4,9,10) -60.2564 calculate D2E/DX2 analytically ! ! D30 D(3,4,9,11) 61.2695 calculate D2E/DX2 analytically ! ! D31 D(3,4,9,12) -179.579 calculate D2E/DX2 analytically ! ! D32 D(5,4,9,10) 119.8948 calculate D2E/DX2 analytically ! ! D33 D(5,4,9,11) -118.5792 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,12) 0.5723 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,2) 0.0 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -179.6223 calculate D2E/DX2 analytically ! ! D37 D(8,5,6,2) 179.6223 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111641 0.024015 0.039935 2 6 0 -0.065501 -0.053608 1.529952 3 7 0 1.110357 0.072370 2.250105 4 6 0 0.840852 -0.053608 3.602374 5 6 0 -0.513509 -0.246043 3.735798 6 6 0 -1.082923 -0.246043 2.433804 7 1 0 -2.125000 -0.367215 2.181507 8 1 0 -1.035712 -0.367215 4.672217 9 6 0 1.903565 0.024015 4.647803 10 1 0 2.668505 -0.750886 4.529188 11 1 0 2.417549 0.991574 4.654662 12 1 0 1.450679 -0.110560 5.630243 13 6 0 2.432531 0.205699 1.671865 14 1 0 2.889749 -0.768933 1.471906 15 1 0 2.375699 0.758156 0.735048 16 1 0 3.081802 0.758156 2.349586 17 1 0 0.494758 -0.750886 -0.441192 18 1 0 -1.140449 -0.110560 -0.294501 19 1 0 0.232259 0.991574 -0.342112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492752 0.000000 3 N 2.525959 1.384606 0.000000 4 C 3.688392 2.261947 1.384606 0.000000 5 C 3.727443 2.259092 2.223872 1.374455 0.000000 6 C 2.597486 1.374455 2.223872 2.259092 1.421063 7 H 2.965301 2.182752 3.265804 3.303557 2.242188 8 H 4.739727 3.303557 3.265804 2.182752 1.079009 9 C 5.029265 3.688392 2.525959 1.492752 2.597486 10 H 5.336954 4.117815 2.880936 2.164601 3.318063 11 H 5.350578 4.125743 2.887141 2.164645 3.311663 12 H 5.806074 4.372005 3.402148 2.118345 2.732272 13 C 3.028039 2.515461 1.449236 2.515461 3.625333 14 H 3.418720 3.041145 2.116512 3.041145 4.120775 15 H 2.684959 2.692637 2.089687 3.352055 4.284908 16 H 4.008931 3.352055 2.089687 2.692637 3.981992 17 H 1.095296 2.164601 2.880936 4.117815 4.326513 18 H 1.090140 2.118345 3.402148 4.372005 4.081019 19 H 1.095626 2.164645 2.887141 4.125743 4.326339 6 7 8 9 10 6 C 0.000000 7 H 1.079009 0.000000 8 H 2.242188 2.718490 0.000000 9 C 3.727443 4.739727 2.965301 0.000000 10 H 4.326513 5.351308 3.726779 1.095296 0.000000 11 H 4.326339 5.347668 3.711015 1.095626 1.764905 12 H 4.081019 4.974448 2.676906 1.090140 1.762225 13 C 3.625333 4.621586 4.621586 3.028039 3.022422 14 H 4.120775 5.080612 5.080612 3.418720 3.065330 15 H 3.981992 4.859527 5.329681 4.008931 4.093708 16 H 4.284908 5.329681 4.859527 2.684959 2.683037 17 H 3.318063 3.726779 5.351308 5.336954 5.424929 18 H 2.732272 2.676906 4.974448 5.806074 6.179492 19 H 3.311663 3.711015 5.347668 5.350578 5.718481 11 12 13 14 15 11 H 0.000000 12 H 1.761049 0.000000 13 C 3.084623 4.090575 0.000000 14 H 3.667737 4.449286 1.094960 0.000000 15 H 3.926782 5.057002 1.089067 1.771780 0.000000 16 H 2.410206 3.765361 1.089067 1.771780 1.762190 17 H 5.718481 6.179492 3.022422 3.065330 2.683037 18 H 6.194213 6.466570 4.090575 4.449286 3.765361 19 H 5.453737 6.194213 3.084623 3.667737 2.410206 16 17 18 19 16 H 0.000000 17 H 4.093708 0.000000 18 H 5.057002 1.762225 0.000000 19 H 3.926782 1.764905 1.761049 0.000000 Stoichiometry C7H11N Framework group CS[SG(CHN),X(C6H10)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006946 0.263196 2.514632 2 6 0 0.011751 -0.296958 1.130974 3 7 0 0.020364 0.501765 0.000000 4 6 0 0.011751 -0.296958 -1.130974 5 6 0 0.011751 -1.605527 -0.710532 6 6 0 0.011751 -1.605527 0.710532 7 1 0 0.017435 -2.467734 1.359245 8 1 0 0.017435 -2.467734 -1.359245 9 6 0 0.006946 0.263196 -2.514632 10 1 0 -0.869585 0.889479 -2.712464 11 1 0 0.895137 0.868563 -2.726868 12 1 0 -0.007255 -0.556402 -3.233285 13 6 0 -0.059975 1.948772 0.000000 14 1 0 -1.097397 2.299049 0.000000 15 1 0 0.438930 2.349809 0.881095 16 1 0 0.438930 2.349809 -0.881095 17 1 0 -0.869585 0.889479 2.712464 18 1 0 -0.007255 -0.556402 3.233285 19 1 0 0.895137 0.868563 2.726868 --------------------------------------------------------------------- Rotational constants (GHZ): 3.3285497 1.9778702 1.2703573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 164 symmetry adapted cartesian basis functions of A' symmetry. There are 134 symmetry adapted cartesian basis functions of A" symmetry. There are 154 symmetry adapted basis functions of A' symmetry. There are 128 symmetry adapted basis functions of A" symmetry. 282 basis functions, 424 primitive gaussians, 298 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.2533731044 Hartrees. NAtoms= 19 NActive= 19 NUniq= 11 SFac= 2.98D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 282 RedAO= T EigKep= 2.03D-06 NBF= 154 128 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 154 128 Initial guess from the checkpoint file: "/scratch/webmo-1704971/127288/Gau-93845.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -328.213059100 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 282 NBasis= 282 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 282 NOA= 30 NOB= 30 NVA= 252 NVB= 252 **** Warning!!: The largest alpha MO coefficient is 0.13489579D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 2.10D-14 2.78D-09 XBig12= 9.54D+01 5.86D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.10D-14 2.78D-09 XBig12= 3.10D+01 1.51D+00. 36 vectors produced by pass 2 Test12= 2.10D-14 2.78D-09 XBig12= 8.79D-01 1.66D-01. 36 vectors produced by pass 3 Test12= 2.10D-14 2.78D-09 XBig12= 4.62D-03 7.63D-03. 36 vectors produced by pass 4 Test12= 2.10D-14 2.78D-09 XBig12= 2.76D-05 5.45D-04. 36 vectors produced by pass 5 Test12= 2.10D-14 2.78D-09 XBig12= 8.64D-08 3.21D-05. 16 vectors produced by pass 6 Test12= 2.10D-14 2.78D-09 XBig12= 1.11D-10 1.12D-06. 3 vectors produced by pass 7 Test12= 2.10D-14 2.78D-09 XBig12= 1.21D-13 4.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 235 with 36 vectors. Isotropic polarizability for W= 0.000000 91.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Virtual (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.34938 -10.21070 -10.18403 -10.18401 -10.17006 Alpha occ. eigenvalues -- -10.17006 -10.13886 -10.13839 -0.97735 -0.79778 Alpha occ. eigenvalues -- -0.77492 -0.72355 -0.68586 -0.63859 -0.56921 Alpha occ. eigenvalues -- -0.53410 -0.48681 -0.47028 -0.44405 -0.42397 Alpha occ. eigenvalues -- -0.41698 -0.41465 -0.40056 -0.39797 -0.38117 Alpha occ. eigenvalues -- -0.36523 -0.35374 -0.35205 -0.22982 -0.19448 Alpha virt. eigenvalues -- -0.00312 0.01407 0.02085 0.03071 0.03709 Alpha virt. eigenvalues -- 0.04122 0.04359 0.05006 0.05099 0.06798 Alpha virt. eigenvalues -- 0.07069 0.07427 0.07899 0.08657 0.08870 Alpha virt. eigenvalues -- 0.10346 0.10689 0.11027 0.11806 0.13339 Alpha virt. eigenvalues -- 0.13868 0.14900 0.15492 0.15511 0.16959 Alpha virt. eigenvalues -- 0.17275 0.18598 0.19412 0.19481 0.19605 Alpha virt. eigenvalues -- 0.20994 0.21228 0.21340 0.21780 0.22366 Alpha virt. eigenvalues -- 0.22885 0.23270 0.24563 0.25282 0.25440 Alpha virt. eigenvalues -- 0.26683 0.27266 0.27421 0.28041 0.28790 Alpha virt. eigenvalues -- 0.29243 0.32009 0.34717 0.35477 0.37223 Alpha virt. eigenvalues -- 0.38850 0.40887 0.42144 0.42827 0.44249 Alpha virt. eigenvalues -- 0.45352 0.46232 0.46519 0.50494 0.50815 Alpha virt. eigenvalues -- 0.51421 0.52264 0.52283 0.54514 0.54901 Alpha virt. eigenvalues -- 0.56935 0.57586 0.58759 0.60442 0.60945 Alpha virt. eigenvalues -- 0.62358 0.63515 0.64266 0.64875 0.65415 Alpha virt. eigenvalues -- 0.66354 0.68026 0.69186 0.70773 0.71036 Alpha virt. eigenvalues -- 0.71797 0.72836 0.74035 0.74662 0.75304 Alpha virt. eigenvalues -- 0.78791 0.78910 0.79509 0.79619 0.82623 Alpha virt. eigenvalues -- 0.84421 0.86383 0.87084 0.89236 0.89456 Alpha virt. eigenvalues -- 0.94787 0.95401 0.97486 0.99746 1.03968 Alpha virt. eigenvalues -- 1.04416 1.05537 1.06172 1.08537 1.09208 Alpha virt. eigenvalues -- 1.09384 1.10039 1.14996 1.15550 1.18058 Alpha virt. eigenvalues -- 1.19118 1.24206 1.25571 1.27322 1.29482 Alpha virt. eigenvalues -- 1.30154 1.30545 1.30835 1.31619 1.33853 Alpha virt. eigenvalues -- 1.34520 1.40746 1.40760 1.45113 1.46362 Alpha virt. eigenvalues -- 1.46549 1.47424 1.53067 1.53347 1.55682 Alpha virt. eigenvalues -- 1.58142 1.62781 1.63025 1.64046 1.70465 Alpha virt. eigenvalues -- 1.74859 1.78869 1.81169 1.83072 1.83768 Alpha virt. eigenvalues -- 1.88285 1.92934 1.93574 1.94984 1.96212 Alpha virt. eigenvalues -- 1.97406 2.06412 2.08021 2.11562 2.12356 Alpha virt. eigenvalues -- 2.18446 2.19992 2.19999 2.25605 2.27443 Alpha virt. eigenvalues -- 2.27767 2.32574 2.35443 2.36235 2.36874 Alpha virt. eigenvalues -- 2.39375 2.41119 2.42449 2.43212 2.45556 Alpha virt. eigenvalues -- 2.47440 2.49416 2.61552 2.63879 2.65030 Alpha virt. eigenvalues -- 2.67670 2.72383 2.75139 2.75530 2.77929 Alpha virt. eigenvalues -- 2.79448 2.79897 2.85582 2.89330 2.90670 Alpha virt. eigenvalues -- 2.91353 2.94718 3.02085 3.07778 3.10025 Alpha virt. eigenvalues -- 3.12422 3.16018 3.18157 3.18656 3.20609 Alpha virt. eigenvalues -- 3.23347 3.27281 3.27339 3.29775 3.29869 Alpha virt. eigenvalues -- 3.33397 3.35260 3.36586 3.36912 3.43175 Alpha virt. eigenvalues -- 3.44504 3.47075 3.48927 3.50108 3.56339 Alpha virt. eigenvalues -- 3.56540 3.57495 3.58556 3.60812 3.61523 Alpha virt. eigenvalues -- 3.66295 3.67638 3.70030 3.71242 3.75749 Alpha virt. eigenvalues -- 3.76930 3.78412 3.83753 3.84542 3.89727 Alpha virt. eigenvalues -- 3.90662 3.95101 3.98736 4.01923 4.06636 Alpha virt. eigenvalues -- 4.17608 4.19756 4.21483 4.21996 4.24374 Alpha virt. eigenvalues -- 4.26997 4.31321 4.31664 4.32867 4.58338 Alpha virt. eigenvalues -- 4.73038 4.96247 5.07864 5.16055 5.22476 Alpha virt. eigenvalues -- 5.35402 5.51977 5.65186 5.84686 23.74613 Alpha virt. eigenvalues -- 23.99885 24.01448 24.11004 24.12533 24.16342 Alpha virt. eigenvalues -- 24.23065 35.69174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.478114 0.216385 -0.091757 -0.084464 0.051510 -0.180664 2 C 0.216385 5.433692 0.386005 -0.616233 0.448290 0.037461 3 N -0.091757 0.386005 6.406513 0.386005 -0.132046 -0.132046 4 C -0.084464 -0.616233 0.386005 5.433692 0.037461 0.448290 5 C 0.051510 0.448290 -0.132046 0.037461 5.993761 -0.225344 6 C -0.180664 0.037461 -0.132046 0.448290 -0.225344 5.993761 7 H -0.014076 -0.036527 0.011242 0.024853 -0.046589 0.403106 8 H 0.000412 0.024853 0.011242 -0.036527 0.403106 -0.046589 9 C 0.009884 -0.084464 -0.091757 0.216385 -0.180664 0.051510 10 H -0.000276 0.007012 0.005892 -0.057103 0.006973 -0.003131 11 H -0.001994 0.006587 0.007908 -0.079438 0.019926 -0.002430 12 H 0.000092 -0.005999 -0.000880 -0.014411 -0.051381 0.009798 13 C -0.014459 -0.064135 0.311634 -0.064135 -0.020730 -0.020730 14 H 0.003408 -0.008479 -0.033844 -0.008479 0.001681 0.001681 15 H -0.006402 0.003319 -0.041616 -0.005514 -0.003132 0.004984 16 H 0.005744 -0.005514 -0.041616 0.003319 0.004984 -0.003132 17 H 0.399209 -0.057103 0.005892 0.007012 -0.003131 0.006973 18 H 0.428839 -0.014411 -0.000880 -0.005999 0.009798 -0.051381 19 H 0.413944 -0.079438 0.007908 0.006587 -0.002430 0.019926 7 8 9 10 11 12 1 C -0.014076 0.000412 0.009884 -0.000276 -0.001994 0.000092 2 C -0.036527 0.024853 -0.084464 0.007012 0.006587 -0.005999 3 N 0.011242 0.011242 -0.091757 0.005892 0.007908 -0.000880 4 C 0.024853 -0.036527 0.216385 -0.057103 -0.079438 -0.014411 5 C -0.046589 0.403106 -0.180664 0.006973 0.019926 -0.051381 6 C 0.403106 -0.046589 0.051510 -0.003131 -0.002430 0.009798 7 H 0.583901 -0.002218 0.000412 0.000020 0.000020 -0.000043 8 H -0.002218 0.583901 -0.014076 -0.000039 -0.000036 0.003214 9 C 0.000412 -0.014076 5.478114 0.399209 0.413944 0.428839 10 H 0.000020 -0.000039 0.399209 0.592009 -0.051543 -0.024969 11 H 0.000020 -0.000036 0.413944 -0.051543 0.590985 -0.024453 12 H -0.000043 0.003214 0.428839 -0.024969 -0.024453 0.550192 13 C 0.001311 0.001311 -0.014459 0.001142 -0.009012 0.003525 14 H 0.000001 0.000001 0.003408 0.000435 -0.000029 -0.000069 15 H -0.000048 0.000025 0.005744 -0.000018 0.000121 -0.000021 16 H 0.000025 -0.000048 -0.006402 -0.001887 0.002799 0.000127 17 H -0.000039 0.000020 -0.000276 -0.000053 0.000031 0.000000 18 H 0.003214 -0.000043 0.000092 0.000000 0.000000 -0.000001 19 H -0.000036 0.000020 -0.001994 0.000031 -0.000048 0.000000 13 14 15 16 17 18 1 C -0.014459 0.003408 -0.006402 0.005744 0.399209 0.428839 2 C -0.064135 -0.008479 0.003319 -0.005514 -0.057103 -0.014411 3 N 0.311634 -0.033844 -0.041616 -0.041616 0.005892 -0.000880 4 C -0.064135 -0.008479 -0.005514 0.003319 0.007012 -0.005999 5 C -0.020730 0.001681 -0.003132 0.004984 -0.003131 0.009798 6 C -0.020730 0.001681 0.004984 -0.003132 0.006973 -0.051381 7 H 0.001311 0.000001 -0.000048 0.000025 -0.000039 0.003214 8 H 0.001311 0.000001 0.000025 -0.000048 0.000020 -0.000043 9 C -0.014459 0.003408 0.005744 -0.006402 -0.000276 0.000092 10 H 0.001142 0.000435 -0.000018 -0.001887 -0.000053 0.000000 11 H -0.009012 -0.000029 0.000121 0.002799 0.000031 0.000000 12 H 0.003525 -0.000069 -0.000021 0.000127 0.000000 -0.000001 13 C 4.942337 0.407250 0.414169 0.414169 0.001142 0.003525 14 H 0.407250 0.578282 -0.041151 -0.041151 0.000435 -0.000069 15 H 0.414169 -0.041151 0.562873 -0.021253 -0.001887 0.000127 16 H 0.414169 -0.041151 -0.021253 0.562873 -0.000018 -0.000021 17 H 0.001142 0.000435 -0.001887 -0.000018 0.592009 -0.024969 18 H 0.003525 -0.000069 0.000127 -0.000021 -0.024969 0.550192 19 H -0.009012 -0.000029 0.002799 0.000121 -0.051543 -0.024453 19 1 C 0.413944 2 C -0.079438 3 N 0.007908 4 C 0.006587 5 C -0.002430 6 C 0.019926 7 H -0.000036 8 H 0.000020 9 C -0.001994 10 H 0.000031 11 H -0.000048 12 H 0.000000 13 C -0.009012 14 H -0.000029 15 H 0.002799 16 H 0.000121 17 H -0.051543 18 H -0.024453 19 H 0.590985 Mulliken charges: 1 1 C -0.613449 2 C 0.408699 3 N 0.026201 4 C 0.408699 5 C -0.312042 6 C -0.312042 7 H 0.071469 8 H 0.071469 9 C -0.613449 10 H 0.126296 11 H 0.126664 12 H 0.126440 13 C -0.284839 14 H 0.136716 15 H 0.126883 16 H 0.126883 17 H 0.126296 18 H 0.126440 19 H 0.126664 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234049 2 C 0.408699 3 N 0.026201 4 C 0.408699 5 C -0.240573 6 C -0.240573 9 C -0.234049 13 C 0.105643 APT charges: 1 1 C 0.131528 2 C 0.103014 3 N -0.382826 4 C 0.103014 5 C -0.156783 6 C -0.156783 7 H 0.050010 8 H 0.050010 9 C 0.131528 10 H -0.042755 11 H -0.043070 12 H 0.004974 13 C 0.343366 14 H -0.052277 15 H -0.001051 16 H -0.001051 17 H -0.042755 18 H 0.004974 19 H -0.043070 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050678 2 C 0.103014 3 N -0.382826 4 C 0.103014 5 C -0.106772 6 C -0.106772 9 C 0.050678 13 C 0.288987 Electronic spatial extent (au): = 992.1949 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0384 Y= 2.1958 Z= 0.0000 Tot= 2.1961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.9408 YY= -47.1608 ZZ= -46.3454 XY= -0.0028 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1251 YY= 1.6549 ZZ= 2.4703 XY= -0.0028 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6770 YYY= 5.5021 ZZZ= 0.0000 XYY= 0.3469 XXY= 7.7266 XXZ= 0.0000 XZZ= 0.6234 YZZ= -1.3659 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.8597 YYYY= -479.7926 ZZZZ= -805.8226 XXXY= 2.3184 XXXZ= 0.0000 YYYX= 4.3533 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -102.5838 XXZZ= -152.6898 YYZZ= -209.4082 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.7354 N-N= 3.722533731044D+02 E-N=-1.505911867014D+03 KE= 3.267170965614D+02 Symmetry A' KE= 2.072557369199D+02 Symmetry A" KE= 1.194613596415D+02 Exact polarizability: 64.101 -1.039 100.458 0.000 0.000 108.780 Approx polarizability: 98.594 -0.943 151.617 -0.000 0.000 148.840 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0399 -0.0010 -0.0004 0.0005 1.4577 3.5734 Low frequencies --- 40.8502 129.1521 166.0576 Diagonal vibrational polarizability: 8.7013738 3.1539817 2.8053287 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 40.8283 129.1512 166.0575 Red. masses -- 1.0413 2.6600 1.0625 Frc consts -- 0.0010 0.0261 0.0173 IR Inten -- 0.1027 0.3407 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.19 -0.00 -0.00 0.03 0.00 -0.00 2 6 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.03 -0.00 -0.00 3 7 -0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.00 0.00 4 6 0.01 0.00 -0.00 0.01 -0.00 0.00 0.03 0.00 -0.00 5 6 0.00 0.00 -0.00 0.11 -0.00 0.00 0.03 0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.11 -0.00 -0.00 -0.03 -0.00 -0.00 7 1 -0.01 -0.00 -0.01 0.12 -0.00 0.00 -0.04 -0.00 -0.00 8 1 0.01 0.00 -0.01 0.12 -0.00 -0.00 0.04 0.00 -0.00 9 6 0.02 -0.01 -0.01 -0.19 -0.00 0.00 -0.03 -0.00 -0.00 10 1 0.01 -0.03 -0.04 -0.29 -0.11 0.11 -0.25 -0.34 -0.10 11 1 0.01 -0.01 -0.01 -0.29 0.11 -0.11 -0.24 0.34 0.09 12 1 0.04 -0.03 0.00 -0.18 -0.00 0.00 0.37 -0.01 -0.00 13 6 0.00 0.00 0.04 0.22 0.01 -0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.61 0.29 0.21 -0.00 0.00 0.00 -0.02 15 1 0.50 0.02 -0.25 0.30 -0.08 -0.00 -0.02 -0.00 0.02 16 1 -0.50 -0.02 -0.25 0.30 -0.08 0.00 0.02 0.00 0.02 17 1 -0.01 0.03 -0.04 -0.29 -0.11 -0.11 0.25 0.34 -0.10 18 1 -0.04 0.03 0.00 -0.18 -0.00 -0.00 -0.37 0.01 -0.00 19 1 -0.01 0.01 -0.01 -0.29 0.11 0.11 0.24 -0.34 0.09 4 5 6 A' A' A' Frequencies -- 181.5064 208.3850 276.8368 Red. masses -- 1.0470 3.5296 2.5232 Frc consts -- 0.0203 0.0903 0.1139 IR Inten -- 0.3487 7.0991 0.9225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.11 0.01 -0.01 0.01 0.19 -0.11 2 6 -0.01 0.00 0.00 0.14 -0.00 0.00 -0.01 -0.06 -0.00 3 7 -0.00 0.00 0.00 0.34 -0.00 0.00 -0.02 -0.09 -0.00 4 6 -0.01 0.00 -0.00 0.14 -0.00 -0.00 -0.01 -0.06 0.00 5 6 -0.03 0.00 0.00 -0.09 0.00 -0.00 0.00 -0.07 -0.01 6 6 -0.03 0.00 -0.00 -0.09 0.00 0.00 0.00 -0.07 0.01 7 1 -0.03 0.00 -0.00 -0.24 -0.00 0.00 0.01 -0.08 -0.00 8 1 -0.03 0.00 0.00 -0.24 -0.00 -0.00 0.01 -0.08 0.00 9 6 0.02 -0.01 -0.00 -0.11 0.01 0.01 0.01 0.19 0.11 10 1 -0.17 -0.32 -0.16 -0.22 -0.09 0.16 -0.00 0.22 0.25 11 1 -0.16 0.31 0.14 -0.22 0.12 -0.14 -0.00 0.27 0.28 12 1 0.44 -0.02 0.00 -0.15 0.02 -0.00 0.04 0.37 -0.10 13 6 0.02 0.00 -0.00 -0.09 -0.03 -0.00 0.01 -0.10 0.00 14 1 0.03 0.02 0.00 -0.21 -0.36 -0.00 0.01 -0.09 0.00 15 1 0.02 -0.00 0.00 -0.22 0.13 0.00 0.01 -0.11 -0.00 16 1 0.02 -0.00 -0.00 -0.22 0.13 -0.00 0.01 -0.11 0.00 17 1 -0.17 -0.32 0.16 -0.22 -0.09 -0.16 -0.00 0.22 -0.25 18 1 0.44 -0.02 -0.00 -0.15 0.02 0.00 0.04 0.37 0.10 19 1 -0.16 0.31 -0.14 -0.22 0.12 0.14 -0.00 0.27 -0.28 7 8 9 A" A" A" Frequencies -- 277.3732 303.9814 473.7375 Red. masses -- 2.9986 2.3843 2.4973 Frc consts -- 0.1359 0.1298 0.3302 IR Inten -- 0.1020 1.0513 0.0988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.02 0.01 0.12 -0.09 0.00 0.07 0.02 2 6 0.23 -0.00 -0.01 -0.03 -0.02 -0.03 -0.00 -0.13 0.09 3 7 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.15 4 6 -0.23 0.00 -0.01 0.03 0.02 -0.03 0.00 0.13 0.09 5 6 -0.17 0.00 -0.00 0.02 0.02 -0.03 -0.01 0.10 -0.10 6 6 0.17 -0.00 -0.00 -0.02 -0.02 -0.03 0.01 -0.10 -0.10 7 1 0.23 -0.00 -0.01 -0.04 -0.03 -0.04 0.02 -0.22 -0.26 8 1 -0.23 0.00 -0.01 0.04 0.03 -0.04 -0.02 0.22 -0.26 9 6 0.08 -0.02 -0.02 -0.01 -0.12 -0.09 -0.00 -0.07 0.02 10 1 0.11 -0.08 -0.31 -0.01 -0.12 -0.12 -0.00 -0.13 -0.15 11 1 0.12 0.03 0.26 -0.01 -0.17 -0.22 0.00 -0.13 -0.15 12 1 0.38 -0.04 -0.00 -0.08 -0.22 0.02 0.00 -0.26 0.24 13 6 -0.00 0.00 0.05 -0.00 -0.00 0.27 -0.00 0.00 -0.08 14 1 -0.00 0.00 0.02 -0.00 -0.00 0.21 -0.00 0.00 -0.20 15 1 -0.04 -0.05 0.09 -0.13 -0.21 0.44 -0.01 0.23 -0.19 16 1 0.04 0.05 0.09 0.13 0.21 0.44 0.01 -0.23 -0.19 17 1 -0.11 0.08 -0.31 0.01 0.12 -0.12 0.00 0.13 -0.15 18 1 -0.38 0.04 -0.00 0.08 0.22 0.02 -0.00 0.26 0.24 19 1 -0.12 -0.03 0.26 0.01 0.17 -0.22 -0.00 0.13 -0.15 10 11 12 A' A' A" Frequencies -- 574.4831 631.2992 631.9380 Red. masses -- 4.2285 4.2769 3.1089 Frc consts -- 0.8222 1.0043 0.7315 IR Inten -- 1.5656 5.0013 0.0151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.11 0.29 -0.04 -0.01 -0.02 0.03 0.00 0.00 2 6 -0.02 0.02 0.14 -0.29 0.00 -0.01 0.20 -0.00 0.00 3 7 0.01 -0.11 0.00 0.30 0.01 0.00 -0.00 -0.00 0.00 4 6 -0.02 0.02 -0.14 -0.29 0.00 0.01 -0.20 0.00 0.00 5 6 0.00 0.04 -0.02 0.08 0.01 -0.00 0.23 0.00 -0.00 6 6 0.00 0.04 0.02 0.08 0.01 0.00 -0.23 -0.00 -0.00 7 1 0.03 -0.04 -0.09 0.36 0.02 0.01 -0.59 -0.01 -0.01 8 1 0.03 -0.04 0.09 0.36 0.02 -0.01 0.59 0.01 -0.01 9 6 -0.00 0.11 -0.29 -0.04 -0.01 0.02 -0.03 -0.00 0.00 10 1 0.00 0.10 -0.31 0.09 0.09 -0.25 0.05 0.06 -0.15 11 1 0.00 0.09 -0.29 0.09 -0.11 0.29 0.05 -0.06 0.15 12 1 0.00 0.10 -0.28 0.11 -0.01 0.02 0.04 -0.01 0.01 13 6 0.01 -0.21 -0.00 0.04 -0.02 -0.00 -0.00 0.00 -0.01 14 1 0.01 -0.19 -0.00 -0.03 -0.22 -0.00 0.00 0.00 -0.00 15 1 0.01 -0.19 -0.00 -0.04 0.08 0.00 -0.00 -0.01 -0.00 16 1 0.01 -0.19 0.00 -0.04 0.08 -0.00 0.00 0.01 -0.00 17 1 0.00 0.10 0.31 0.09 0.09 0.25 -0.05 -0.06 -0.15 18 1 0.00 0.10 0.28 0.11 -0.01 -0.02 -0.04 0.01 0.01 19 1 0.00 0.09 0.29 0.09 -0.11 -0.29 -0.05 0.06 0.15 13 14 15 A" A' A' Frequencies -- 718.0637 721.4463 753.6381 Red. masses -- 4.0430 3.7353 1.2191 Frc consts -- 1.2282 1.1455 0.4080 IR Inten -- 0.0071 2.8769 58.5256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.12 0.23 -0.00 0.02 0.12 0.01 -0.00 -0.00 2 6 -0.00 0.10 -0.00 -0.01 -0.12 0.06 0.03 -0.00 0.00 3 7 0.00 0.00 -0.10 0.03 0.06 0.00 0.00 0.00 -0.00 4 6 0.00 -0.10 -0.00 -0.01 -0.12 -0.06 0.03 -0.00 -0.00 5 6 -0.00 -0.09 -0.22 0.01 -0.17 -0.02 -0.09 -0.00 -0.00 6 6 0.00 0.09 -0.22 0.01 -0.17 0.02 -0.09 -0.00 0.00 7 1 0.01 0.06 -0.27 -0.01 -0.20 -0.02 0.69 -0.00 -0.00 8 1 -0.01 -0.06 -0.27 -0.01 -0.20 0.02 0.69 -0.00 0.00 9 6 0.00 -0.12 0.23 -0.00 0.02 -0.12 0.01 -0.00 0.00 10 1 0.00 -0.08 0.32 0.01 0.09 0.02 -0.02 -0.02 0.06 11 1 -0.00 -0.08 0.31 -0.00 0.08 0.04 -0.02 0.02 -0.06 12 1 -0.00 -0.04 0.14 0.00 0.20 -0.33 -0.04 0.00 -0.00 13 6 -0.00 0.00 0.00 -0.01 0.34 0.00 0.00 0.01 0.00 14 1 -0.00 0.00 0.11 -0.02 0.30 -0.00 0.01 0.03 0.00 15 1 0.01 -0.20 0.09 -0.02 0.34 0.00 0.01 -0.01 -0.00 16 1 -0.01 0.20 0.09 -0.02 0.34 -0.00 0.01 -0.01 0.00 17 1 -0.00 0.08 0.32 0.01 0.09 -0.02 -0.02 -0.02 -0.06 18 1 0.00 0.04 0.14 0.00 0.20 0.33 -0.04 0.00 0.00 19 1 0.00 0.08 0.31 -0.00 0.08 -0.04 -0.02 0.02 0.06 16 17 18 A" A" A' Frequencies -- 814.4091 959.2696 989.5119 Red. masses -- 1.3359 2.8923 1.6143 Frc consts -- 0.5220 1.5681 0.9313 IR Inten -- 0.0413 0.0749 2.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.00 -0.03 -0.06 0.00 0.11 -0.01 2 6 0.02 0.00 -0.00 0.00 0.08 0.03 -0.00 0.03 -0.05 3 7 0.00 -0.00 0.00 -0.00 0.00 0.21 0.00 -0.01 0.00 4 6 -0.02 -0.00 -0.00 -0.00 -0.08 0.03 -0.00 0.03 0.05 5 6 0.12 -0.00 0.00 0.00 -0.18 -0.11 0.00 -0.11 -0.02 6 6 -0.12 0.00 0.00 -0.00 0.18 -0.11 0.00 -0.11 0.02 7 1 0.69 0.00 -0.00 -0.02 0.37 0.14 0.00 -0.05 0.11 8 1 -0.69 -0.00 -0.00 0.02 -0.37 0.14 0.00 -0.05 -0.11 9 6 -0.01 -0.00 -0.00 -0.00 0.03 -0.06 0.00 0.11 0.01 10 1 0.03 0.03 -0.06 -0.00 0.01 -0.15 -0.04 -0.06 -0.34 11 1 0.03 -0.03 0.06 0.01 -0.00 -0.14 0.04 -0.07 -0.33 12 1 0.04 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.24 0.40 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.09 0.01 0.03 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 -0.19 -0.01 -0.03 -0.00 15 1 0.00 0.01 -0.00 -0.00 0.43 -0.11 -0.01 0.02 0.01 16 1 -0.00 -0.01 -0.00 0.00 -0.43 -0.11 -0.01 0.02 -0.01 17 1 -0.03 -0.03 -0.06 0.00 -0.01 -0.15 -0.04 -0.06 0.34 18 1 -0.04 -0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.24 -0.40 19 1 -0.03 0.03 0.06 -0.01 0.00 -0.14 0.04 -0.07 0.33 19 20 21 A" A' A" Frequencies -- 1016.6360 1042.9057 1059.0223 Red. masses -- 1.3557 1.2574 1.4159 Frc consts -- 0.8256 0.8058 0.9356 IR Inten -- 8.5089 8.9796 0.0148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.09 0.04 0.00 -0.01 0.02 -0.11 0.00 -0.00 2 6 0.00 -0.02 0.00 -0.00 0.00 -0.02 0.08 0.00 0.00 3 7 -0.00 0.00 -0.06 0.00 0.02 -0.00 -0.00 -0.00 0.01 4 6 -0.00 0.02 0.00 -0.00 0.00 0.02 -0.08 -0.00 0.00 5 6 0.00 -0.04 0.00 -0.00 -0.02 -0.10 0.02 -0.00 -0.00 6 6 -0.00 0.04 0.00 -0.00 -0.02 0.10 -0.02 0.00 -0.00 7 1 0.01 0.15 0.14 0.00 0.34 0.59 0.08 -0.00 -0.01 8 1 -0.01 -0.15 0.14 0.00 0.34 -0.59 -0.08 0.00 -0.01 9 6 0.00 0.09 0.04 0.00 -0.01 -0.02 0.11 -0.00 -0.00 10 1 -0.05 -0.08 -0.26 0.01 0.01 0.05 -0.14 -0.21 0.39 11 1 0.04 -0.07 -0.27 -0.01 0.02 0.03 -0.14 0.22 -0.38 12 1 -0.00 -0.25 0.42 -0.01 0.05 -0.10 -0.22 0.01 -0.01 13 6 -0.00 0.00 -0.04 -0.00 -0.02 -0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 0.10 0.01 0.01 -0.00 -0.00 -0.00 0.00 15 1 -0.01 -0.22 0.06 0.01 -0.02 -0.00 -0.00 0.00 -0.00 16 1 0.01 0.22 0.06 0.01 -0.02 0.00 0.00 -0.00 -0.00 17 1 0.05 0.08 -0.26 0.01 0.01 -0.05 0.14 0.21 0.39 18 1 0.00 0.25 0.42 -0.01 0.05 0.10 0.22 -0.01 -0.01 19 1 -0.04 0.07 -0.27 -0.01 0.02 -0.03 0.14 -0.22 -0.38 22 23 24 A' A' A" Frequencies -- 1066.5546 1141.0041 1164.8885 Red. masses -- 1.4537 1.3082 1.9529 Frc consts -- 0.9743 1.0035 1.5613 IR Inten -- 0.7028 6.0764 0.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.08 2 6 0.09 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.01 -0.14 3 7 -0.02 0.00 0.00 0.07 0.01 0.00 0.00 0.00 -0.08 4 6 0.09 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.14 5 6 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.05 0.03 6 6 -0.02 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.05 0.03 7 1 0.04 0.01 0.01 -0.02 -0.02 -0.02 -0.01 -0.01 0.09 8 1 0.04 0.01 -0.01 -0.02 -0.02 0.02 0.01 0.01 0.09 9 6 -0.11 0.00 -0.00 0.00 0.01 0.00 0.00 0.01 0.08 10 1 0.14 0.22 -0.38 -0.01 -0.01 0.00 -0.03 -0.06 0.01 11 1 0.14 -0.22 0.39 -0.00 0.00 -0.03 0.03 -0.06 0.00 12 1 0.22 0.00 -0.01 -0.00 -0.02 0.03 -0.00 -0.10 0.21 13 6 -0.01 -0.00 -0.00 -0.14 -0.01 -0.00 -0.00 -0.00 0.14 14 1 0.01 0.05 0.00 0.11 0.73 0.00 0.00 0.00 -0.34 15 1 0.02 -0.02 -0.00 0.30 -0.33 -0.10 0.05 0.55 -0.14 16 1 0.02 -0.02 0.00 0.30 -0.33 0.10 -0.05 -0.55 -0.14 17 1 0.14 0.22 0.38 -0.01 -0.01 -0.00 0.03 0.06 0.01 18 1 0.22 0.00 0.01 -0.00 -0.02 -0.03 0.00 0.10 0.21 19 1 0.14 -0.22 -0.39 -0.00 0.00 0.03 -0.03 0.06 0.00 25 26 27 A' A" A' Frequencies -- 1209.5672 1245.2227 1328.5790 Red. masses -- 5.0542 1.4071 3.9461 Frc consts -- 4.3567 1.2855 4.1039 IR Inten -- 0.4858 1.2921 25.3177 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.10 -0.00 0.05 0.01 -0.00 -0.02 -0.02 2 6 0.00 0.09 -0.25 0.00 -0.11 -0.02 0.00 0.06 0.09 3 7 -0.00 0.26 0.00 0.00 0.00 0.01 -0.02 0.28 -0.00 4 6 0.00 0.09 0.25 -0.00 0.11 -0.02 0.00 0.06 -0.09 5 6 -0.00 -0.15 0.17 -0.00 0.04 -0.05 -0.00 -0.07 -0.24 6 6 -0.00 -0.15 -0.17 0.00 -0.04 -0.05 -0.00 -0.07 0.24 7 1 -0.00 -0.04 -0.04 0.00 0.39 0.53 0.00 -0.49 -0.26 8 1 -0.00 -0.04 0.04 -0.00 -0.39 0.53 0.00 -0.49 0.26 9 6 -0.00 -0.03 -0.10 0.00 -0.05 0.01 -0.00 -0.02 0.02 10 1 0.08 0.13 -0.03 0.03 0.04 0.14 -0.00 0.01 0.14 11 1 -0.08 0.13 -0.03 -0.03 0.04 0.14 0.00 0.01 0.14 12 1 -0.00 0.23 -0.39 -0.00 0.01 -0.05 -0.00 -0.09 0.10 13 6 -0.00 -0.15 -0.00 -0.00 0.00 -0.02 0.03 -0.15 0.00 14 1 0.00 -0.14 0.00 0.00 0.00 0.04 0.03 -0.08 -0.00 15 1 0.03 -0.23 0.01 -0.01 -0.06 0.01 -0.06 0.01 -0.02 16 1 0.03 -0.23 -0.01 0.01 0.06 0.01 -0.06 0.01 0.02 17 1 0.08 0.13 0.03 -0.03 -0.04 0.14 -0.00 0.01 -0.14 18 1 -0.00 0.23 0.39 0.00 -0.01 -0.05 -0.00 -0.09 -0.10 19 1 -0.08 0.13 0.03 0.03 -0.04 0.14 0.00 0.01 -0.14 28 29 30 A" A" A' Frequencies -- 1386.9850 1418.5297 1419.8786 Red. masses -- 4.6243 1.2391 1.3894 Frc consts -- 5.2414 1.4690 1.6504 IR Inten -- 0.6187 0.0347 3.6689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.05 -0.00 -0.04 -0.09 0.00 0.05 0.08 2 6 -0.00 0.15 -0.22 0.00 0.00 0.00 0.00 -0.03 0.02 3 7 0.00 0.00 0.33 -0.00 -0.00 0.01 -0.00 0.05 -0.00 4 6 0.00 -0.15 -0.22 -0.00 -0.00 0.00 0.00 -0.03 -0.02 5 6 -0.00 0.12 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.07 6 6 0.00 -0.12 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.07 7 1 -0.00 -0.05 0.10 -0.00 -0.02 -0.05 0.00 0.10 0.07 8 1 0.00 0.05 0.10 0.00 0.02 -0.05 0.00 0.10 -0.07 9 6 -0.00 0.02 0.05 0.00 0.04 -0.09 0.00 0.05 -0.08 10 1 -0.10 -0.15 -0.01 -0.14 -0.04 0.37 -0.16 -0.08 0.32 11 1 0.10 -0.17 -0.02 0.14 -0.04 0.37 0.16 -0.07 0.33 12 1 0.02 -0.01 0.07 -0.00 -0.29 0.29 -0.01 -0.27 0.29 13 6 -0.00 -0.00 -0.13 0.00 0.00 -0.00 0.00 -0.06 0.00 14 1 0.00 0.00 0.51 -0.00 -0.00 0.01 0.06 0.13 -0.00 15 1 -0.18 -0.28 0.11 -0.00 0.00 -0.00 -0.03 0.15 -0.07 16 1 0.18 0.28 0.11 0.00 -0.00 -0.00 -0.03 0.15 0.07 17 1 0.10 0.15 -0.01 0.14 0.04 0.37 -0.16 -0.08 -0.32 18 1 -0.02 0.01 0.07 0.00 0.29 0.29 -0.01 -0.27 -0.29 19 1 -0.10 0.17 -0.02 -0.14 0.04 0.37 0.16 -0.07 -0.33 31 32 33 A' A' A" Frequencies -- 1434.9991 1468.8925 1480.3032 Red. masses -- 2.2167 1.1721 1.0449 Frc consts -- 2.6895 1.4900 1.3491 IR Inten -- 68.9916 12.5802 0.8316 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.08 0.01 -0.03 -0.00 0.04 0.00 -0.00 2 6 0.00 -0.12 0.08 0.00 0.04 -0.01 0.01 -0.01 0.00 3 7 -0.01 0.16 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.01 4 6 0.00 -0.12 -0.08 0.00 0.04 0.01 -0.01 0.01 0.00 5 6 -0.00 0.02 0.07 -0.00 -0.01 -0.00 0.00 -0.01 0.00 6 6 -0.00 0.02 -0.07 -0.00 -0.01 0.00 -0.00 0.01 0.00 7 1 0.00 0.16 0.10 0.00 -0.02 -0.01 -0.00 -0.00 -0.01 8 1 0.00 0.16 -0.10 0.00 -0.02 0.01 0.00 0.00 -0.01 9 6 0.00 0.03 0.08 0.01 -0.03 0.00 -0.04 -0.00 -0.00 10 1 -0.06 -0.18 -0.29 0.16 0.17 -0.10 0.07 0.21 0.29 11 1 0.05 -0.17 -0.27 -0.17 0.24 0.02 -0.00 -0.13 -0.29 12 1 -0.01 0.20 -0.14 -0.10 -0.05 0.04 0.49 -0.03 0.02 13 6 0.02 -0.12 0.00 -0.01 -0.07 0.00 -0.00 -0.00 -0.01 14 1 0.12 0.26 -0.00 0.11 0.30 -0.00 0.00 0.00 0.17 15 1 -0.14 0.25 -0.07 0.03 0.46 -0.25 -0.10 0.08 0.01 16 1 -0.14 0.25 0.07 0.03 0.46 0.25 0.10 -0.08 0.01 17 1 -0.06 -0.18 0.29 0.16 0.17 0.10 -0.07 -0.21 0.29 18 1 -0.01 0.20 0.14 -0.10 -0.05 -0.04 -0.49 0.03 0.02 19 1 0.05 -0.17 0.27 -0.17 0.24 -0.02 0.00 0.13 -0.29 34 35 36 A' A" A' Frequencies -- 1483.3565 1494.5508 1495.6629 Red. masses -- 1.0452 1.0835 1.1553 Frc consts -- 1.3550 1.4259 1.5227 IR Inten -- 18.3776 13.2221 2.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.01 2 6 -0.01 0.00 0.01 -0.00 -0.00 -0.03 -0.00 0.01 -0.05 3 7 0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.05 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 -0.03 -0.00 0.01 0.05 5 6 -0.00 -0.00 0.01 -0.00 -0.02 0.01 0.00 0.01 -0.03 6 6 -0.00 -0.00 -0.01 0.00 0.02 0.01 0.00 0.01 0.03 7 1 0.01 0.01 0.01 0.00 -0.03 -0.06 -0.00 -0.05 -0.05 8 1 0.01 0.01 -0.01 -0.00 0.03 -0.06 -0.00 -0.05 0.05 9 6 -0.04 -0.01 0.00 0.01 -0.04 -0.00 -0.00 0.00 -0.01 10 1 0.08 0.22 0.29 0.26 0.32 -0.06 -0.03 -0.01 0.06 11 1 -0.01 -0.12 -0.30 -0.26 0.38 0.05 0.04 -0.06 -0.02 12 1 0.49 -0.03 0.02 -0.09 -0.18 0.19 0.06 0.03 -0.04 13 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.05 -0.02 -0.00 14 1 -0.00 -0.01 0.00 -0.00 -0.00 0.18 0.20 0.54 0.00 15 1 0.05 0.08 -0.07 -0.09 0.06 0.02 -0.48 -0.01 0.28 16 1 0.05 0.08 0.07 0.09 -0.06 0.02 -0.48 -0.01 -0.28 17 1 0.08 0.22 -0.29 -0.26 -0.32 -0.06 -0.03 -0.01 -0.06 18 1 0.49 -0.03 -0.02 0.09 0.18 0.19 0.06 0.03 0.04 19 1 -0.01 -0.12 0.30 0.26 -0.38 0.05 0.04 -0.06 0.02 37 38 39 A' A" A' Frequencies -- 1506.6045 1517.2937 1547.4995 Red. masses -- 1.4351 1.0796 3.6488 Frc consts -- 1.9193 1.4643 5.1483 IR Inten -- 2.2115 2.2333 12.4954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.01 -0.01 0.00 0.00 -0.03 -0.06 2 6 0.00 0.00 0.10 -0.00 -0.02 0.02 -0.00 0.24 0.16 3 7 0.01 0.05 -0.00 -0.00 -0.00 -0.05 0.01 -0.08 0.00 4 6 0.00 0.00 -0.10 0.00 0.02 0.02 -0.00 0.24 -0.16 5 6 0.00 -0.03 0.07 -0.00 -0.02 0.00 -0.00 -0.14 0.09 6 6 0.00 -0.03 -0.07 0.00 0.02 0.00 -0.00 -0.14 -0.09 7 1 -0.00 0.10 0.11 0.00 0.00 -0.01 0.00 0.01 0.15 8 1 -0.00 0.10 -0.11 -0.00 -0.00 -0.01 0.00 0.01 -0.15 9 6 0.00 -0.03 0.02 0.01 0.01 0.00 0.00 -0.03 0.06 10 1 0.22 0.27 -0.03 -0.08 -0.13 -0.06 -0.19 -0.28 0.10 11 1 -0.21 0.30 0.01 0.06 -0.06 0.07 0.18 -0.29 0.08 12 1 -0.03 -0.16 0.18 -0.11 0.06 -0.06 0.01 0.22 -0.23 13 6 0.02 0.02 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 0.00 14 1 0.01 0.03 0.00 -0.00 -0.00 0.64 0.04 0.13 -0.00 15 1 -0.18 -0.25 0.23 -0.36 0.32 0.05 -0.02 0.07 -0.03 16 1 -0.18 -0.25 -0.23 0.36 -0.32 0.05 -0.02 0.07 0.03 17 1 0.22 0.27 0.03 0.08 0.13 -0.06 -0.19 -0.28 -0.10 18 1 -0.03 -0.16 -0.18 0.11 -0.06 -0.06 0.01 0.22 0.23 19 1 -0.21 0.30 -0.01 -0.06 0.06 0.07 0.18 -0.29 -0.08 40 41 42 A" A" A' Frequencies -- 1608.3814 3001.4315 3002.8080 Red. masses -- 4.9958 1.0412 1.0410 Frc consts -- 7.6144 5.5262 5.5304 IR Inten -- 3.9603 72.7876 28.5607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.06 0.00 0.03 0.02 -0.00 -0.03 -0.02 2 6 -0.00 0.25 0.18 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 7 0.00 -0.00 -0.11 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.25 0.18 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.24 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.24 -0.11 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 0.11 0.42 0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.11 0.42 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.04 -0.06 -0.00 -0.03 0.02 -0.00 -0.03 0.02 10 1 0.08 0.13 -0.08 -0.37 0.25 -0.07 -0.37 0.25 -0.07 11 1 -0.08 0.14 -0.07 0.42 0.27 -0.09 0.41 0.27 -0.09 12 1 -0.01 -0.12 0.12 -0.00 -0.16 -0.13 -0.00 -0.16 -0.13 13 6 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.10 -0.00 0.00 0.00 0.09 -0.03 0.00 15 1 -0.08 0.18 -0.00 0.01 0.00 0.01 -0.02 -0.01 -0.03 16 1 0.08 -0.18 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 0.03 17 1 -0.08 -0.13 -0.08 0.37 -0.25 -0.07 -0.37 0.25 0.07 18 1 0.01 0.12 0.12 0.00 0.16 -0.13 -0.00 -0.16 0.13 19 1 0.08 -0.14 -0.07 -0.42 -0.27 -0.09 0.41 0.27 0.09 43 44 45 A' A" A' Frequencies -- 3014.5670 3036.1527 3037.2912 Red. masses -- 1.0506 1.1003 1.1004 Frc consts -- 5.6250 5.9760 5.9812 IR Inten -- 64.9509 0.2834 49.3514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.00 -0.00 -0.06 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 7 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 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 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 -0.00 -0.06 0.00 -0.00 -0.06 0.00 -0.00 10 1 0.03 -0.02 0.01 0.41 -0.31 0.09 0.41 -0.31 0.09 11 1 -0.06 -0.04 0.01 0.38 0.27 -0.09 0.38 0.27 -0.09 12 1 0.00 0.02 0.02 -0.02 0.02 0.01 -0.02 0.02 0.01 13 6 -0.05 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 0.87 -0.27 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.00 15 1 -0.14 -0.10 -0.22 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 16 1 -0.14 -0.10 0.22 0.00 0.00 -0.01 -0.00 0.00 0.00 17 1 0.03 -0.02 -0.01 -0.41 0.31 0.09 0.41 -0.31 -0.09 18 1 0.00 0.02 -0.02 0.02 -0.02 0.01 -0.02 0.02 -0.01 19 1 -0.06 -0.04 -0.01 -0.38 -0.27 -0.09 0.38 0.27 0.09 46 47 48 A' A" A' Frequencies -- 3092.1832 3104.4574 3104.7267 Red. masses -- 1.0839 1.0947 1.0944 Frc consts -- 6.1064 6.2159 6.2156 IR Inten -- 17.6813 9.6137 20.9181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.05 -0.03 0.00 -0.05 0.03 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 8 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 -0.05 -0.03 0.00 -0.05 -0.03 10 1 -0.00 0.00 0.00 -0.12 0.07 -0.03 -0.12 0.07 -0.03 11 1 -0.00 -0.00 0.00 0.11 0.06 -0.03 0.11 0.06 -0.03 12 1 -0.00 -0.04 -0.03 0.01 0.51 0.44 0.01 0.51 0.44 13 6 -0.08 -0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 14 1 0.35 -0.11 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 15 1 0.29 0.23 0.54 0.02 0.02 0.04 0.02 0.02 0.04 16 1 0.29 0.23 -0.54 -0.02 -0.02 0.04 0.02 0.02 -0.04 17 1 -0.00 0.00 -0.00 0.12 -0.07 -0.03 -0.12 0.07 0.03 18 1 -0.00 -0.04 0.03 -0.01 -0.51 0.44 0.01 0.51 -0.44 19 1 -0.00 -0.00 -0.00 -0.11 -0.06 -0.03 0.11 0.06 0.03 49 50 51 A" A" A' Frequencies -- 3126.7293 3221.4829 3235.7103 Red. masses -- 1.1034 1.0915 1.1000 Frc consts -- 6.3557 6.6740 6.7857 IR Inten -- 9.4975 9.5505 4.5250 Atom AN X Y Z X Y Z X Y Z 1 6 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 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -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 -0.00 0.05 0.03 0.00 -0.05 -0.04 6 6 -0.00 -0.00 0.00 0.00 -0.05 0.03 0.00 -0.05 0.04 7 1 -0.00 0.00 -0.00 -0.00 0.57 -0.42 -0.00 0.56 -0.42 8 1 0.00 -0.00 -0.00 0.00 -0.57 -0.42 -0.00 0.56 0.42 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 -0.03 -0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.33 0.25 0.57 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.33 -0.25 0.57 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 0.03 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 19 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 109.08915 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 542.200474 912.466950 1420.656358 X -0.000000 -0.016027 0.999872 Y 0.000000 0.999872 0.016027 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15975 0.09492 0.06097 Rotational constants (GHZ): 3.32855 1.97787 1.27036 Zero-point vibrational energy 432849.4 (Joules/Mol) 103.45350 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.74 185.82 238.92 261.15 299.82 (Kelvin) 398.31 399.08 437.36 681.60 826.55 908.30 909.22 1033.13 1038.00 1084.32 1171.75 1380.17 1423.69 1462.71 1500.51 1523.70 1534.53 1641.65 1676.01 1740.30 1791.60 1911.53 1995.56 2040.95 2042.89 2064.64 2113.41 2129.83 2134.22 2150.33 2151.93 2167.67 2183.05 2226.51 2314.10 4318.39 4320.37 4337.29 4368.35 4369.98 4448.96 4466.62 4467.01 4498.67 4635.00 4655.47 Zero-point correction= 0.164864 (Hartree/Particle) Thermal correction to Energy= 0.173738 Thermal correction to Enthalpy= 0.174682 Thermal correction to Gibbs Free Energy= 0.131224 Sum of electronic and zero-point Energies= -328.048195 Sum of electronic and thermal Energies= -328.039321 Sum of electronic and thermal Enthalpies= -328.038377 Sum of electronic and thermal Free Energies= -328.081835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.022 31.984 91.465 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.977 Rotational 0.889 2.981 28.043 Vibrational 107.245 26.022 23.444 Vibration 1 0.594 1.981 5.218 Vibration 2 0.612 1.924 2.959 Vibration 3 0.624 1.884 2.480 Vibration 4 0.630 1.865 2.313 Vibration 5 0.642 1.828 2.058 Vibration 6 0.678 1.716 1.553 Vibration 7 0.678 1.715 1.550 Vibration 8 0.695 1.666 1.395 Vibration 9 0.831 1.308 0.727 Vibration 10 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.437583D-60 -60.358940 -138.981595 Total V=0 0.297170D+16 15.473004 35.627909 Vib (Bot) 0.325578D-73 -73.487344 -169.210864 Vib (Bot) 1 0.506731D+01 0.704778 1.622811 Vib (Bot) 2 0.157883D+01 0.198337 0.456687 Vib (Bot) 3 0.121513D+01 0.084624 0.194855 Vib (Bot) 4 0.110600D+01 0.043754 0.100748 Vib (Bot) 5 0.953735D+00 -0.020572 -0.047369 Vib (Bot) 6 0.695648D+00 -0.157611 -0.362912 Vib (Bot) 7 0.694108D+00 -0.158573 -0.365128 Vib (Bot) 8 0.624210D+00 -0.204669 -0.471269 Vib (Bot) 9 0.354926D+00 -0.449862 -1.035845 Vib (Bot) 10 0.266714D+00 -0.573953 -1.321577 Vib (V=0) 0.221105D+03 2.344600 5.398640 Vib (V=0) 1 0.559192D+01 0.747561 1.721323 Vib (V=0) 2 0.215612D+01 0.333672 0.768308 Vib (V=0) 3 0.181398D+01 0.258633 0.595525 Vib (V=0) 4 0.171377D+01 0.233952 0.538694 Vib (V=0) 5 0.157685D+01 0.197791 0.455431 Vib (V=0) 6 0.135669D+01 0.132482 0.305051 Vib (V=0) 7 0.135544D+01 0.132082 0.304130 Vib (V=0) 8 0.129977D+01 0.113868 0.262190 Vib (V=0) 9 0.111317D+01 0.046560 0.107208 Vib (V=0) 10 0.106669D+01 0.028038 0.064560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.447843D+08 7.651126 17.617369 Rotational 0.300109D+06 5.477279 12.611900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004111 0.000012152 -0.000015679 2 6 0.000082882 0.000003815 -0.000012006 3 7 -0.000010832 0.000023733 0.000004737 4 6 0.000065082 0.000003815 -0.000052705 5 6 -0.000076855 -0.000010774 -0.000061128 6 6 -0.000007293 -0.000010774 0.000097929 7 1 -0.000000514 0.000000438 -0.000002670 8 1 0.000001611 0.000000438 0.000002190 9 6 0.000014303 0.000012152 0.000007626 10 1 -0.000006793 -0.000003284 0.000001851 11 1 -0.000006913 -0.000006820 -0.000000040 12 1 0.000000130 -0.000001324 0.000001776 13 6 -0.000047919 -0.000032905 0.000020957 14 1 -0.000001885 -0.000000944 0.000000824 15 1 0.000005574 0.000010854 0.000009019 16 1 -0.000002838 0.000010854 -0.000010216 17 1 -0.000005970 -0.000003284 0.000003731 18 1 -0.000001216 -0.000001324 -0.000001301 19 1 -0.000004664 -0.000006820 0.000005103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097929 RMS 0.000026397 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071158 RMS 0.000013682 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00012 0.00204 0.00206 0.00469 0.00829 Eigenvalues --- 0.01049 0.01104 0.01861 0.03791 0.04804 Eigenvalues --- 0.05729 0.05740 0.05804 0.05845 0.06152 Eigenvalues --- 0.06204 0.09639 0.10426 0.12086 0.12111 Eigenvalues --- 0.12776 0.12815 0.13497 0.14804 0.14928 Eigenvalues --- 0.16535 0.17463 0.17623 0.18907 0.19909 Eigenvalues --- 0.23266 0.23510 0.30622 0.31131 0.32074 Eigenvalues --- 0.32078 0.32104 0.32751 0.33266 0.33294 Eigenvalues --- 0.34023 0.34374 0.34384 0.34907 0.36536 Eigenvalues --- 0.36651 0.37473 0.38839 0.40994 0.43672 Eigenvalues --- 0.51890 Angle between quadratic step and forces= 77.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029261 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.24D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82089 0.00001 0.00000 0.00003 0.00003 2.82092 R2 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R3 2.06007 0.00000 0.00000 0.00001 0.00001 2.06007 R4 2.07043 -0.00001 0.00000 -0.00004 -0.00004 2.07039 R5 2.61653 -0.00004 0.00000 -0.00011 -0.00011 2.61641 R6 2.59734 0.00005 0.00000 0.00014 0.00014 2.59749 R7 2.61653 -0.00004 0.00000 -0.00011 -0.00011 2.61641 R8 2.73866 -0.00005 0.00000 -0.00016 -0.00016 2.73850 R9 2.59734 0.00005 0.00000 0.00014 0.00014 2.59749 R10 2.82089 0.00001 0.00000 0.00003 0.00003 2.82092 R11 2.68542 -0.00007 0.00000 -0.00023 -0.00023 2.68519 R12 2.03903 0.00000 0.00000 0.00001 0.00001 2.03904 R13 2.03903 0.00000 0.00000 0.00001 0.00001 2.03904 R14 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R15 2.07043 -0.00001 0.00000 -0.00004 -0.00004 2.07039 R16 2.06007 0.00000 0.00000 0.00001 0.00001 2.06007 R17 2.06917 0.00000 0.00000 -0.00000 -0.00000 2.06917 R18 2.05804 -0.00000 0.00000 0.00000 0.00000 2.05804 R19 2.05804 -0.00000 0.00000 0.00000 0.00000 2.05804 A1 1.96553 -0.00000 0.00000 -0.00002 -0.00002 1.96551 A2 1.90601 0.00000 0.00000 -0.00003 -0.00003 1.90598 A3 1.96523 -0.00000 0.00000 0.00001 0.00001 1.96524 A4 1.87590 -0.00000 0.00000 -0.00004 -0.00004 1.87586 A5 1.87322 0.00001 0.00000 0.00006 0.00006 1.87328 A6 1.87367 0.00000 0.00000 0.00001 0.00001 1.87368 A7 2.14204 0.00001 0.00000 0.00010 0.00010 2.14214 A8 2.26634 -0.00001 0.00000 -0.00006 -0.00006 2.26628 A9 1.87480 -0.00000 0.00000 -0.00003 -0.00003 1.87477 A10 1.91175 0.00001 0.00000 0.00005 0.00005 1.91181 A11 2.18417 -0.00000 0.00000 -0.00006 -0.00006 2.18411 A12 2.18417 -0.00000 0.00000 -0.00006 -0.00006 2.18411 A13 1.87480 -0.00000 0.00000 -0.00003 -0.00003 1.87477 A14 2.14204 0.00001 0.00000 0.00010 0.00010 2.14214 A15 2.26634 -0.00001 0.00000 -0.00006 -0.00006 2.26628 A16 1.88168 -0.00000 0.00000 0.00001 0.00001 1.88168 A17 2.18567 -0.00000 0.00000 -0.00006 -0.00006 2.18561 A18 2.21581 0.00000 0.00000 0.00005 0.00005 2.21587 A19 1.88168 -0.00000 0.00000 0.00001 0.00001 1.88168 A20 2.18567 -0.00000 0.00000 -0.00006 -0.00006 2.18561 A21 2.21581 0.00000 0.00000 0.00005 0.00005 2.21587 A22 1.96553 -0.00000 0.00000 -0.00002 -0.00002 1.96551 A23 1.96523 -0.00000 0.00000 0.00001 0.00001 1.96524 A24 1.90601 0.00000 0.00000 -0.00003 -0.00003 1.90598 A25 1.87322 0.00001 0.00000 0.00006 0.00006 1.87328 A26 1.87590 -0.00000 0.00000 -0.00004 -0.00004 1.87586 A27 1.87367 0.00000 0.00000 0.00001 0.00001 1.87368 A28 1.95188 -0.00000 0.00000 0.00003 0.00003 1.95191 A29 1.92014 0.00000 0.00000 0.00003 0.00003 1.92017 A30 1.92014 0.00000 0.00000 0.00003 0.00003 1.92017 A31 1.89255 0.00000 0.00000 0.00005 0.00005 1.89260 A32 1.89255 0.00000 0.00000 0.00005 0.00005 1.89260 A33 1.88502 -0.00001 0.00000 -0.00020 -0.00020 1.88482 D1 1.05167 0.00000 0.00000 0.00077 0.00077 1.05244 D2 -2.09256 0.00000 0.00000 0.00078 0.00078 -2.09177 D3 3.13424 -0.00000 0.00000 0.00068 0.00068 3.13493 D4 -0.00999 -0.00000 0.00000 0.00070 0.00070 -0.00929 D5 -1.06936 0.00000 0.00000 0.00068 0.00068 -1.06867 D6 2.06960 0.00000 0.00000 0.00070 0.00070 2.07030 D7 -3.13296 0.00000 0.00000 0.00013 0.00013 -3.13283 D8 -0.07241 -0.00000 0.00000 -0.00068 -0.00068 -0.07309 D9 0.01076 0.00000 0.00000 0.00012 0.00012 0.01088 D10 3.07131 -0.00000 0.00000 -0.00070 -0.00070 3.07061 D11 3.13740 -0.00000 0.00000 -0.00009 -0.00009 3.13731 D12 -0.01064 -0.00000 0.00000 -0.00018 -0.00018 -0.01082 D13 -0.00652 -0.00000 0.00000 -0.00007 -0.00007 -0.00659 D14 3.12862 -0.00000 0.00000 -0.00017 -0.00017 3.12846 D15 -0.01076 -0.00000 0.00000 -0.00012 -0.00012 -0.01088 D16 3.13296 -0.00000 0.00000 -0.00013 -0.00013 3.13283 D17 -3.07131 0.00000 0.00000 0.00070 0.00070 -3.07061 D18 0.07241 0.00000 0.00000 0.00068 0.00068 0.07309 D19 -1.52408 0.00000 0.00000 0.00047 0.00047 -1.52361 D20 0.58019 0.00001 0.00000 0.00057 0.00057 0.58077 D21 2.65484 -0.00000 0.00000 0.00036 0.00036 2.65520 D22 1.52408 -0.00000 0.00000 -0.00047 -0.00047 1.52361 D23 -2.65484 0.00000 0.00000 -0.00036 -0.00036 -2.65520 D24 -0.58019 -0.00001 0.00000 -0.00057 -0.00057 -0.58077 D25 0.00652 0.00000 0.00000 0.00007 0.00007 0.00659 D26 -3.12862 0.00000 0.00000 0.00017 0.00017 -3.12846 D27 -3.13740 0.00000 0.00000 0.00009 0.00009 -3.13731 D28 0.01064 0.00000 0.00000 0.00018 0.00018 0.01082 D29 -1.05167 -0.00000 0.00000 -0.00077 -0.00077 -1.05244 D30 1.06936 -0.00000 0.00000 -0.00068 -0.00068 1.06867 D31 -3.13424 0.00000 0.00000 -0.00068 -0.00068 -3.13493 D32 2.09256 -0.00000 0.00000 -0.00078 -0.00078 2.09177 D33 -2.06960 -0.00000 0.00000 -0.00070 -0.00070 -2.07030 D34 0.00999 0.00000 0.00000 -0.00070 -0.00070 0.00929 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.13500 -0.00000 0.00000 0.00010 0.00010 -3.13490 D37 3.13500 0.00000 0.00000 -0.00010 -0.00010 3.13490 D38 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-4.341991D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3846 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3745 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3846 -DE/DX = 0.0 ! ! R8 R(3,13) 1.4492 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3745 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4928 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4211 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.079 -DE/DX = 0.0 ! ! R13 R(6,7) 1.079 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0956 -DE/DX = 0.0 ! ! R16 R(9,12) 1.0901 -DE/DX = 0.0 ! ! R17 R(13,14) 1.095 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0891 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0891 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.6164 -DE/DX = 0.0 ! ! A2 A(2,1,18) 109.2063 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.5992 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.4813 -DE/DX = 0.0 ! ! A5 A(17,1,19) 107.3275 -DE/DX = 0.0 ! ! A6 A(18,1,19) 107.3536 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.7299 -DE/DX = 0.0 ! ! A8 A(1,2,6) 129.8518 -DE/DX = 0.0 ! ! A9 A(3,2,6) 107.4182 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.5355 -DE/DX = 0.0 ! ! A11 A(2,3,13) 125.1436 -DE/DX = 0.0 ! ! A12 A(4,3,13) 125.1436 -DE/DX = 0.0 ! ! A13 A(3,4,5) 107.4182 -DE/DX = 0.0 ! ! A14 A(3,4,9) 122.7299 -DE/DX = 0.0 ! ! A15 A(5,4,9) 129.8518 -DE/DX = 0.0 ! ! A16 A(4,5,6) 107.8122 -DE/DX = 0.0 ! ! A17 A(4,5,8) 125.2299 -DE/DX = 0.0 ! ! A18 A(6,5,8) 126.9568 -DE/DX = 0.0 ! ! A19 A(2,6,5) 107.8122 -DE/DX = 0.0 ! ! A20 A(2,6,7) 125.2299 -DE/DX = 0.0 ! ! A21 A(5,6,7) 126.9568 -DE/DX = 0.0 ! ! A22 A(4,9,10) 112.6164 -DE/DX = 0.0 ! ! A23 A(4,9,11) 112.5992 -DE/DX = 0.0 ! ! A24 A(4,9,12) 109.2063 -DE/DX = 0.0 ! ! A25 A(10,9,11) 107.3275 -DE/DX = 0.0 ! ! A26 A(10,9,12) 107.4813 -DE/DX = 0.0 ! ! A27 A(11,9,12) 107.3536 -DE/DX = 0.0 ! ! A28 A(3,13,14) 111.8347 -DE/DX = 0.0 ! ! A29 A(3,13,15) 110.0157 -DE/DX = 0.0 ! ! A30 A(3,13,16) 110.0157 -DE/DX = 0.0 ! ! A31 A(14,13,15) 108.4352 -DE/DX = 0.0 ! ! A32 A(14,13,16) 108.4352 -DE/DX = 0.0 ! ! A33 A(15,13,16) 108.0039 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) 60.2564 -DE/DX = 0.0 ! ! D2 D(17,1,2,6) -119.8948 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 179.579 -DE/DX = 0.0 ! ! D4 D(18,1,2,6) -0.5723 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -61.2695 -DE/DX = 0.0 ! ! D6 D(19,1,2,6) 118.5792 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.5052 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) -4.1487 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.6165 -DE/DX = 0.0 ! ! D10 D(6,2,3,13) 175.973 -DE/DX = 0.0 ! ! D11 D(1,2,6,5) 179.7598 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) -0.6097 -DE/DX = 0.0 ! ! D13 D(3,2,6,5) -0.3735 -DE/DX = 0.0 ! ! D14 D(3,2,6,7) 179.257 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.6165 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 179.5052 -DE/DX = 0.0 ! ! D17 D(13,3,4,5) -175.973 -DE/DX = 0.0 ! ! D18 D(13,3,4,9) 4.1487 -DE/DX = 0.0 ! ! D19 D(2,3,13,14) -87.3232 -DE/DX = 0.0 ! ! D20 D(2,3,13,15) 33.2427 -DE/DX = 0.0 ! ! D21 D(2,3,13,16) 152.111 -DE/DX = 0.0 ! ! D22 D(4,3,13,14) 87.3232 -DE/DX = 0.0 ! ! D23 D(4,3,13,15) -152.111 -DE/DX = 0.0 ! ! D24 D(4,3,13,16) -33.2427 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.3735 -DE/DX = 0.0 ! ! D26 D(3,4,5,8) -179.257 -DE/DX = 0.0 ! ! D27 D(9,4,5,6) -179.7598 -DE/DX = 0.0 ! ! D28 D(9,4,5,8) 0.6097 -DE/DX = 0.0 ! ! D29 D(3,4,9,10) -60.2564 -DE/DX = 0.0 ! ! D30 D(3,4,9,11) 61.2695 -DE/DX = 0.0 ! ! D31 D(3,4,9,12) -179.579 -DE/DX = 0.0 ! ! D32 D(5,4,9,10) 119.8948 -DE/DX = 0.0 ! ! D33 D(5,4,9,11) -118.5792 -DE/DX = 0.0 ! ! D34 D(5,4,9,12) 0.5723 -DE/DX = 0.0 ! ! D35 D(4,5,6,2) 0.0 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -179.6223 -DE/DX = 0.0 ! ! D37 D(8,5,6,2) 179.6223 -DE/DX = 0.0 ! ! D38 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.864031D+00 0.219615D+01 0.732556D+01 x 0.784946D+00 0.199513D+01 0.665505D+01 y 0.112082D+00 0.284885D+00 0.950273D+00 z -0.343289D+00 -0.872552D+00 -0.291052D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.911130D+02 0.135015D+02 0.150225D+02 aniso 0.411925D+02 0.610410D+01 0.679173D+01 xx 0.101388D+03 0.150241D+02 0.167166D+02 yx 0.393438D+01 0.583014D+00 0.648691D+00 yy 0.645854D+02 0.957057D+01 0.106487D+02 zx 0.323273D+01 0.479042D+00 0.533006D+00 zy -0.172066D+01 -0.254976D+00 -0.283699D+00 zz 0.107366D+03 0.159100D+02 0.177022D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02163064 -0.07241807 -0.21575626 6 2.58443400 -0.28540111 -1.27429067 7 4.71028764 -0.50972880 0.23455918 6 6.84340447 -0.64897381 -1.27429067 6 6.05544545 -0.53826234 -3.74675026 6 3.37975706 -0.30984862 -3.74675026 1 2.15982168 -0.18785945 -5.37602216 1 7.27840598 -0.62481424 -5.37602216 6 9.44786106 -0.88079388 -0.21575626 1 9.95945958 0.71691282 0.99656166 1 9.70303136 -2.60695980 0.89866294 1 10.80558513 -0.94255535 -1.76386570 6 4.71912732 -0.40617879 2.97124484 1 4.88486548 1.53531436 3.66739160 1 2.97882553 -1.21700958 3.71247467 1 6.29681426 -1.50025412 3.71247467 1 -0.25501940 1.58888546 0.99656166 1 -1.37017770 0.09684491 -1.76386570 1 -0.56568954 -1.73035673 0.89866294 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.864031D+00 0.219615D+01 0.732556D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.864031D+00 0.219615D+01 0.732556D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.911130D+02 0.135015D+02 0.150225D+02 aniso 0.411925D+02 0.610410D+01 0.679173D+01 xx 0.108456D+03 0.160715D+02 0.178820D+02 yx -0.378855D+01 -0.561405D+00 -0.624647D+00 yy 0.643997D+02 0.954304D+01 0.106181D+02 zx 0.342059D-01 0.506879D-02 0.563979D-02 zy 0.400695D+00 0.593769D-01 0.660657D-01 zz 0.100483D+03 0.148901D+02 0.165674D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H11N1\BESSELMAN\04-Ap r-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H11N 1,2,5-trimethyl-1H-pyrrole\\0,1\C,-0.111640626,0 .0240152986,0.039934613\C,-0.0655010654,-0.0536076338,1.529952435\N,1. 1103568422,0.0723701207,2.2501054003\C,0.8408519462,-0.0536076338,3.60 23735775\C,-0.5135087491,-0.246043339,3.7357978053\C,-1.0829229409,-0. 246043339,2.4338039963\H,-2.1249998474,-0.3672154615,2.1815069629\H,-1 .0357121101,-0.3672154615,4.6722174346\C,1.9035652523,0.0240152986,4.6 478028665\H,2.6685048485,-0.7508861178,4.5291881681\H,2.4175492064,0.9 915736347,4.6546624122\H,1.4506789559,-0.1105604682,5.6302429672\C,2.4 325314123,0.20569875,1.6718653511\H,2.889748925,-0.7689325854,1.471905 767\H,2.375699426,0.7581559194,0.7350477631\H,3.0818017795,0.758155919 4,2.3495858376\H,0.4947579649,-0.7508861178,-0.4411919624\H,-1.1404494 375,-0.1105604682,-0.2945006996\H,0.2322590794,0.9915736347,-0.3421119 169\\Version=ES64L-G16RevC.01\State=1-A'\HF=-328.2130591\RMSD=1.274e-0 9\RMSF=2.640e-05\ZeroPoint=0.1648636\Thermal=0.1737379\ETot=-328.03932 12\HTot=-328.038377\GTot=-328.0818348\Dipole=0.7849462,0.1120822,-0.34 32885\DipoleDeriv=0.080583,-0.0127088,0.009427,-0.0099569,0.1836684,0. 0129586,-0.044445,-0.0031099,0.1303327,0.3930216,0.0728113,-0.1360883, 0.0799686,-0.1026289,-0.0516507,0.0573416,-0.0014902,0.01865,-0.761451 3,-0.0746659,0.2624396,-0.1931901,-0.1108821,0.0844898,0.2624396,0.032 6544,-0.2761455,0.2304452,0.0505247,-0.0929773,0.0922137,-0.1026289,-0 .0236516,-0.2864072,-0.0524496,0.1812265,-0.1921064,0.020834,0.0237856 ,0.0079429,-0.2458982,-0.0039525,0.0578492,0.0052798,-0.0323437,-0.146 6683,0.0102672,0.0998615,0.0082945,-0.2458982,-0.0031487,0.0657978,-0. 0188817,-0.0777818,-0.0706498,-0.0285912,-0.0518464,-0.0260829,0.16749 91,0.0030924,-0.0675536,-0.0017232,0.0531819,0.0556267,-0.0181449,0.04 92023,-0.0199779,0.1674991,0.0170519,0.0649095,0.0221627,-0.0730947,0. 1248592,-0.0063444,-0.0035071,-0.0162744,0.1836684,-0.0014866,0.050364 9,0.0114426,0.0860565,-0.1063031,0.0779401,-0.0840203,0.1257511,-0.035 3821,0.0023551,-0.0137456,-0.0466402,0.0134216,-0.0512981,-0.0736448,- 0.089548,-0.1274408,-0.0947872,-0.0345378,-0.0430201,0.0268327,0.01687 65,0.0251831,-0.0141534,0.102752,-0.0090563,0.0778391,0.0284214,0.0171 169,0.0137974,-0.0881002,0.557965,-0.0239987,-0.1853307,0.0190737,0.25 68822,-0.0083417,-0.1853307,0.0104956,0.2152497,-0.0940847,0.0196513,0 .0705534,0.129206,-0.0991311,-0.056507,0.0705534,-0.0085943,0.0363833, 0.0328946,0.035365,-0.0179609,0.0016528,0.0262554,0.0799631,0.0630212, 0.0774549,-0.0623018,-0.0408882,-0.032862,-0.0051988,-0.0575904,0.0262 554,-0.0554994,-0.0861809,-0.0785496,0.0114811,0.0069753,0.0871577,0.0 909922,0.0836414,-0.0353821,-0.0939309,0.0207174,-0.0255637,-0.0998569 ,-0.0956404,-0.0197393,-0.094597,-0.0270164,0.0778391,-0.0126453,-0.00 89619,0.0010252,0.0327232,0.0515367,-0.0696981,0.0520615,-0.0611586,-0 .0947872,0.1170199,0.0055336,0.035857,-0.0859584\Polar=101.3877341,3.9 343752,64.5854174,3.2327341,-1.7206603,107.3657366\Quadrupole=1.250181 ,-2.9746178,1.7244368,0.5708724,0.2564641,-0.2496655\PG=CS [SG(C1H1N1) ,X(C6H10)]\NImag=0\\0.56827624,0.00568208,0.52328552,0.00206827,0.0030 9929,0.48613309,-0.08913977,-0.00332765,-0.00038866,0.58899182,-0.0042 6291,-0.06229498,0.00919971,0.06219593,0.16078650,0.00348030,0.0091668 1,-0.22373318,-0.06140881,-0.04285061,0.75637684,0.00009155,0.00063824 ,-0.00601387,-0.21402081,-0.01707390,-0.06618757,0.72840367,0.00268888 ,-0.00186422,0.00029799,-0.01271164,-0.05973388,-0.00420644,0.06606208 ,0.12889647,-0.03740055,-0.00481279,-0.01626505,-0.06340733,-0.0045124 8,-0.15920662,-0.05121511,-0.02889160,0.63369621,-0.00787369,-0.001058 63,-0.00169473,-0.01336858,-0.00353307,-0.01458755,-0.11987082,-0.0055 4120,0.02086395,0.74045211,-0.00156392,0.00091069,-0.00045294,-0.00222 508,0.01574771,0.00275453,-0.00827796,-0.05973388,0.01559987,0.0736867 3,0.16078650,0.00321856,0.00058638,0.00169706,-0.04482259,-0.00023626, -0.06829948,0.02364420,0.01218914,-0.25335661,0.07863209,-0.01657633,0 .60491655,-0.00152905,-0.00126210,0.00344555,0.02275110,0.00232556,-0. 00669508,-0.04823728,-0.01676035,0.06197496,-0.35853744,-0.04017330,0. 01941863,0.66158549,-0.00122463,0.00550331,0.00059757,-0.00151031,0.01 125389,0.00363009,-0.00988320,0.01182806,0.01211886,-0.04186960,-0.070 15987,0.00477336,0.08157568,0.12514071,0.00353684,0.00052148,0.0005049 3,0.04375786,0.01115309,-0.06275664,0.02159553,0.00359139,-0.03723370, 0.03823483,0.00763175,-0.10485560,-0.12477787,-0.05230447,0.73121375,0 .00923185,0.00062256,-0.00107809,-0.25051230,-0.03287664,0.13811539,-0 .08396228,-0.01401532,-0.01143598,-0.04182195,-0.00661030,-0.01594669, -0.13473940,-0.00574333,-0.07540980,0.82351857,-0.00009724,0.00277276, 0.00097301,-0.03192947,-0.07015987,0.02750194,-0.01560777,0.01182806,- 0.00097064,-0.00369070,0.01125389,-0.00135548,-0.00684736,-0.05734425, 0.00149100,0.09378480,0.12514071,0.01808291,0.00403333,-0.01854731,0.1 1929919,0.02431592,-0.21288074,0.02894346,0.00986805,-0.00150870,-0.06 639962,-0.00927920,0.00181641,-0.04946086,0.00401541,-0.25019540,0.024 94622,-0.02438771,0.56928067,0.00015242,0.00056204,-0.00069767,-0.0122 7987,-0.00094937,-0.01004618,-0.00235853,-0.00079285,0.00279333,0.0001 7317,-0.00028980,-0.00093491,-0.00297516,-0.00022638,0.00166260,-0.327 91222,-0.03624627,-0.06360743,0.34496709,0.00058856,-0.00384880,-0.000 30815,-0.00288483,-0.00066923,-0.00193289,-0.00101761,0.00374529,0.001 02095,-0.00011514,0.00288119,0.00018329,0.00111390,-0.00165822,-0.0001 8513,-0.03580078,-0.02756844,-0.00527278,0.03835084,0.02474913,-0.0000 8309,-0.00030101,0.00121584,0.01821799,0.00175775,0.00998845,0.0040706 5,0.00090859,-0.00304209,-0.00160412,0.00028234,-0.00604405,-0.0250066 7,-0.00354697,0.00362597,-0.06656265,-0.00563623,-0.07380806,0.0709824 5,0.00647835,0.06611066,0.00086650,-0.00005507,-0.00030726,-0.00191300 ,-0.00040405,-0.00353301,-0.00614852,-0.00120538,0.00056641,-0.0043480 8,-0.00193513,0.02555176,-0.12603543,-0.02046870,0.12009358,0.01221987 ,0.00245066,-0.01095727,0.00004093,0.00019687,0.00108365,0.12386665,-0 .00018223,0.00138831,0.00009837,-0.00021275,0.00288119,-0.00003989,-0. 00144047,0.00374529,0.00005407,-0.00053925,-0.00066923,0.00343038,-0.0 2043313,-0.02756844,0.02986613,0.00089214,-0.00165822,-0.00069220,0.00 027742,-0.00176176,-0.00001163,0.02127914,0.02474913,0.00098828,0.0002 3102,-0.00010353,-0.00286379,0.00002111,-0.00395788,-0.00071091,-0.000 03469,0.00074790,-0.00271241,-0.00049625,0.00205666,0.12304881,0.03043 997,-0.27568485,0.01571199,0.00257420,-0.01156907,-0.00044397,-0.00019 580,0.00063238,-0.13344806,-0.03255694,0.28721109,0.00088960,-0.000125 81,0.00056542,-0.00347354,-0.00072915,0.00237367,0.01291415,0.00160664 ,0.00584197,-0.16324210,-0.00964886,-0.06890402,-0.01422065,-0.0007804 5,-0.02276238,-0.00391300,-0.00127015,0.00124135,0.00000408,-0.0001959 4,-0.00110466,0.00111490,0.00062582,0.00019225,0.52192976,0.00004220,0 .00187776,0.00021036,-0.00114923,0.00091069,0.00037921,0.00396706,-0.0 0186422,0.00279871,-0.00898977,-0.06229498,-0.00377991,-0.00253880,0.0 0277276,-0.00319529,-0.00123972,0.00550331,0.00057266,-0.00020701,0.00 138831,-0.00011639,0.00060257,-0.00384880,-0.00020832,0.00158185,0.523 28552,-0.00169964,-0.00017379,-0.00015910,0.00728696,0.00145579,-0.002 70309,-0.02554471,-0.00217659,-0.02908766,-0.06503506,-0.00311553,-0.1 4963085,-0.00360138,-0.00058917,0.00490518,0.00133263,0.00049349,0.002 88888,0.00019087,0.00006702,0.00075889,0.00080684,-0.00022295,0.000253 35,-0.04078391,-0.00627610,0.53247957,0.00020953,0.00001300,0.00005648 ,-0.00202312,-0.00023197,-0.00050620,0.00128053,-0.00046002,0.00212620 ,-0.02120250,0.01315789,0.00052159,0.00108306,0.00124040,-0.00214484,- 0.00011844,-0.00105999,-0.00138208,-0.00004056,-0.00026463,-0.00029426 ,0.00005697,0.00064966,0.00013110,-0.16303650,0.12394116,0.02280631,0. 18197022,-0.00004975,-0.00004667,-0.00003435,0.00085521,-0.00022914,0. 00032463,0.00005155,0.00060413,-0.00034930,-0.00215124,0.00532664,0.00 292948,-0.00122094,-0.00026868,-0.00060240,-0.00031196,-0.00042501,0.0 0053328,-0.00002815,0.00002234,-0.00000750,-0.00002688,0.00016690,-0.0 0001500,0.12299414,-0.17383717,-0.02296556,-0.13634188,0.18757992,0.00 017564,-0.00037053,0.00022348,-0.00264573,-0.00055859,-0.00045737,0.00 151027,0.00025401,0.00207841,-0.01902624,0.01704281,0.00286122,0.00089 749,0.00053970,-0.00073121,-0.00014938,-0.00030690,-0.00162468,0.00001 389,-0.00027566,-0.00019769,-0.00013428,0.00000451,0.00010687,0.020849 56,-0.02154235,-0.05098264,-0.02035617,0.02522968,0.05258960,0.0001771 2,0.00007182,0.00007272,-0.00179848,-0.00033441,-0.00044881,0.00083490 ,0.00062224,0.00224585,-0.01650354,-0.01972812,-0.00140906,0.00103981, -0.00056983,-0.00228406,-0.00052217,0.00115904,-0.00116047,-0.00011807 ,0.00027752,-0.00025785,0.00020203,-0.00066489,0.00005016,-0.09603577, -0.10173572,0.00205925,0.01090186,0.01982344,-0.00053899,0.10782948,0. 00009997,-0.00007080,0.00004459,-0.00090118,-0.00054714,-0.00043212,-0 .00032898,0.00078725,0.00074671,-0.00263214,0.00354988,-0.00262580,0.0 0156539,-0.00013650,0.00004407,0.00029353,-0.00002852,-0.00074677,-0.0 0000553,0.00007525,-0.00004696,0.00006722,0.00000164,0.00003394,-0.100 50557,-0.24330736,0.00322293,-0.01000987,-0.02221225,0.00113116,0.1131 8819,0.26487049,0.00010938,0.00042743,0.00023901,-0.00281895,-0.000158 76,-0.00056110,0.00165907,0.00015794,0.00194171,-0.01313652,-0.0212139 7,-0.00015051,0.00104042,-0.00009783,-0.00062299,-0.00006615,0.0004689 1,-0.00156113,-0.00005308,0.00025855,-0.00016510,-0.00010068,-0.000071 12,0.00010579,0.00043232,0.00092992,-0.04676454,-0.00186132,-0.0046389 2,-0.00055631,0.00221489,-0.00214126,0.04822931,-0.00036684,-0.0000782 3,-0.00003735,0.00057571,0.00010265,-0.00110187,-0.00401412,-0.0004407 4,-0.00353613,0.01156446,0.00350383,-0.02287076,0.00070220,0.00007462, 0.00002463,0.00018704,0.00008400,-0.00003293,0.00002054,0.00000931,0.0 0008355,-0.00015982,-0.00009036,0.00020529,-0.09431161,-0.01429282,0.1 0370101,-0.00946704,-0.00389803,0.01918690,-0.00671527,-0.00088666,0.0 1236657,0.10243639,-0.00002804,0.00006863,-0.00000579,0.00004024,0.000 35613,-0.00009446,-0.00069488,0.00089808,-0.00028470,0.00096269,-0.001 51671,-0.00195917,0.00006514,-0.00013414,-0.00015854,0.00007101,-0.000 28937,0.00001801,0.00000766,-0.00003584,0.00000140,-0.00000938,0.00032 511,0.00003344,-0.01394784,-0.04914452,0.03026370,0.00932637,0.0033139 0,-0.02183528,-0.01199030,-0.00308264,0.02657680,0.01597805,0.04930136 ,-0.00049969,-0.00007146,-0.00000491,0.00102023,0.00023361,-0.00060491 ,-0.00417732,-0.00048850,-0.00148273,0.01170486,0.00313968,-0.02255567 ,0.00107099,-0.00004324,0.00206097,-0.00022712,-0.00005724,-0.00034196 ,-0.00000449,-0.00000514,0.00009553,-0.00079305,-0.00006305,0.00024783 ,0.09955641,0.02963642,-0.26101517,0.00153217,-0.00038026,-0.00264039, -0.00017622,0.00077421,0.00088030,-0.10842497,-0.03261527,0.28497328,0 .00007717,0.00018714,0.00008799,-0.02850760,-0.00267657,0.00945039,-0. 20560230,-0.01126832,0.04044659,-0.00423872,-0.00040811,0.01425036,0.0 0458244,0.00009784,-0.00130231,-0.00059781,0.00007553,-0.00548330,0.00 012298,-0.00024648,0.00060562,0.00077398,-0.00021286,-0.00034245,0.000 81087,0.00030805,-0.00089827,-0.00015498,0.00064917,-0.00040290,0.0001 4786,-0.00061482,-0.00084157,-0.00100875,-0.00007779,-0.00059292,0.499 34735,-0.00052308,-0.00147906,-0.00063049,-0.00618088,-0.00682239,0.00 052098,-0.01090502,-0.05477906,0.00476920,-0.00457863,-0.00682239,0.00 418459,0.00259085,0.00207559,0.00184290,0.00040575,0.00207558,-0.00315 343,-0.00042801,0.00216723,0.00024873,-0.00047320,0.00216723,0.0001454 0,0.00010782,-0.00147906,0.00081209,0.00010100,0.00065138,0.00050203,- 0.00017441,-0.00056469,-0.00062264,-0.00048562,-0.00013513,0.00001879, -0.00183309,0.55522905,-0.00157665,-0.00024652,0.00006167,-0.00818877, -0.00191895,0.01767510,0.04044659,0.00492809,-0.13080808,0.03188951,0. 00326800,-0.00659378,-0.00069362,-0.00001241,-0.00687181,-0.00609199,- 0.00006341,-0.00169157,-0.00094438,0.00006200,0.00101731,0.00120755,0. 00013889,0.00036631,0.00076636,0.00002995,-0.00067202,-0.00014290,-0.0 0011116,0.00030046,0.00002242,0.00029624,-0.00027454,0.00034924,0.0000 7100,0.00048519,0.04677043,0.00080169,0.58583567,-0.00004748,0.0004713 4,0.00027665,0.00329429,0.00240382,0.00245492,-0.02692744,0.02323938,0 .01248859,0.00091741,0.00215044,-0.00453805,-0.00299250,-0.00061527,-0 .00063103,-0.00142283,-0.00083833,0.00262763,-0.00005339,-0.00048401,0 .00006314,-0.00006776,-0.00042071,-0.00001246,0.00007927,0.00016772,0. 00013152,0.00014121,0.00000634,0.00020839,0.00016254,0.00006478,0.0002 9317,0.00007503,0.00004654,0.00002026,-0.08139220,0.08438568,0.0133687 9,0.09962813,0.00002467,-0.00012944,0.00005592,-0.00112134,0.00040779, -0.00060848,0.00134318,0.01287861,-0.00058743,-0.00031449,0.00040779,0 .00123642,0.00070176,-0.00029341,0.00025320,0.00029051,-0.00029341,-0. 00068716,0.00002671,-0.00005447,-0.00001709,0.00003068,-0.00005447,-0. 00000801,-0.00002431,-0.00012944,-0.00005607,-0.00002833,0.00005841,-0 .00024514,0.00004650,-0.00000558,0.00011767,-0.00003887,0.00008860,-0. 00003099,0.08567305,-0.25644858,-0.03746827,-0.09684903,0.27279526,0.0 0001432,0.00020737,0.00045667,-0.00234038,-0.00070620,-0.00100866,0.01 248859,-0.01016351,-0.00383342,0.00025725,-0.00128556,0.00136822,0.001 17630,0.00057288,0.00042323,0.00082029,0.00006284,-0.00114644,0.000000 83,0.00012546,-0.00002090,0.00004986,0.00027020,-0.00000653,0.00039385 ,-0.00048686,0.00032991,-0.00029515,0.00022733,-0.00031878,-0.00010879 ,0.00000241,0.00018168,-0.00011004,0.00018692,-0.00000575,0.01336879,- 0.03690525,-0.05667052,-0.02318949,0.04235597,0.05674590,-0.00051421,- 0.00107789,0.00002912,0.00192460,-0.00001975,0.00040344,-0.00284990,-0 .01637834,0.03727602,-0.00403711,-0.00218591,-0.00290148,-0.00115607,0 .00003738,0.00144447,-0.00009916,-0.00016804,0.00097623,-0.00002581,0. 00012836,-0.00004986,-0.00051423,0.00032187,-0.00001818,-0.00014665,-0 .00002368,-0.00058896,0.00019639,-0.00026396,0.00014767,0.00005511,0.0 0023475,0.00006656,0.00024498,-0.00000837,0.00004151,-0.05073138,0.013 89507,-0.02433979,-0.00035567,0.00478132,-0.01068965,0.05932076,0.0004 8185,0.00042777,0.00012725,0.00078727,0.00086029,0.00110037,-0.0028980 1,0.00023727,0.00166710,0.00049352,-0.00010738,-0.00179631,-0.00047066 ,0.00002506,-0.00009181,-0.00031455,-0.00029294,0.00026873,-0.00002664 ,-0.00000385,0.00001927,-0.00003840,0.00007821,-0.00002568,0.00006632, -0.00021175,-0.00027977,-0.00003867,-0.00008203,-0.00009379,0.00002937 ,0.00020168,0.00003555,0.00008229,0.00008824,0.00001087,0.00978433,-0. 11789364,0.11693931,0.00328608,-0.01468456,0.02590366,-0.01128742,0.12 159529,-0.00099507,-0.00038507,0.00014032,-0.00147815,-0.00070909,-0.0 0065828,0.00429477,0.00462131,-0.01498057,0.00125422,0.00153600,0.0023 1076,0.00047202,0.00005080,-0.00079066,0.00011506,0.00009192,-0.000231 77,0.00007487,-0.00004364,0.00004036,0.00023924,-0.00013894,0.00002948 ,0.00017456,-0.00000991,-0.00006704,-0.00000383,-0.00011308,0.00003924 ,-0.00000422,0.00015744,0.00004496,0.00006472,0.00004562,-0.00004831,- 0.01529725,0.11580978,-0.24227607,-0.00062276,-0.00287332,0.00629325,0 .01407482,-0.12822021,0.26530923,0.00010283,-0.00000880,0.00040523,0.0 0020622,-0.00261178,0.00517762,-0.03011142,-0.01451219,-0.02091135,0.0 0106784,0.00050724,-0.00227032,-0.00071463,-0.00018158,-0.00045400,-0. 00191438,-0.00001192,-0.00022912,-0.00033130,0.00032053,0.00040838,-0. 00000261,0.00011919,0.00009632,0.00032015,-0.00044903,-0.00022362,0.00 022604,-0.00009964,0.00016644,0.00036094,0.00039724,0.00061618,0.00024 141,0.00026132,-0.00007971,-0.13423810,-0.07559949,-0.09250795,0.00886 773,0.00535569,0.00790524,-0.00051360,0.00012274,-0.00156211,0.1563404 2,0.00025044,-0.00021175,0.00014124,0.00165398,-0.00010738,0.00085712, -0.00319147,0.00023727,0.00099608,-0.00027347,0.00086029,-0.00132507,- 0.00041086,-0.00029294,0.00004852,-0.00025211,0.00002506,0.00040790,-0 .00000722,0.00007821,0.00004563,-0.00003224,-0.00000385,0.00000648,0.0 0023369,0.00042777,-0.00044018,0.00004003,-0.00067456,0.00043714,-0.00 008453,0.00035933,0.00000444,0.00036460,-0.00009037,-0.00006470,-0.079 21955,-0.11789364,-0.08657249,-0.01678873,-0.01468456,-0.01999840,0.01 115106,0.01016792,0.01014316,0.08648206,0.12159529,-0.00035829,0.00002 411,-0.00031652,0.00102193,0.00056222,-0.00193258,0.01206989,0.0088883 6,0.01228095,-0.00038873,0.00049589,0.00019849,0.00040717,0.00006098,0 .00038370,0.00074333,-0.00006193,-0.00003235,0.00015096,-0.00014201,-0 .00015344,-0.00002840,-0.00006462,0.00001715,0.00080057,0.00105285,-0. 00069404,0.00014403,-0.00017287,-0.00049670,0.00001083,-0.00025743,-0. 00072912,0.00022699,-0.00022903,0.00004029,-0.10155049,-0.08882397,-0. 15876936,-0.00216165,-0.00156000,-0.00293014,-0.01474996,-0.01507364,- 0.01559581,0.10377966,0.09533457,0.16828957,-0.12438770,0.09995920,0.0 5658443,0.00099457,-0.00358088,0.00149728,-0.00010199,-0.00049881,0.00 023199,0.00039213,0.00025266,-0.00041258,-0.00016709,-0.00049427,-0.00 019436,0.00072672,0.00044582,0.00056802,0.00008545,0.00043773,-0.00010 794,0.00001448,0.00002275,0.00006479,0.00010134,0.00028089,0.00007561, -0.00000030,-0.00002244,-0.00001397,-0.00000244,-0.00006059,0.00011039 ,0.00000447,-0.00000417,0.00002358,0.00036262,-0.00030005,0.00007567,- 0.00006353,0.00016076,0.00001908,-0.00031836,-0.00029379,-0.00033691,0 .00003997,0.00004262,0.00000304,0.13251305,0.10036127,-0.17383717,-0.0 7471673,-0.00361140,0.00532664,-0.00040924,0.00029147,0.00060413,0.000 19929,0.00034223,-0.00022914,-0.00084832,-0.00060334,-0.00042501,-0.00 013298,-0.00038657,-0.00026868,0.00130543,-0.00000724,0.00016690,0.000 02992,-0.00001361,0.00002234,0.00002576,-0.00000855,-0.00004667,0.0000 5985,-0.00006412,0.00006112,-0.00002871,-0.00001629,-0.00000404,-0.000 08074,-0.00001825,-0.00000520,0.00000108,0.00052233,0.00065138,-0.0004 0119,-0.00016261,0.00005841,-0.00015899,0.00005929,-0.00067456,0.00019 052,-0.00009617,-0.00008203,0.00027058,-0.11108528,0.18757992,0.058541 18,-0.07637828,-0.08963145,0.02104510,-0.02123123,-0.01933585,0.000847 92,0.00016533,0.00346092,0.00172696,0.00054954,-0.00287263,-0.00142706 ,0.00098664,-0.00157603,-0.00247431,-0.00127715,-0.00037487,0.00015744 ,-0.00048007,0.00007838,-0.00024337,0.00038144,-0.00025274,-0.00004355 ,0.00024200,0.00033166,-0.00018716,0.00006657,-0.00018627,-0.00013351, -0.00010323,-0.00006284,0.00001207,0.00000253,0.00003122,0.00033568,-0 .00041498,-0.00021714,-0.00048445,0.00018722,-0.00011404,-0.00035933,- 0.00032616,0.00004770,-0.00014846,0.00009206,0.00019566,-0.06608450,0. 08298016,0.10204677,-0.28550116,-0.03146355,-0.07721835,-0.00126436,0. 00007341,-0.00015673,0.00119549,0.00005947,0.00063951,-0.00002008,-0.0 0010184,0.00046936,0.00003148,0.00009906,-0.00037096,0.00088860,0.0000 8241,0.00124334,0.00035293,-0.00001505,-0.00031896,0.00002157,0.000010 09,-0.00000355,0.00009598,-0.00000064,-0.00007176,0.00000112,-0.000013 18,0.00002048,-0.00000444,0.00001296,0.00001949,-0.00001095,0.00000374 ,-0.00002010,-0.00008188,-0.00034348,0.00026407,0.00007623,-0.00000363 ,0.00002137,0.00005957,0.00029503,-0.00024784,0.00003391,0.00004789,-0 .00015365,-0.01611448,-0.00236712,-0.00461409,0.30893735,-0.03168993,- 0.04914452,-0.01030446,0.00209206,-0.00151671,0.00062320,-0.00026270,0 .00089808,0.00070348,0.00009668,0.00035613,0.00003458,0.00003498,-0.00 028937,-0.00006437,0.00016063,-0.00013414,0.00005980,-0.00003092,0.000 32511,-0.00001581,0.00000417,-0.00003584,-0.00000657,-0.00001478,0.000 06863,0.00002452,-0.00000469,-0.00000520,0.00000134,0.00000402,0.00000 427,0.00000644,0.00000980,-0.00001041,0.00000396,-0.00010494,-0.000135 13,0.00000892,-0.00010565,0.00008860,-0.00016107,0.00034557,-0.0000903 7,-0.00003639,-0.00003918,0.00008824,-0.00002483,0.02236396,0.00331390 ,0.00797582,0.03479484,0.04930136,-0.07307375,-0.00962532,-0.06982561, -0.03473234,-0.00470415,-0.00972686,0.00128071,0.00065525,-0.00669234, -0.00165275,-0.00023397,-0.00000912,-0.00017677,-0.00002282,-0.0001864 0,0.00019697,-0.00002543,0.00187457,0.00067938,0.00010915,-0.00026492, 0.00008449,-0.00000334,0.00009451,0.00039057,0.00010596,-0.00046772,0. 00000898,0.00001266,0.00003457,0.00001353,-0.00001584,0.00003832,-0.00 012655,-0.00000988,-0.00014654,0.00120623,0.00034381,-0.00044168,-0.00 010893,0.00004958,-0.00000695,0.00005886,-0.00022378,0.00022213,-0.000 13044,-0.00006780,0.00016276,0.01304064,0.00312026,0.00400705,0.082506 80,0.01041025,0.07847232,-0.07071491,-0.06974970,0.02384411,-0.0004368 9,0.00218309,0.00171879,-0.00051488,0.00030646,0.00041105,0.00049749,- 0.00011046,-0.00069609,-0.00047086,0.00044256,-0.00001871,0.00076328,- 0.00031502,0.00078474,0.00017533,-0.00039916,-0.00012537,0.00001156,-0 .00000143,0.00006678,0.00011972,-0.00026509,0.00005630,-0.00002347,0.0 0004822,0.00009094,-0.00001148,0.00002132,-0.00005016,0.00000215,-0.00 000200,0.00002558,0.00032846,0.00033877,-0.00067459,0.00008095,-0.0000 5483,0.00021773,-0.00053928,-0.00006064,-0.00021616,0.00001856,-0.0000 0617,0.00003277,0.00592108,0.01686395,-0.00646658,-0.00869688,-0.02765 390,0.01053437,0.07349007,-0.07059820,-0.24330736,0.07160762,0.0001410 5,0.00354988,0.00371525,-0.00077161,0.00078725,-0.00026538,-0.00029452 ,-0.00054714,0.00095505,0.00074758,-0.00002852,0.00029144,0.00103036,- 0.00013650,-0.00117929,0.00002072,0.00000164,-0.00007240,0.00003073,0. 00007525,0.00003594,0.00003513,-0.00007080,-0.00010367,0.00003466,-0.0 0000404,0.00011457,0.00007636,0.00010973,0.00004157,0.00002043,0.00000 427,0.00000124,-0.00063491,-0.00056469,0.00025031,0.00004221,-0.000005 58,-0.00004920,0.00045869,0.00035933,-0.00011690,0.00004377,0.00020168 ,-0.00027924,-0.00762610,-0.02221225,0.00658176,-0.00117040,-0.0030826 4,0.00012542,0.07841404,0.26487049,0.02547104,0.07406754,-0.07208540,0 .01344624,0.02888711,-0.01621716,0.00099784,-0.00056410,0.00329149,0.0 0167405,0.00035332,-0.00285706,-0.00111303,-0.00116936,-0.00161244,-0. 00253974,0.00048481,-0.00034647,0.00002547,0.00053648,0.00013249,-0.00 013799,-0.00037930,-0.00029473,0.00001964,-0.00034291,0.00029641,-0.00 015296,0.00006677,-0.00004180,-0.00016767,-0.00008429,-0.00021288,0.00 001962,-0.00000733,0.00003173,0.00018940,0.00055076,-0.00045514,-0.000 18423,-0.00011403,0.00026326,-0.00082151,0.00005905,0.00017110,-0.0000 3801,-0.00004570,0.00008151,-0.00514425,-0.01140595,0.00442448,-0.0020 0843,-0.00923880,0.00286191,-0.02953549,-0.08165409,0.08256872\\-0.000 00411,-0.00001215,0.00001568,-0.00008288,-0.00000382,0.00001201,0.0000 1083,-0.00002373,-0.00000474,-0.00006508,-0.00000382,0.00005270,0.0000 7686,0.00001077,0.00006113,0.00000729,0.00001077,-0.00009793,0.0000005 1,-0.00000044,0.00000267,-0.00000161,-0.00000044,-0.00000219,-0.000014 30,-0.00001215,-0.00000763,0.00000679,0.00000328,-0.00000185,0.0000069 1,0.00000682,0.00000004,-0.00000013,0.00000132,-0.00000178,0.00004792, 0.00003291,-0.00002096,0.00000188,0.00000094,-0.00000082,-0.00000557,- 0.00001085,-0.00000902,0.00000284,-0.00001085,0.00001022,0.00000597,0. 00000328,-0.00000373,0.00000122,0.00000132,0.00000130,0.00000466,0.000 00682,-0.00000510\\\@ The archive entry for this job was punched. MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 26 minutes 11.0 seconds. Elapsed time: 0 days 0 hours 26 minutes 15.0 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 4 08:55:49 2024.