Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324168/Gau-4244.inp" -scrdir="/scratch/webmo-13362/324168/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4245. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Jan-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ---------- 3-Hexanone ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 5 B10 4 A9 3 D8 0 H 4 B11 3 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 O 3 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 2 B15 1 A14 3 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 1.53004 B2 1.50706 B3 1.50703 B4 1.53004 B5 1.52997 B6 1.09001 B7 1.09001 B8 1.09001 B9 1.09001 B10 1.09001 B11 1.09 B12 1.09 B13 1.20763 B14 1.08999 B15 1.08999 B16 1.09005 B17 1.09005 B18 1.08994 A1 109.46923 A2 119.99666 A3 109.46823 A4 109.46828 A5 109.47357 A6 109.47357 A7 109.46996 A8 109.46964 A9 109.46964 A10 109.46875 A11 109.46875 A12 119.99924 A13 109.46894 A14 109.46894 A15 109.47115 A16 109.47115 A17 109.46954 D1 180. D2 180. D3 180. D4 -60.0023 D5 60.0023 D6 180. D7 -59.99989 D8 59.99989 D9 -60.00023 D10 60.00023 D11 0. D12 119.99828 D13 -119.99828 D14 -59.99782 D15 59.99782 D16 180. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.53 estimate D2E/DX2 ! ! R2 R(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.0899 estimate D2E/DX2 ! ! R5 R(2,3) 1.5071 estimate D2E/DX2 ! ! R6 R(2,15) 1.09 estimate D2E/DX2 ! ! R7 R(2,16) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.507 estimate D2E/DX2 ! ! R9 R(3,14) 1.2076 estimate D2E/DX2 ! ! R10 R(4,5) 1.53 estimate D2E/DX2 ! ! R11 R(4,12) 1.09 estimate D2E/DX2 ! ! R12 R(4,13) 1.09 estimate D2E/DX2 ! ! R13 R(5,6) 1.53 estimate D2E/DX2 ! ! R14 R(5,10) 1.09 estimate D2E/DX2 ! ! R15 R(5,11) 1.09 estimate D2E/DX2 ! ! R16 R(6,7) 1.09 estimate D2E/DX2 ! ! R17 R(6,8) 1.09 estimate D2E/DX2 ! ! R18 R(6,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4695 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4677 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4738 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4738 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4692 estimate D2E/DX2 ! ! A8 A(1,2,15) 109.4689 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.4689 estimate D2E/DX2 ! ! A10 A(3,2,15) 109.472 estimate D2E/DX2 ! ! A11 A(3,2,16) 109.472 estimate D2E/DX2 ! ! A12 A(15,2,16) 109.4763 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9967 estimate D2E/DX2 ! ! A14 A(2,3,14) 119.9992 estimate D2E/DX2 ! ! A15 A(4,3,14) 120.0041 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.4682 estimate D2E/DX2 ! ! A17 A(3,4,12) 109.4687 estimate D2E/DX2 ! ! A18 A(3,4,13) 109.4687 estimate D2E/DX2 ! ! A19 A(5,4,12) 109.4738 estimate D2E/DX2 ! ! A20 A(5,4,13) 109.4738 estimate D2E/DX2 ! ! A21 A(12,4,13) 109.4741 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.4683 estimate D2E/DX2 ! ! A23 A(4,5,10) 109.4696 estimate D2E/DX2 ! ! A24 A(4,5,11) 109.4696 estimate D2E/DX2 ! ! A25 A(6,5,10) 109.4736 estimate D2E/DX2 ! ! A26 A(6,5,11) 109.4736 estimate D2E/DX2 ! ! A27 A(10,5,11) 109.4726 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.4736 estimate D2E/DX2 ! ! A29 A(5,6,8) 109.4736 estimate D2E/DX2 ! ! A30 A(5,6,9) 109.47 estimate D2E/DX2 ! ! A31 A(7,6,8) 109.4726 estimate D2E/DX2 ! ! A32 A(7,6,9) 109.4688 estimate D2E/DX2 ! ! A33 A(8,6,9) 109.4688 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -59.9978 estimate D2E/DX2 ! ! D2 D(17,1,2,15) 60.0005 estimate D2E/DX2 ! ! D3 D(17,1,2,16) -179.9961 estimate D2E/DX2 ! ! D4 D(18,1,2,3) 59.9978 estimate D2E/DX2 ! ! D5 D(18,1,2,15) 179.9961 estimate D2E/DX2 ! ! D6 D(18,1,2,16) -60.0005 estimate D2E/DX2 ! ! D7 D(19,1,2,3) 180.0 estimate D2E/DX2 ! ! D8 D(19,1,2,15) -60.0017 estimate D2E/DX2 ! ! D9 D(19,1,2,16) 60.0017 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,14) 0.0 estimate D2E/DX2 ! ! D12 D(15,2,3,4) 60.0036 estimate D2E/DX2 ! ! D13 D(15,2,3,14) -119.9964 estimate D2E/DX2 ! ! D14 D(16,2,3,4) -60.0036 estimate D2E/DX2 ! ! D15 D(16,2,3,14) 119.9964 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D17 D(2,3,4,12) -60.0002 estimate D2E/DX2 ! ! D18 D(2,3,4,13) 60.0002 estimate D2E/DX2 ! ! D19 D(14,3,4,5) 0.0 estimate D2E/DX2 ! ! D20 D(14,3,4,12) 119.9998 estimate D2E/DX2 ! ! D21 D(14,3,4,13) -119.9998 estimate D2E/DX2 ! ! D22 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D23 D(3,4,5,10) -59.9999 estimate D2E/DX2 ! ! D24 D(3,4,5,11) 59.9999 estimate D2E/DX2 ! ! D25 D(12,4,5,6) 60.0033 estimate D2E/DX2 ! ! D26 D(12,4,5,10) -179.9966 estimate D2E/DX2 ! ! D27 D(12,4,5,11) -59.9968 estimate D2E/DX2 ! ! D28 D(13,4,5,6) -60.0033 estimate D2E/DX2 ! ! D29 D(13,4,5,10) 59.9968 estimate D2E/DX2 ! ! D30 D(13,4,5,11) 179.9966 estimate D2E/DX2 ! ! D31 D(4,5,6,7) -60.0023 estimate D2E/DX2 ! ! D32 D(4,5,6,8) 60.0023 estimate D2E/DX2 ! ! D33 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 180.0 estimate D2E/DX2 ! ! D35 D(10,5,6,8) -59.9954 estimate D2E/DX2 ! ! D36 D(10,5,6,9) 60.0023 estimate D2E/DX2 ! ! D37 D(11,5,6,7) 59.9954 estimate D2E/DX2 ! ! D38 D(11,5,6,8) 180.0 estimate D2E/DX2 ! ! D39 D(11,5,6,9) -60.0023 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.530041 3 6 0 1.420883 0.000000 2.032344 4 6 0 1.696226 0.000000 3.514004 5 6 0 3.207673 0.000000 3.751793 6 6 0 3.487210 0.000000 5.256012 7 1 0 3.048456 0.890000 5.707149 8 1 0 3.048456 -0.890000 5.707149 9 1 0 4.563966 0.000000 5.425446 10 1 0 3.646427 -0.890000 3.300656 11 1 0 3.646427 0.890000 3.300656 12 1 0 1.257414 0.890000 3.965060 13 1 0 1.257414 -0.890000 3.965060 14 8 0 2.338736 0.000000 1.247549 15 1 0 -0.513806 0.890000 1.893330 16 1 0 -0.513806 -0.890000 1.893330 17 1 0 0.513887 0.890000 -0.363349 18 1 0 0.513887 -0.890000 -0.363349 19 1 0 -1.027616 0.000000 -0.363283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530041 0.000000 3 C 2.479784 1.507055 0.000000 4 C 3.901975 2.610228 1.507027 0.000000 5 C 4.936103 3.901967 2.479743 1.530038 0.000000 6 C 6.307638 5.103282 3.829066 2.498443 1.529973 7 H 6.531213 5.247229 4.116466 2.725897 2.154267 8 H 6.531213 5.247229 4.116466 2.725897 2.154267 9 H 7.089799 6.000330 4.625161 3.446381 2.154215 10 H 4.998285 4.150133 2.711782 2.154275 1.090013 11 H 4.998285 4.150133 2.711782 2.154275 1.090013 12 H 4.253809 2.881407 2.134061 1.090004 2.154320 13 H 4.253809 2.881407 2.134061 1.090004 2.154320 14 O 2.650673 2.355736 1.207625 2.355767 2.650715 15 H 2.154251 1.089989 2.134115 2.881480 4.253868 16 H 2.154251 1.089989 2.134115 2.881480 4.253868 17 H 1.090046 2.154322 2.711842 4.150167 4.998297 18 H 1.090046 2.154322 2.711842 4.150167 4.998297 19 H 1.089940 2.154222 3.425519 4.738425 5.905212 6 7 8 9 10 6 C 0.000000 7 H 1.090013 0.000000 8 H 1.090013 1.780000 0.000000 9 H 1.090005 1.779951 1.779951 0.000000 10 H 2.154267 3.052405 2.479673 2.479659 0.000000 11 H 2.154267 2.479673 3.052405 2.479659 1.780000 12 H 2.725922 2.498541 3.067753 3.722649 3.052411 13 H 2.725922 3.067753 2.498541 3.722649 2.479681 14 O 4.169744 4.602590 4.602590 4.733547 2.591795 15 H 5.301685 5.218710 5.513922 6.249137 4.738829 16 H 5.301685 5.513922 5.218710 6.249137 4.391822 17 H 6.419499 6.578373 6.814939 7.120771 5.138690 18 H 6.419499 6.814939 6.578373 7.120771 4.820554 19 H 7.208338 7.365909 7.365909 8.048303 6.005267 11 12 13 14 15 11 H 0.000000 12 H 2.479681 0.000000 13 H 3.052411 1.780000 0.000000 14 O 2.591795 3.057160 3.057160 0.000000 15 H 4.391822 2.725671 3.255409 3.057145 0.000000 16 H 4.738829 3.255409 2.725671 3.057145 1.780000 17 H 4.820554 4.391806 4.738814 2.591750 2.479668 18 H 5.138690 4.738814 4.391806 2.591750 3.052401 19 H 6.005267 4.974738 4.974738 3.731905 2.479598 16 17 18 19 16 H 0.000000 17 H 3.052401 0.000000 18 H 2.479668 1.779999 0.000000 19 H 2.479598 1.779981 1.779981 0.000000 Stoichiometry C6H12O Framework group CS[SG(C6H2O),X(H10)] Deg. of freedom 30 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 -0.079099 3.048769 0.000000 2 6 0 -0.915348 1.767474 0.000000 3 6 0 0.000000 0.570247 0.000000 4 6 0 -0.579226 -0.821022 0.000000 5 6 0 0.556533 -1.846238 0.000000 6 6 0 -0.031511 -3.258690 0.000000 7 1 0 -0.645505 -3.396681 0.890000 8 1 0 -0.645505 -3.396681 -0.890000 9 1 0 0.777587 -3.989081 0.000000 10 1 0 1.170526 -1.708246 -0.890000 11 1 0 1.170526 -1.708246 0.890000 12 1 0 -1.193225 -0.958913 0.890000 13 1 0 -1.193225 -0.958913 -0.890000 14 8 0 1.197565 0.725798 0.000000 15 1 0 -1.544178 1.744070 0.890000 16 1 0 -1.544178 1.744070 -0.890000 17 1 0 0.549831 3.072180 0.890000 18 1 0 0.549831 3.072180 -0.890000 19 1 0 -0.741097 3.914638 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3183126 1.1636161 1.0548360 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 307.6169590123 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 4.00D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') 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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.092506342 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0089 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13245 -10.26478 -10.18864 -10.18659 -10.17494 Alpha occ. eigenvalues -- -10.16980 -10.16971 -1.04159 -0.79649 -0.77480 Alpha occ. eigenvalues -- -0.70737 -0.63903 -0.58582 -0.51700 -0.48710 Alpha occ. eigenvalues -- -0.47704 -0.45712 -0.43606 -0.40390 -0.40154 Alpha occ. eigenvalues -- -0.38006 -0.35943 -0.35646 -0.34585 -0.33896 Alpha occ. eigenvalues -- -0.33592 -0.32711 -0.24139 Alpha virt. eigenvalues -- -0.00556 0.08202 0.10757 0.13250 0.13981 Alpha virt. eigenvalues -- 0.16057 0.16243 0.16738 0.17382 0.18839 Alpha virt. eigenvalues -- 0.19335 0.19717 0.20005 0.20939 0.24386 Alpha virt. eigenvalues -- 0.25381 0.26603 0.33138 0.36389 0.49147 Alpha virt. eigenvalues -- 0.52256 0.54523 0.55685 0.55712 0.56649 Alpha virt. eigenvalues -- 0.57057 0.61337 0.64270 0.65447 0.66649 Alpha virt. eigenvalues -- 0.70055 0.70336 0.76644 0.77913 0.80250 Alpha virt. eigenvalues -- 0.82792 0.84285 0.87778 0.88021 0.88160 Alpha virt. eigenvalues -- 0.89342 0.90990 0.91617 0.93029 0.93248 Alpha virt. eigenvalues -- 0.95095 0.96816 0.97201 0.97947 0.99083 Alpha virt. eigenvalues -- 0.99799 1.06636 1.12717 1.14746 1.37991 Alpha virt. eigenvalues -- 1.38230 1.41100 1.44449 1.48079 1.54355 Alpha virt. eigenvalues -- 1.61606 1.73587 1.75235 1.75833 1.81367 Alpha virt. eigenvalues -- 1.81533 1.83435 1.90012 1.90890 1.91418 Alpha virt. eigenvalues -- 1.96602 1.96827 1.99494 2.02174 2.04057 Alpha virt. eigenvalues -- 2.10640 2.13590 2.14516 2.23905 2.30194 Alpha virt. eigenvalues -- 2.30523 2.31720 2.33465 2.35049 2.36189 Alpha virt. eigenvalues -- 2.46311 2.51352 2.59025 2.61901 2.62614 Alpha virt. eigenvalues -- 2.69454 2.87052 2.99852 3.07320 3.99249 Alpha virt. eigenvalues -- 4.12000 4.20045 4.30320 4.37453 4.46771 Alpha virt. eigenvalues -- 4.56589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.038552 0.345196 -0.032387 0.006518 -0.000220 0.000001 2 C 0.345196 5.310290 0.318106 -0.146067 0.006171 -0.000049 3 C -0.032387 0.318106 4.484721 0.322635 -0.030301 0.004838 4 C 0.006518 -0.146067 0.322635 5.327329 0.360521 -0.050078 5 C -0.000220 0.006171 -0.030301 0.360521 4.942241 0.351596 6 C 0.000001 -0.000049 0.004838 -0.050078 0.351596 5.097102 7 H 0.000000 -0.000003 0.000020 -0.006283 -0.034299 0.375823 8 H 0.000000 -0.000003 0.000020 -0.006283 -0.034299 0.375823 9 H 0.000000 0.000003 -0.000097 0.004772 -0.031594 0.375212 10 H -0.000004 0.000312 -0.002766 -0.040427 0.388144 -0.041049 11 H -0.000004 0.000312 -0.002766 -0.040427 0.388144 -0.041049 12 H -0.000055 0.002813 -0.026232 0.356348 -0.035757 -0.003045 13 H -0.000055 0.002813 -0.026232 0.356348 -0.035757 -0.003045 14 O 0.004035 -0.098442 0.593931 -0.097221 0.004728 0.001042 15 H -0.034771 0.360067 -0.027732 0.002813 -0.000056 -0.000004 16 H -0.034771 0.360067 -0.027732 0.002813 -0.000056 -0.000004 17 H 0.385875 -0.036121 -0.004750 0.000328 -0.000005 0.000000 18 H 0.385875 -0.036121 -0.004750 0.000328 -0.000005 0.000000 19 H 0.362358 -0.032412 0.005090 -0.000046 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000004 -0.000004 -0.000055 2 C -0.000003 -0.000003 0.000003 0.000312 0.000312 0.002813 3 C 0.000020 0.000020 -0.000097 -0.002766 -0.002766 -0.026232 4 C -0.006283 -0.006283 0.004772 -0.040427 -0.040427 0.356348 5 C -0.034299 -0.034299 -0.031594 0.388144 0.388144 -0.035757 6 C 0.375823 0.375823 0.375212 -0.041049 -0.041049 -0.003045 7 H 0.581942 -0.031695 -0.029342 0.005293 -0.004376 0.005337 8 H -0.031695 0.581942 -0.029342 -0.004376 0.005293 -0.000363 9 H -0.029342 -0.029342 0.570550 -0.002562 -0.002562 -0.000017 10 H 0.005293 -0.004376 -0.002562 0.573751 -0.030701 0.005440 11 H -0.004376 0.005293 -0.002562 -0.030701 0.573751 -0.004641 12 H 0.005337 -0.000363 -0.000017 0.005440 -0.004641 0.571794 13 H -0.000363 0.005337 -0.000017 -0.004641 0.005440 -0.029295 14 O -0.000011 -0.000011 0.000008 0.003951 0.003951 0.001093 15 H -0.000001 0.000001 0.000000 -0.000004 -0.000008 0.001119 16 H 0.000001 -0.000001 0.000000 -0.000008 -0.000004 -0.000055 17 H 0.000000 0.000000 0.000000 0.000000 -0.000004 -0.000011 18 H 0.000000 0.000000 0.000000 -0.000004 0.000000 -0.000002 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.000055 0.004035 -0.034771 -0.034771 0.385875 0.385875 2 C 0.002813 -0.098442 0.360067 0.360067 -0.036121 -0.036121 3 C -0.026232 0.593931 -0.027732 -0.027732 -0.004750 -0.004750 4 C 0.356348 -0.097221 0.002813 0.002813 0.000328 0.000328 5 C -0.035757 0.004728 -0.000056 -0.000056 -0.000005 -0.000005 6 C -0.003045 0.001042 -0.000004 -0.000004 0.000000 0.000000 7 H -0.000363 -0.000011 -0.000001 0.000001 0.000000 0.000000 8 H 0.005337 -0.000011 0.000001 -0.000001 0.000000 0.000000 9 H -0.000017 0.000008 0.000000 0.000000 0.000000 0.000000 10 H -0.004641 0.003951 -0.000004 -0.000008 0.000000 -0.000004 11 H 0.005440 0.003951 -0.000008 -0.000004 -0.000004 0.000000 12 H -0.029295 0.001093 0.001119 -0.000055 -0.000011 -0.000002 13 H 0.571794 0.001093 -0.000055 0.001119 -0.000002 -0.000011 14 O 0.001093 8.007144 0.001146 0.001146 0.004489 0.004489 15 H -0.000055 0.001146 0.569031 -0.028425 -0.003938 0.005013 16 H 0.001119 0.001146 -0.028425 0.569031 0.005013 -0.003938 17 H -0.000002 0.004489 -0.003938 0.005013 0.545774 -0.025778 18 H -0.000011 0.004489 0.005013 -0.003938 -0.025778 0.545774 19 H -0.000004 0.001014 -0.002514 -0.002514 -0.030404 -0.030404 19 1 C 0.362358 2 C -0.032412 3 C 0.005090 4 C -0.000046 5 C 0.000001 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H -0.000004 13 H -0.000004 14 O 0.001014 15 H -0.002514 16 H -0.002514 17 H -0.030404 18 H -0.030404 19 H 0.596310 Mulliken charges: 1 1 C -0.426145 2 C -0.356932 3 C 0.456385 4 C -0.353921 5 C -0.239199 6 C -0.443113 7 H 0.137957 8 H 0.137957 9 H 0.144988 10 H 0.149650 11 H 0.149650 12 H 0.155532 13 H 0.155532 14 O -0.437574 15 H 0.158318 16 H 0.158318 17 H 0.159534 18 H 0.159534 19 H 0.133527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026451 2 C -0.040296 3 C 0.456385 4 C -0.042856 5 C 0.060102 6 C -0.022212 14 O -0.437574 Electronic spatial extent (au): = 1161.2906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3445 Y= -0.3323 Z= 0.0000 Tot= 2.3679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0881 YY= -45.1459 ZZ= -42.6045 XY= -2.3894 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1419 YY= -0.1997 ZZ= 2.3417 XY= -2.3894 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8097 YYY= 7.4186 ZZZ= 0.0000 XYY= 1.4279 XXY= -1.0573 XXZ= 0.0000 XZZ= 0.8333 YZZ= 1.4853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -200.9420 YYYY= -1340.5877 ZZZZ= -75.0080 XXXY= 28.3085 XXXZ= 0.0000 YYYX= 17.5946 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -247.4566 XXZZ= -41.3050 YYZZ= -225.8023 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.5551 N-N= 3.076169590123D+02 E-N=-1.337808422173D+03 KE= 3.083524605702D+02 Symmetry A' KE= 2.947815858371D+02 Symmetry A" KE= 1.357087473311D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006245234 0.000000000 0.005477115 2 6 0.002647314 0.000000000 -0.015375675 3 6 -0.009321799 0.000000000 0.007151120 4 6 0.015872241 0.000000000 -0.007939377 5 6 -0.006415067 0.000000000 0.016891272 6 6 0.003206886 0.000000000 -0.010215235 7 1 -0.000018347 0.002000505 0.006013814 8 1 -0.000018347 -0.002000505 0.006013814 9 1 0.002780931 0.000000000 0.005541465 10 1 0.002755611 0.000637149 -0.004654437 11 1 0.002755611 -0.000637149 -0.004654437 12 1 -0.007092571 0.001653482 0.004126738 13 1 -0.007092571 -0.001653482 0.004126738 14 8 0.016097399 0.000000000 -0.014351918 15 1 -0.004778295 0.001309001 0.007011199 16 1 -0.004778295 -0.001309001 0.007011199 17 1 0.001124575 -0.000502331 -0.004181392 18 1 0.001124575 0.000502331 -0.004181392 19 1 -0.002604618 0.000000000 -0.003810610 ------------------------------------------------------------------- Cartesian Forces: Max 0.016891272 RMS 0.006207774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021562239 RMS 0.005689566 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 --- 0.00369 0.00369 0.00369 0.00673 0.00673 Eigenvalues --- 0.00673 0.03942 0.04538 0.04538 0.04991 Eigenvalues --- 0.05551 0.05551 0.05806 0.05806 0.05806 Eigenvalues --- 0.05806 0.07724 0.08838 0.08839 0.11737 Eigenvalues --- 0.12450 0.12450 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21949 0.21985 Eigenvalues --- 0.21985 0.25000 0.25000 0.29420 0.29420 Eigenvalues --- 0.29426 0.31648 0.31651 0.34807 0.34807 Eigenvalues --- 0.34811 0.34811 0.34811 0.34811 0.34812 Eigenvalues --- 0.34812 0.34812 0.34814 0.34814 0.34820 Eigenvalues --- 1.01083 RFO step: Lambda=-1.27754549D-02 EMin= 3.68557467D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11855572 RMS(Int)= 0.00367597 Iteration 2 RMS(Cart)= 0.00826488 RMS(Int)= 0.00057332 Iteration 3 RMS(Cart)= 0.00005030 RMS(Int)= 0.00057299 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00057299 ClnCor: largest displacement from symmetrization is 1.16D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89136 0.00670 0.00000 0.02183 0.02183 2.91319 R2 2.05989 0.00152 0.00000 0.00420 0.00420 2.06409 R3 2.05989 0.00152 0.00000 0.00420 0.00420 2.06409 R4 2.05969 0.00372 0.00000 0.01032 0.01032 2.07001 R5 2.84792 0.01541 0.00000 0.04681 0.04681 2.89473 R6 2.05978 0.00566 0.00000 0.01567 0.01567 2.07545 R7 2.05978 0.00566 0.00000 0.01567 0.01567 2.07545 R8 2.84787 0.01623 0.00000 0.04929 0.04929 2.89716 R9 2.28208 0.02156 0.00000 0.02106 0.02106 2.30315 R10 2.89135 0.00730 0.00000 0.02377 0.02377 2.91512 R11 2.05981 0.00591 0.00000 0.01639 0.01639 2.07619 R12 2.05981 0.00591 0.00000 0.01639 0.01639 2.07619 R13 2.89123 0.00832 0.00000 0.02711 0.02711 2.91833 R14 2.05983 0.00251 0.00000 0.00697 0.00697 2.06679 R15 2.05983 0.00251 0.00000 0.00697 0.00697 2.06679 R16 2.05983 0.00413 0.00000 0.01145 0.01145 2.07127 R17 2.05983 0.00413 0.00000 0.01145 0.01145 2.07127 R18 2.05981 0.00361 0.00000 0.00999 0.00999 2.06980 A1 1.91063 0.00415 0.00000 0.02305 0.02284 1.93347 A2 1.91063 0.00415 0.00000 0.02305 0.02284 1.93347 A3 1.91060 0.00255 0.00000 0.01666 0.01641 1.92701 A4 1.91057 -0.00471 0.00000 -0.03104 -0.03122 1.87935 A5 1.91068 -0.00307 0.00000 -0.01586 -0.01610 1.89458 A6 1.91068 -0.00307 0.00000 -0.01586 -0.01610 1.89458 A7 1.91060 0.01560 0.00000 0.08167 0.08058 1.99117 A8 1.91059 -0.00112 0.00000 0.01310 0.01309 1.92369 A9 1.91059 -0.00112 0.00000 0.01310 0.01309 1.92369 A10 1.91065 -0.00578 0.00000 -0.02544 -0.02731 1.88334 A11 1.91065 -0.00578 0.00000 -0.02544 -0.02731 1.88334 A12 1.91072 -0.00180 0.00000 -0.05700 -0.05784 1.85289 A13 2.09434 -0.01249 0.00000 -0.04754 -0.04754 2.04680 A14 2.09438 0.00574 0.00000 0.02183 0.02183 2.11621 A15 2.09447 0.00675 0.00000 0.02570 0.02570 2.12017 A16 1.91058 0.01839 0.00000 0.09435 0.09314 2.00372 A17 1.91059 -0.00618 0.00000 -0.02400 -0.02584 1.88475 A18 1.91059 -0.00618 0.00000 -0.02400 -0.02584 1.88475 A19 1.91068 -0.00241 0.00000 0.00508 0.00483 1.91551 A20 1.91068 -0.00241 0.00000 0.00508 0.00483 1.91551 A21 1.91068 -0.00121 0.00000 -0.05652 -0.05734 1.85334 A22 1.91058 0.00873 0.00000 0.04930 0.04880 1.95938 A23 1.91061 -0.00260 0.00000 -0.00950 -0.01019 1.90042 A24 1.91061 -0.00260 0.00000 -0.00950 -0.01019 1.90042 A25 1.91067 -0.00118 0.00000 0.00628 0.00615 1.91682 A26 1.91067 -0.00118 0.00000 0.00628 0.00615 1.91682 A27 1.91066 -0.00117 0.00000 -0.04286 -0.04307 1.86758 A28 1.91067 0.00490 0.00000 0.02827 0.02784 1.93852 A29 1.91067 0.00490 0.00000 0.02827 0.02784 1.93852 A30 1.91061 0.00531 0.00000 0.03084 0.03038 1.94099 A31 1.91066 -0.00493 0.00000 -0.02878 -0.02916 1.88150 A32 1.91059 -0.00508 0.00000 -0.02930 -0.02974 1.88086 A33 1.91059 -0.00508 0.00000 -0.02930 -0.02974 1.88086 D1 -1.04716 0.00035 0.00000 0.00489 0.00491 -1.04225 D2 1.04721 0.00214 0.00000 0.03177 0.03237 1.07957 D3 -3.14152 -0.00144 0.00000 -0.02198 -0.02254 3.11912 D4 1.04716 -0.00035 0.00000 -0.00489 -0.00491 1.04225 D5 3.14152 0.00144 0.00000 0.02198 0.02254 -3.11912 D6 -1.04721 -0.00214 0.00000 -0.03177 -0.03237 -1.07957 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04723 0.00179 0.00000 0.02688 0.02745 -1.01977 D9 1.04723 -0.00179 0.00000 -0.02688 -0.02745 1.01977 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.04726 -0.00464 0.00000 -0.05048 -0.04963 0.99763 D13 -2.09433 -0.00464 0.00000 -0.05048 -0.04963 -2.14396 D14 -1.04726 0.00464 0.00000 0.05048 0.04963 -0.99763 D15 2.09433 0.00464 0.00000 0.05048 0.04963 2.14396 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -1.04720 0.00453 0.00000 0.04930 0.04859 -0.99861 D18 1.04720 -0.00453 0.00000 -0.04930 -0.04859 0.99861 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.09439 0.00453 0.00000 0.04930 0.04859 2.14298 D21 -2.09439 -0.00453 0.00000 -0.04930 -0.04859 -2.14298 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.04720 0.00231 0.00000 0.03206 0.03193 -1.01527 D24 1.04720 -0.00231 0.00000 -0.03206 -0.03193 1.01527 D25 1.04726 -0.00221 0.00000 -0.03150 -0.03202 1.01524 D26 -3.14153 0.00009 0.00000 0.00056 -0.00009 3.14156 D27 -1.04714 -0.00452 0.00000 -0.06356 -0.06395 -1.11109 D28 -1.04726 0.00221 0.00000 0.03150 0.03202 -1.01524 D29 1.04714 0.00452 0.00000 0.06356 0.06395 1.11109 D30 3.14153 -0.00009 0.00000 -0.00056 0.00009 -3.14156 D31 -1.04724 0.00002 0.00000 0.00031 0.00032 -1.04692 D32 1.04724 -0.00002 0.00000 -0.00031 -0.00032 1.04692 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 -0.00142 0.00000 -0.02209 -0.02227 3.11932 D35 -1.04712 -0.00146 0.00000 -0.02271 -0.02291 -1.07003 D36 1.04724 -0.00144 0.00000 -0.02240 -0.02259 1.02465 D37 1.04712 0.00146 0.00000 0.02271 0.02291 1.07003 D38 3.14159 0.00142 0.00000 0.02209 0.02227 -3.11932 D39 -1.04724 0.00144 0.00000 0.02240 0.02259 -1.02465 Item Value Threshold Converged? Maximum Force 0.021562 0.000450 NO RMS Force 0.005690 0.000300 NO Maximum Displacement 0.363943 0.001800 NO RMS Displacement 0.122767 0.001200 NO Predicted change in Energy=-6.956228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138283 0.000000 -0.053937 2 6 0 0.047599 0.000000 1.476411 3 6 0 1.511231 0.000000 1.928372 4 6 0 1.780421 0.000000 3.437667 5 6 0 3.272597 0.000000 3.828917 6 6 0 3.476094 0.000000 5.359767 7 1 0 3.020831 0.885625 5.817779 8 1 0 3.020831 -0.885625 5.817779 9 1 0 4.540503 0.000000 5.618036 10 1 0 3.753457 -0.879205 3.390794 11 1 0 3.753457 0.879205 3.390794 12 1 0 1.282966 0.878528 3.871042 13 1 0 1.282966 -0.878528 3.871042 14 8 0 2.422776 0.000000 1.119366 15 1 0 -0.442278 0.878064 1.918281 16 1 0 -0.442278 -0.878064 1.918281 17 1 0 0.326215 0.881863 -0.500715 18 1 0 0.326215 -0.881863 -0.500715 19 1 0 -1.203487 0.000000 -0.309361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541595 0.000000 3 C 2.578846 1.531825 0.000000 4 C 3.984058 2.617097 1.533113 0.000000 5 C 5.168235 3.991854 2.591232 1.542617 0.000000 6 C 6.509371 5.180254 3.954132 2.563157 1.544316 7 H 6.726171 5.335908 4.265057 2.826284 2.191641 8 H 6.726171 5.335908 4.265057 2.826284 2.191641 9 H 7.352708 6.110584 4.773898 3.517394 2.192836 10 H 5.271130 4.262775 2.817669 2.160572 1.093700 11 H 5.271130 4.262775 2.817669 2.160572 1.093700 12 H 4.265819 2.834113 2.144267 1.098674 2.175366 13 H 4.265819 2.834113 2.144267 1.098674 2.175366 14 O 2.817031 2.401863 1.218772 2.405648 2.839695 15 H 2.180150 1.098283 2.141797 2.831946 4.268703 16 H 2.180150 1.098283 2.141797 2.831946 4.268703 17 H 1.092269 2.182736 2.842958 4.289901 5.310797 18 H 1.092269 2.182736 2.842958 4.289901 5.310797 19 H 1.095400 2.180412 3.518116 4.789982 6.095955 6 7 8 9 10 6 C 0.000000 7 H 1.096071 0.000000 8 H 1.096071 1.771251 0.000000 9 H 1.095293 1.770207 1.770207 0.000000 10 H 2.174117 3.088952 2.535161 2.520526 0.000000 11 H 2.174117 2.535161 3.088952 2.520526 1.758410 12 H 2.792477 2.609599 3.149951 3.799387 3.069787 13 H 2.792477 3.149951 2.609599 3.799387 2.516737 14 O 4.369266 4.818411 4.818411 4.972203 2.775446 15 H 5.288522 5.215291 5.505434 6.267957 4.781264 16 H 5.288522 5.505434 5.215291 6.267957 4.446627 17 H 6.711533 6.869086 7.092837 7.481779 5.476422 18 H 6.711533 7.092837 6.869086 7.481779 5.185542 19 H 7.351020 7.494734 7.494734 8.253935 6.247835 11 12 13 14 15 11 H 0.000000 12 H 2.516737 0.000000 13 H 3.069787 1.757055 0.000000 14 O 2.775446 3.105270 3.105270 0.000000 15 H 4.446627 2.605713 3.142508 3.101257 0.000000 16 H 4.781264 3.142508 2.605713 3.101257 1.756129 17 H 5.185542 4.475226 4.809013 2.792474 2.538137 18 H 5.476422 4.809013 4.475226 2.792474 3.088603 19 H 6.247835 4.942674 4.942674 3.897569 2.512534 16 17 18 19 16 H 0.000000 17 H 3.088603 0.000000 18 H 2.538137 1.763725 0.000000 19 H 2.512534 1.776031 1.776031 0.000000 Stoichiometry C6H12O Framework group CS[SG(C6H2O),X(H10)] Deg. of freedom 30 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 -0.713314 3.085402 0.000000 2 6 0 -1.158407 1.609458 0.000000 3 6 0 0.000000 0.607171 0.000000 4 6 0 -0.360351 -0.882991 0.000000 5 6 0 0.848601 -1.841167 0.000000 6 6 0 0.419435 -3.324652 0.000000 7 1 0 -0.181559 -3.560972 0.885625 8 1 0 -0.181559 -3.560972 -0.885625 9 1 0 1.290182 -3.989081 0.000000 10 1 0 1.465034 -1.633349 -0.879205 11 1 0 1.465034 -1.633349 0.879205 12 1 0 -0.990070 -1.079789 0.878528 13 1 0 -0.990070 -1.079789 -0.878528 14 8 0 1.159891 0.981414 0.000000 15 1 0 -1.784603 1.401835 0.878064 16 1 0 -1.784603 1.401835 -0.878064 17 1 0 -0.108382 3.307723 0.881863 18 1 0 -0.108382 3.307723 -0.881863 19 1 0 -1.585934 3.747546 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9342166 1.0936918 0.9906500 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 301.2440709265 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 4.66D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324168/Gau-4245.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996734 0.000000 0.000000 -0.080758 Ang= -9.26 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.098193996 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0100 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 0.001264234 0.000000000 0.007376850 2 6 0.001512688 0.000000000 -0.005728483 3 6 0.003344640 0.000000000 -0.002024457 4 6 0.005187123 0.000000000 -0.001446786 5 6 -0.005885539 0.000000000 0.004497677 6 6 -0.001580495 0.000000000 -0.006778116 7 1 -0.000215652 0.000271508 0.000650354 8 1 -0.000215652 -0.000271508 0.000650354 9 1 0.000179992 0.000000000 -0.000406043 10 1 0.001379181 -0.000069282 -0.001418806 11 1 0.001379181 0.000069282 -0.001418806 12 1 -0.002235452 -0.000199577 0.000881829 13 1 -0.002235452 0.000199577 0.000881829 14 8 -0.001486041 0.000000000 0.001731471 15 1 -0.000998079 -0.000315478 0.001718961 16 1 -0.000998079 0.000315478 0.001718961 17 1 0.000656499 0.000574345 -0.000633199 18 1 0.000656499 -0.000574345 -0.000633199 19 1 0.000290406 0.000000000 0.000379612 ------------------------------------------------------------------- Cartesian Forces: Max 0.007376850 RMS 0.002197791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006787781 RMS 0.001677524 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= -5.69D-03 DEPred=-6.96D-03 R= 8.18D-01 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 5.0454D-01 8.9294D-01 Trust test= 8.18D-01 RLast= 2.98D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00369 0.00673 0.00673 Eigenvalues --- 0.00673 0.03586 0.03874 0.03937 0.04815 Eigenvalues --- 0.05310 0.05374 0.05497 0.05514 0.05587 Eigenvalues --- 0.05588 0.08245 0.09350 0.09758 0.12147 Eigenvalues --- 0.13017 0.13087 0.15717 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.21903 0.21953 Eigenvalues --- 0.23268 0.24377 0.25009 0.29414 0.29422 Eigenvalues --- 0.30346 0.31645 0.34263 0.34676 0.34807 Eigenvalues --- 0.34809 0.34811 0.34811 0.34811 0.34812 Eigenvalues --- 0.34812 0.34813 0.34814 0.34817 0.37266 Eigenvalues --- 1.01482 RFO step: Lambda=-8.22877055D-04 EMin= 3.68557467D-03 Quartic linear search produced a step of -0.06657. Iteration 1 RMS(Cart)= 0.01754798 RMS(Int)= 0.00006346 Iteration 2 RMS(Cart)= 0.00007362 RMS(Int)= 0.00004672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004672 ClnCor: largest displacement from symmetrization is 2.67D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91319 -0.00679 -0.00145 -0.01879 -0.02025 2.89295 R2 2.06409 0.00100 -0.00028 0.00319 0.00291 2.06700 R3 2.06409 0.00100 -0.00028 0.00319 0.00291 2.06700 R4 2.07001 -0.00037 -0.00069 0.00026 -0.00042 2.06958 R5 2.89473 -0.00352 -0.00312 -0.00465 -0.00776 2.88696 R6 2.07545 0.00088 -0.00104 0.00427 0.00322 2.07868 R7 2.07545 0.00088 -0.00104 0.00427 0.00322 2.07868 R8 2.89716 -0.00459 -0.00328 -0.00749 -0.01077 2.88639 R9 2.30315 -0.00226 -0.00140 0.00050 -0.00091 2.30224 R10 2.91512 -0.00587 -0.00158 -0.01566 -0.01724 2.89788 R11 2.07619 0.00120 -0.00109 0.00520 0.00411 2.08030 R12 2.07619 0.00120 -0.00109 0.00520 0.00411 2.08030 R13 2.91833 -0.00607 -0.00180 -0.01589 -0.01770 2.90064 R14 2.06679 0.00123 -0.00046 0.00413 0.00367 2.07046 R15 2.06679 0.00123 -0.00046 0.00413 0.00367 2.07046 R16 2.07127 0.00058 -0.00076 0.00294 0.00218 2.07346 R17 2.07127 0.00058 -0.00076 0.00294 0.00218 2.07346 R18 2.06980 0.00008 -0.00067 0.00143 0.00076 2.07057 A1 1.93347 0.00029 -0.00152 0.00417 0.00266 1.93613 A2 1.93347 0.00029 -0.00152 0.00417 0.00266 1.93613 A3 1.92701 -0.00047 -0.00109 -0.00029 -0.00137 1.92565 A4 1.87935 -0.00041 0.00208 -0.00706 -0.00497 1.87438 A5 1.89458 0.00015 0.00107 -0.00065 0.00044 1.89502 A6 1.89458 0.00015 0.00107 -0.00065 0.00044 1.89502 A7 1.99117 -0.00348 -0.00536 -0.00341 -0.00868 1.98250 A8 1.92369 0.00171 -0.00087 0.01185 0.01097 1.93465 A9 1.92369 0.00171 -0.00087 0.01185 0.01097 1.93465 A10 1.88334 0.00085 0.00182 -0.00089 0.00107 1.88441 A11 1.88334 0.00085 0.00182 -0.00089 0.00107 1.88441 A12 1.85289 -0.00157 0.00385 -0.02032 -0.01645 1.83644 A13 2.04680 -0.00356 0.00316 -0.01898 -0.01582 2.03098 A14 2.11621 0.00214 -0.00145 0.01058 0.00913 2.12534 A15 2.12017 0.00142 -0.00171 0.00841 0.00669 2.12686 A16 2.00372 -0.00456 -0.00620 -0.00643 -0.01251 1.99121 A17 1.88475 0.00108 0.00172 -0.00053 0.00135 1.88611 A18 1.88475 0.00108 0.00172 -0.00053 0.00135 1.88611 A19 1.91551 0.00220 -0.00032 0.01367 0.01335 1.92886 A20 1.91551 0.00220 -0.00032 0.01367 0.01335 1.92886 A21 1.85334 -0.00186 0.00382 -0.02171 -0.01790 1.83544 A22 1.95938 -0.00119 -0.00325 0.00354 0.00031 1.95969 A23 1.90042 0.00048 0.00068 0.00179 0.00251 1.90293 A24 1.90042 0.00048 0.00068 0.00179 0.00251 1.90293 A25 1.91682 0.00063 -0.00041 0.00526 0.00485 1.92167 A26 1.91682 0.00063 -0.00041 0.00526 0.00485 1.92167 A27 1.86758 -0.00102 0.00287 -0.01881 -0.01592 1.85167 A28 1.93852 0.00064 -0.00185 0.00728 0.00544 1.94396 A29 1.93852 0.00064 -0.00185 0.00728 0.00544 1.94396 A30 1.94099 -0.00085 -0.00202 -0.00190 -0.00388 1.93711 A31 1.88150 -0.00055 0.00194 -0.00568 -0.00374 1.87776 A32 1.88086 0.00005 0.00198 -0.00386 -0.00185 1.87901 A33 1.88086 0.00005 0.00198 -0.00386 -0.00185 1.87901 D1 -1.04225 0.00007 -0.00033 0.00171 0.00138 -1.04087 D2 1.07957 0.00001 -0.00215 0.00703 0.00482 1.08440 D3 3.11912 0.00013 0.00150 -0.00361 -0.00206 3.11706 D4 1.04225 -0.00007 0.00033 -0.00171 -0.00138 1.04087 D5 -3.11912 -0.00013 -0.00150 0.00361 0.00206 -3.11706 D6 -1.07957 -0.00001 0.00215 -0.00703 -0.00482 -1.08440 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01977 -0.00006 -0.00183 0.00532 0.00344 -1.01633 D9 1.01977 0.00006 0.00183 -0.00532 -0.00344 1.01633 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.99763 -0.00049 0.00330 -0.01227 -0.00903 0.98861 D13 -2.14396 -0.00049 0.00330 -0.01227 -0.00903 -2.15299 D14 -0.99763 0.00049 -0.00330 0.01227 0.00903 -0.98861 D15 2.14396 0.00049 -0.00330 0.01227 0.00903 2.15299 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.99861 0.00054 -0.00323 0.01292 0.00974 -0.98887 D18 0.99861 -0.00054 0.00323 -0.01292 -0.00974 0.98887 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.14298 0.00054 -0.00323 0.01292 0.00974 2.15272 D21 -2.14298 -0.00054 0.00323 -0.01292 -0.00974 -2.15272 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.01527 0.00034 -0.00213 0.01022 0.00811 -1.00716 D24 1.01527 -0.00034 0.00213 -0.01022 -0.00811 1.00716 D25 1.01524 0.00014 0.00213 -0.00522 -0.00303 1.01221 D26 3.14156 0.00049 0.00001 0.00500 0.00508 -3.13655 D27 -1.11109 -0.00020 0.00426 -0.01545 -0.01114 -1.12223 D28 -1.01524 -0.00014 -0.00213 0.00522 0.00303 -1.01221 D29 1.11109 0.00020 -0.00426 0.01545 0.01114 1.12223 D30 -3.14156 -0.00049 -0.00001 -0.00500 -0.00508 3.13655 D31 -1.04692 -0.00008 -0.00002 -0.00127 -0.00130 -1.04821 D32 1.04692 0.00008 0.00002 0.00127 0.00130 1.04821 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.11932 -0.00032 0.00148 -0.00960 -0.00811 3.11121 D35 -1.07003 -0.00017 0.00153 -0.00706 -0.00552 -1.07555 D36 1.02465 -0.00025 0.00150 -0.00833 -0.00682 1.01783 D37 1.07003 0.00017 -0.00153 0.00706 0.00552 1.07555 D38 -3.11932 0.00032 -0.00148 0.00960 0.00811 -3.11121 D39 -1.02465 0.00025 -0.00150 0.00833 0.00682 -1.01783 Item Value Threshold Converged? Maximum Force 0.006788 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.049440 0.001800 NO RMS Displacement 0.017551 0.001200 NO Predicted change in Energy=-4.550616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122055 0.000000 -0.034332 2 6 0 0.058186 0.000000 1.485902 3 6 0 1.520488 0.000000 1.928153 4 6 0 1.773623 0.000000 3.434442 5 6 0 3.257945 0.000000 3.819659 6 6 0 3.464493 0.000000 5.340650 7 1 0 3.013001 0.885349 5.805642 8 1 0 3.013001 -0.885349 5.805642 9 1 0 4.531000 0.000000 5.591874 10 1 0 3.742740 -0.875551 3.373771 11 1 0 3.742740 0.875551 3.373771 12 1 0 1.262919 0.874315 3.866440 13 1 0 1.262919 -0.874315 3.866440 14 8 0 2.434346 0.000000 1.122483 15 1 0 -0.433177 0.873965 1.938367 16 1 0 -0.433177 -0.873965 1.938367 17 1 0 0.344748 0.881498 -0.483188 18 1 0 0.344748 -0.881498 -0.483188 19 1 0 -1.186658 0.000000 -0.291295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530881 0.000000 3 C 2.559159 1.527716 0.000000 4 C 3.952972 2.596061 1.527412 0.000000 5 C 5.126172 3.960414 2.568375 1.533494 0.000000 6 C 6.461715 5.144124 3.927378 2.548072 1.534952 7 H 6.687131 5.308007 4.248101 2.818242 2.188143 8 H 6.687131 5.308007 4.248101 2.818242 2.188143 9 H 7.301035 6.071661 4.741944 3.501091 2.182066 10 H 5.226700 4.231617 2.791918 2.155851 1.095642 11 H 5.226700 4.231617 2.791918 2.155851 1.095642 12 H 4.230674 2.807627 2.141898 1.100848 2.178702 13 H 4.230674 2.807627 2.141898 1.100848 2.178702 14 O 2.805959 2.403791 1.218293 2.404519 2.820119 15 H 2.179943 1.099989 2.140263 2.805712 4.234082 16 H 2.179943 1.099989 2.140263 2.805712 4.234082 17 H 1.093808 2.176344 2.823822 4.262224 5.270507 18 H 1.093808 2.176344 2.823822 4.262224 5.270507 19 H 1.095176 2.169807 3.500655 4.758611 6.054291 6 7 8 9 10 6 C 0.000000 7 H 1.097226 0.000000 8 H 1.097226 1.770697 0.000000 9 H 1.095696 1.770271 1.770271 0.000000 10 H 2.170858 3.089868 2.539018 2.511558 0.000000 11 H 2.170858 2.539018 3.089868 2.511558 1.751102 12 H 2.790099 2.612167 3.149557 3.797617 3.074779 13 H 2.790099 3.149557 2.612167 3.797617 2.528287 14 O 4.342135 4.801110 4.801110 4.936740 2.747141 15 H 5.247016 5.179970 5.470571 6.225349 4.749681 16 H 5.247016 5.470571 5.179970 6.225349 4.415729 17 H 6.665354 6.831470 7.056253 7.430217 5.432284 18 H 6.665354 7.056253 6.831470 7.430217 5.140284 19 H 7.304246 7.456113 7.456113 8.203858 6.204697 11 12 13 14 15 11 H 0.000000 12 H 2.528287 0.000000 13 H 3.074779 1.748630 0.000000 14 O 2.747141 3.109013 3.109013 0.000000 15 H 4.415729 2.567919 3.106556 3.106793 0.000000 16 H 4.749681 3.106556 2.567919 3.106793 1.747930 17 H 5.140284 4.445487 4.779664 2.778784 2.543453 18 H 5.432284 4.779664 4.445487 2.778784 3.090428 19 H 6.204697 4.904244 4.904244 3.887215 2.510566 16 17 18 19 16 H 0.000000 17 H 3.090428 0.000000 18 H 2.543453 1.762995 0.000000 19 H 2.510566 1.777376 1.777376 0.000000 Stoichiometry C6H12O Framework group CS[SG(C6H2O),X(H10)] Deg. of freedom 30 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 -0.743519 3.053285 0.000000 2 6 0 -1.172598 1.583765 0.000000 3 6 0 0.000000 0.604515 0.000000 4 6 0 -0.356541 -0.880700 0.000000 5 6 0 0.858640 -1.816082 0.000000 6 6 0 0.453474 -3.296595 0.000000 7 1 0 -0.143982 -3.547808 0.885349 8 1 0 -0.143982 -3.547808 -0.885349 9 1 0 1.336602 -3.945158 0.000000 10 1 0 1.479267 -1.595481 -0.875551 11 1 0 1.479267 -1.595481 0.875551 12 1 0 -0.995574 -1.078379 0.874315 13 1 0 -0.995574 -1.078379 -0.874315 14 8 0 1.156268 0.988288 0.000000 15 1 0 -1.801842 1.359682 0.873965 16 1 0 -1.801842 1.359682 -0.873965 17 1 0 -0.138288 3.283658 0.881498 18 1 0 -0.138288 3.283658 -0.881498 19 1 0 -1.622649 3.706385 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8966772 1.1100683 1.0032860 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.4023493224 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 4.56D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324168/Gau-4245.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005496 Ang= -0.63 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') 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -311.098710686 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0099 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 -0.000345995 0.000000000 0.002073951 2 6 0.000833657 0.000000000 -0.002385869 3 6 0.000636579 0.000000000 -0.000145510 4 6 0.002291079 0.000000000 -0.000836478 5 6 -0.002321564 0.000000000 0.002167679 6 6 0.000315891 0.000000000 -0.001835065 7 1 0.000011138 -0.000084351 0.000040748 8 1 0.000011138 0.000084351 0.000040748 9 1 -0.000012729 0.000000000 0.000211671 10 1 0.000280356 0.000069406 -0.000370571 11 1 0.000280356 -0.000069406 -0.000370571 12 1 -0.000351575 -0.000204339 0.000071459 13 1 -0.000351575 0.000204339 0.000071459 14 8 -0.001558053 0.000000000 0.001236217 15 1 -0.000013000 -0.000190550 0.000330487 16 1 -0.000013000 0.000190550 0.000330487 17 1 0.000059743 0.000003010 -0.000087869 18 1 0.000059743 -0.000003010 -0.000087869 19 1 0.000187811 0.000000000 -0.000455107 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385869 RMS 0.000795785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001985919 RMS 0.000407941 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.17D-04 DEPred=-4.55D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 8.4853D-01 2.1395D-01 Trust test= 1.14D+00 RLast= 7.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.00369 0.00673 0.00673 Eigenvalues --- 0.00673 0.03548 0.03894 0.03941 0.04545 Eigenvalues --- 0.05265 0.05291 0.05468 0.05500 0.05574 Eigenvalues --- 0.05578 0.08254 0.09040 0.09731 0.12176 Eigenvalues --- 0.12991 0.13042 0.15536 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.16211 0.21616 0.21900 Eigenvalues --- 0.23207 0.24982 0.26660 0.29078 0.29425 Eigenvalues --- 0.29444 0.31649 0.33747 0.34504 0.34807 Eigenvalues --- 0.34810 0.34811 0.34811 0.34811 0.34812 Eigenvalues --- 0.34813 0.34814 0.34816 0.34832 0.35006 Eigenvalues --- 1.01375 RFO step: Lambda=-4.84975988D-05 EMin= 3.68557467D-03 Quartic linear search produced a step of 0.16844. Iteration 1 RMS(Cart)= 0.00527047 RMS(Int)= 0.00001435 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 ClnCor: largest displacement from symmetrization is 7.52D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89295 -0.00143 -0.00341 -0.00291 -0.00632 2.88662 R2 2.06700 0.00006 0.00049 -0.00009 0.00040 2.06739 R3 2.06700 0.00006 0.00049 -0.00009 0.00040 2.06739 R4 2.06958 -0.00008 -0.00007 -0.00009 -0.00016 2.06942 R5 2.88696 -0.00066 -0.00131 -0.00094 -0.00225 2.88472 R6 2.07868 -0.00001 0.00054 -0.00025 0.00029 2.07897 R7 2.07868 -0.00001 0.00054 -0.00025 0.00029 2.07897 R8 2.88639 -0.00077 -0.00181 -0.00094 -0.00275 2.88364 R9 2.30224 -0.00199 -0.00015 -0.00195 -0.00210 2.30014 R10 2.89788 -0.00142 -0.00290 -0.00325 -0.00616 2.89173 R11 2.08030 0.00003 0.00069 -0.00022 0.00047 2.08077 R12 2.08030 0.00003 0.00069 -0.00022 0.00047 2.08077 R13 2.90064 -0.00148 -0.00298 -0.00339 -0.00637 2.89427 R14 2.07046 0.00022 0.00062 0.00036 0.00098 2.07144 R15 2.07046 0.00022 0.00062 0.00036 0.00098 2.07144 R16 2.07346 -0.00005 0.00037 -0.00032 0.00005 2.07350 R17 2.07346 -0.00005 0.00037 -0.00032 0.00005 2.07350 R18 2.07057 0.00004 0.00013 0.00014 0.00027 2.07083 A1 1.93613 -0.00006 0.00045 -0.00092 -0.00048 1.93565 A2 1.93613 -0.00006 0.00045 -0.00092 -0.00048 1.93565 A3 1.92565 0.00072 -0.00023 0.00643 0.00619 1.93184 A4 1.87438 -0.00008 -0.00084 -0.00184 -0.00268 1.87170 A5 1.89502 -0.00028 0.00007 -0.00150 -0.00143 1.89358 A6 1.89502 -0.00028 0.00007 -0.00150 -0.00143 1.89358 A7 1.98250 -0.00009 -0.00146 0.00200 0.00055 1.98304 A8 1.93465 0.00025 0.00185 0.00139 0.00324 1.93789 A9 1.93465 0.00025 0.00185 0.00139 0.00324 1.93789 A10 1.88441 -0.00010 0.00018 -0.00169 -0.00151 1.88290 A11 1.88441 -0.00010 0.00018 -0.00169 -0.00151 1.88290 A12 1.83644 -0.00023 -0.00277 -0.00184 -0.00462 1.83182 A13 2.03098 0.00074 -0.00266 0.00491 0.00224 2.03323 A14 2.12534 -0.00049 0.00154 -0.00318 -0.00164 2.12370 A15 2.12686 -0.00025 0.00113 -0.00173 -0.00060 2.12626 A16 1.99121 -0.00034 -0.00211 0.00140 -0.00070 1.99052 A17 1.88611 0.00003 0.00023 -0.00070 -0.00046 1.88564 A18 1.88611 0.00003 0.00023 -0.00070 -0.00046 1.88564 A19 1.92886 0.00029 0.00225 0.00099 0.00324 1.93210 A20 1.92886 0.00029 0.00225 0.00099 0.00324 1.93210 A21 1.83544 -0.00030 -0.00301 -0.00236 -0.00539 1.83006 A22 1.95969 0.00078 0.00005 0.00619 0.00622 1.96591 A23 1.90293 -0.00024 0.00042 -0.00133 -0.00092 1.90201 A24 1.90293 -0.00024 0.00042 -0.00133 -0.00092 1.90201 A25 1.92167 -0.00013 0.00082 -0.00008 0.00074 1.92241 A26 1.92167 -0.00013 0.00082 -0.00008 0.00074 1.92241 A27 1.85167 -0.00010 -0.00268 -0.00399 -0.00667 1.84499 A28 1.94396 0.00002 0.00092 -0.00042 0.00050 1.94446 A29 1.94396 0.00002 0.00092 -0.00042 0.00050 1.94446 A30 1.93711 0.00029 -0.00065 0.00333 0.00268 1.93979 A31 1.87776 -0.00008 -0.00063 -0.00116 -0.00179 1.87597 A32 1.87901 -0.00014 -0.00031 -0.00075 -0.00106 1.87795 A33 1.87901 -0.00014 -0.00031 -0.00075 -0.00106 1.87795 D1 -1.04087 0.00009 0.00023 0.00176 0.00199 -1.03888 D2 1.08440 0.00008 0.00081 0.00203 0.00285 1.08724 D3 3.11706 0.00010 -0.00035 0.00148 0.00113 3.11819 D4 1.04087 -0.00009 -0.00023 -0.00176 -0.00199 1.03888 D5 -3.11706 -0.00010 0.00035 -0.00148 -0.00113 -3.11819 D6 -1.08440 -0.00008 -0.00081 -0.00203 -0.00285 -1.08724 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01633 -0.00001 0.00058 0.00028 0.00086 -1.01547 D9 1.01633 0.00001 -0.00058 -0.00028 -0.00086 1.01547 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.98861 -0.00018 -0.00152 -0.00190 -0.00342 0.98519 D13 -2.15299 -0.00018 -0.00152 -0.00190 -0.00342 -2.15640 D14 -0.98861 0.00018 0.00152 0.00190 0.00342 -0.98519 D15 2.15299 0.00018 0.00152 0.00190 0.00342 2.15640 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.98887 0.00016 0.00164 0.00172 0.00336 -0.98551 D18 0.98887 -0.00016 -0.00164 -0.00172 -0.00336 0.98551 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.15272 0.00016 0.00164 0.00172 0.00336 2.15608 D21 -2.15272 -0.00016 -0.00164 -0.00172 -0.00336 -2.15608 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.00716 0.00019 0.00137 0.00310 0.00446 -1.00270 D24 1.00716 -0.00019 -0.00137 -0.00310 -0.00446 1.00270 D25 1.01221 -0.00001 -0.00051 -0.00085 -0.00136 1.01085 D26 -3.13655 0.00018 0.00086 0.00225 0.00311 -3.13344 D27 -1.12223 -0.00020 -0.00188 -0.00395 -0.00582 -1.12804 D28 -1.01221 0.00001 0.00051 0.00085 0.00136 -1.01085 D29 1.12223 0.00020 0.00188 0.00395 0.00582 1.12804 D30 3.13655 -0.00018 -0.00086 -0.00225 -0.00311 3.13344 D31 -1.04821 0.00004 -0.00022 0.00102 0.00080 -1.04742 D32 1.04821 -0.00004 0.00022 -0.00102 -0.00080 1.04742 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.11121 -0.00010 -0.00137 -0.00146 -0.00283 3.10838 D35 -1.07555 -0.00017 -0.00093 -0.00349 -0.00443 -1.07997 D36 1.01783 -0.00014 -0.00115 -0.00248 -0.00363 1.01420 D37 1.07555 0.00017 0.00093 0.00349 0.00443 1.07997 D38 -3.11121 0.00010 0.00137 0.00146 0.00283 -3.10838 D39 -1.01783 0.00014 0.00115 0.00248 0.00363 -1.01420 Item Value Threshold Converged? Maximum Force 0.001986 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.014982 0.001800 NO RMS Displacement 0.005271 0.001200 NO Predicted change in Energy=-3.620046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118269 0.000000 -0.031903 2 6 0 0.058248 0.000000 1.485399 3 6 0 1.518196 0.000000 1.931309 4 6 0 1.770342 0.000000 3.436288 5 6 0 3.251587 0.000000 3.820390 6 6 0 3.467426 0.000000 5.336686 7 1 0 3.018391 0.884787 5.805169 8 1 0 3.018391 -0.884787 5.805169 9 1 0 4.535004 0.000000 5.583946 10 1 0 3.736626 -0.873763 3.370008 11 1 0 3.736626 0.873763 3.370008 12 1 0 1.256249 0.872708 3.868149 13 1 0 1.256249 -0.872708 3.868149 14 8 0 2.432103 0.000000 1.127376 15 1 0 -0.433867 0.872541 1.940162 16 1 0 -0.433867 -0.872541 1.940162 17 1 0 0.351498 0.880798 -0.479550 18 1 0 0.351498 -0.880798 -0.479550 19 1 0 -1.180598 0.000000 -0.297767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527536 0.000000 3 C 2.555821 1.526527 0.000000 4 C 3.949076 2.595618 1.525955 0.000000 5 C 5.118212 3.955957 2.563839 1.530235 0.000000 6 C 6.455924 5.143433 3.923785 2.547863 1.531581 7 H 6.685275 5.310904 4.247378 2.819942 2.185538 8 H 6.685275 5.310904 4.247378 2.819942 2.185538 9 H 7.293196 6.069549 4.737392 3.500827 2.181121 10 H 5.215043 4.224414 2.784734 2.152702 1.096161 11 H 5.215043 4.224414 2.784734 2.152702 1.096161 12 H 4.226266 2.806122 2.140463 1.101096 2.178364 13 H 4.226266 2.806122 2.140463 1.101096 2.178364 14 O 2.801486 2.400701 1.217183 2.401875 2.814939 15 H 2.179443 1.100143 2.138213 2.803258 4.228374 16 H 2.179443 1.100143 2.138213 2.803258 4.228374 17 H 1.094017 2.173206 2.819438 4.257077 5.260780 18 H 1.094017 2.173206 2.819438 4.257077 5.260780 19 H 1.095092 2.171271 3.500324 4.759329 6.050081 6 7 8 9 10 6 C 0.000000 7 H 1.097250 0.000000 8 H 1.097250 1.769575 0.000000 9 H 1.095838 1.769718 1.769718 0.000000 10 H 2.168814 3.088425 2.538896 2.510456 0.000000 11 H 2.168814 2.538896 3.088425 2.510456 1.747527 12 H 2.794194 2.618652 3.153725 3.802079 3.074178 13 H 2.794194 3.153725 2.618652 3.802079 2.529903 14 O 4.334765 4.796700 4.796700 4.927800 2.737634 15 H 5.245740 5.182327 5.472162 6.223195 4.742050 16 H 5.245740 5.472162 5.182327 6.223195 4.408794 17 H 6.656832 6.827154 7.051759 7.419131 5.418179 18 H 6.656832 7.051759 6.827154 7.419131 5.126230 19 H 7.304189 7.460575 7.460575 8.201381 6.196380 11 12 13 14 15 11 H 0.000000 12 H 2.529903 0.000000 13 H 3.074178 1.745415 0.000000 14 O 2.737634 3.107424 3.107424 0.000000 15 H 4.408794 2.563908 3.101534 3.104147 0.000000 16 H 4.742050 3.101534 2.563908 3.104147 1.745081 17 H 5.126230 4.440847 4.774499 2.772531 2.543988 18 H 5.418179 4.774499 4.440847 2.772531 3.089660 19 H 6.196380 4.904559 4.904559 3.883637 2.515405 16 17 18 19 16 H 0.000000 17 H 3.089660 0.000000 18 H 2.543988 1.761596 0.000000 19 H 2.515405 1.776561 1.776561 0.000000 Stoichiometry C6H12O Framework group CS[SG(C6H2O),X(H10)] Deg. of freedom 30 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 -0.728324 3.052939 0.000000 2 6 0 -1.165255 1.589225 0.000000 3 6 0 0.000000 0.603088 0.000000 4 6 0 -0.362582 -0.879164 0.000000 5 6 0 0.846644 -1.816925 0.000000 6 6 0 0.446238 -3.295239 0.000000 7 1 0 -0.151291 -3.548355 0.884787 8 1 0 -0.151291 -3.548355 -0.884787 9 1 0 1.329440 -3.943941 0.000000 10 1 0 1.470104 -1.594655 -0.873763 11 1 0 1.470104 -1.594655 0.873763 12 1 0 -1.005422 -1.072946 0.872708 13 1 0 -1.005422 -1.072946 -0.872708 14 8 0 1.157080 0.980844 0.000000 15 1 0 -1.796946 1.365724 0.872541 16 1 0 -1.796946 1.365724 -0.872541 17 1 0 -0.119974 3.278725 0.880798 18 1 0 -0.119974 3.278725 -0.880798 19 1 0 -1.599358 3.716659 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9288190 1.1120437 1.0053321 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.7059713018 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 4.52D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324168/Gau-4245.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001918 Ang= 0.22 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') 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") 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) = -311.098747342 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0098 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 -0.000005351 0.000000000 0.000126521 2 6 -0.000074541 0.000000000 -0.000171613 3 6 -0.000185521 0.000000000 0.000159788 4 6 0.000182096 0.000000000 -0.000034352 5 6 -0.000091863 0.000000000 0.000198341 6 6 0.000055613 0.000000000 -0.000073826 7 1 0.000005204 0.000000634 0.000046356 8 1 0.000005204 -0.000000634 0.000046356 9 1 -0.000059436 0.000000000 -0.000033829 10 1 0.000040169 -0.000005135 -0.000064994 11 1 0.000040169 0.000005135 -0.000064994 12 1 -0.000016239 -0.000000798 0.000011531 13 1 -0.000016239 0.000000798 0.000011531 14 8 0.000129150 0.000000000 -0.000088462 15 1 -0.000020213 0.000001193 0.000022807 16 1 -0.000020213 -0.000001193 0.000022807 17 1 -0.000009681 -0.000000557 -0.000044669 18 1 -0.000009681 0.000000557 -0.000044669 19 1 0.000051376 0.000000000 -0.000024629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198341 RMS 0.000067147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232230 RMS 0.000045105 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.67D-05 DEPred=-3.62D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 8.4853D-01 8.0891D-02 Trust test= 1.01D+00 RLast= 2.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.00369 0.00673 0.00673 Eigenvalues --- 0.00673 0.03501 0.03884 0.03926 0.04425 Eigenvalues --- 0.05247 0.05310 0.05468 0.05479 0.05536 Eigenvalues --- 0.05584 0.08291 0.09090 0.09749 0.12229 Eigenvalues --- 0.13001 0.13046 0.15308 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16319 0.21459 0.21905 Eigenvalues --- 0.23355 0.25000 0.25831 0.29218 0.29423 Eigenvalues --- 0.29443 0.31655 0.34380 0.34681 0.34798 Eigenvalues --- 0.34807 0.34811 0.34811 0.34811 0.34812 Eigenvalues --- 0.34813 0.34814 0.34816 0.34866 0.35298 Eigenvalues --- 1.02265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.70627429D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04145 -0.04145 Iteration 1 RMS(Cart)= 0.00109671 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.10D-10 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88662 -0.00001 -0.00026 0.00006 -0.00021 2.88642 R2 2.06739 0.00001 0.00002 0.00004 0.00006 2.06745 R3 2.06739 0.00001 0.00002 0.00004 0.00006 2.06745 R4 2.06942 -0.00004 -0.00001 -0.00013 -0.00014 2.06929 R5 2.88472 0.00011 -0.00009 0.00040 0.00031 2.88503 R6 2.07897 0.00002 0.00001 0.00006 0.00008 2.07904 R7 2.07897 0.00002 0.00001 0.00006 0.00008 2.07904 R8 2.88364 0.00007 -0.00011 0.00026 0.00015 2.88379 R9 2.30014 0.00016 -0.00009 0.00022 0.00014 2.30028 R10 2.89173 0.00000 -0.00026 0.00013 -0.00013 2.89160 R11 2.08077 0.00001 0.00002 0.00004 0.00006 2.08083 R12 2.08077 0.00001 0.00002 0.00004 0.00006 2.08083 R13 2.89427 -0.00001 -0.00026 0.00008 -0.00019 2.89408 R14 2.07144 0.00005 0.00004 0.00013 0.00017 2.07161 R15 2.07144 0.00005 0.00004 0.00013 0.00017 2.07161 R16 2.07350 0.00002 0.00000 0.00007 0.00007 2.07357 R17 2.07350 0.00002 0.00000 0.00007 0.00007 2.07357 R18 2.07083 -0.00007 0.00001 -0.00020 -0.00019 2.07064 A1 1.93565 0.00004 -0.00002 0.00033 0.00031 1.93596 A2 1.93565 0.00004 -0.00002 0.00033 0.00031 1.93596 A3 1.93184 0.00003 0.00026 -0.00001 0.00025 1.93209 A4 1.87170 -0.00004 -0.00011 -0.00019 -0.00030 1.87140 A5 1.89358 -0.00004 -0.00006 -0.00024 -0.00030 1.89328 A6 1.89358 -0.00004 -0.00006 -0.00024 -0.00030 1.89328 A7 1.98304 -0.00005 0.00002 -0.00029 -0.00026 1.98278 A8 1.93789 0.00002 0.00013 0.00008 0.00021 1.93810 A9 1.93789 0.00002 0.00013 0.00008 0.00021 1.93810 A10 1.88290 0.00002 -0.00006 0.00013 0.00007 1.88297 A11 1.88290 0.00002 -0.00006 0.00013 0.00007 1.88297 A12 1.83182 -0.00002 -0.00019 -0.00011 -0.00030 1.83152 A13 2.03323 0.00023 0.00009 0.00081 0.00091 2.03413 A14 2.12370 -0.00009 -0.00007 -0.00029 -0.00036 2.12334 A15 2.12626 -0.00014 -0.00002 -0.00052 -0.00055 2.12572 A16 1.99052 -0.00001 -0.00003 -0.00005 -0.00008 1.99044 A17 1.88564 0.00000 -0.00002 0.00004 0.00002 1.88566 A18 1.88564 0.00000 -0.00002 0.00004 0.00002 1.88566 A19 1.93210 0.00001 0.00013 0.00002 0.00015 1.93225 A20 1.93210 0.00001 0.00013 0.00002 0.00015 1.93225 A21 1.83006 -0.00001 -0.00022 -0.00006 -0.00029 1.82977 A22 1.96591 0.00010 0.00026 0.00043 0.00069 1.96660 A23 1.90201 -0.00004 -0.00004 -0.00012 -0.00016 1.90185 A24 1.90201 -0.00004 -0.00004 -0.00012 -0.00016 1.90185 A25 1.92241 -0.00001 0.00003 0.00014 0.00017 1.92258 A26 1.92241 -0.00001 0.00003 0.00014 0.00017 1.92258 A27 1.84499 -0.00001 -0.00028 -0.00053 -0.00081 1.84419 A28 1.94446 0.00006 0.00002 0.00042 0.00044 1.94490 A29 1.94446 0.00006 0.00002 0.00042 0.00044 1.94490 A30 1.93979 -0.00005 0.00011 -0.00049 -0.00038 1.93941 A31 1.87597 -0.00005 -0.00007 -0.00014 -0.00022 1.87575 A32 1.87795 -0.00001 -0.00004 -0.00011 -0.00015 1.87780 A33 1.87795 -0.00001 -0.00004 -0.00011 -0.00015 1.87780 D1 -1.03888 0.00000 0.00008 -0.00009 -0.00001 -1.03889 D2 1.08724 0.00000 0.00012 -0.00007 0.00005 1.08729 D3 3.11819 0.00000 0.00005 -0.00011 -0.00007 3.11813 D4 1.03888 0.00000 -0.00008 0.00009 0.00001 1.03889 D5 -3.11819 0.00000 -0.00005 0.00011 0.00007 -3.11813 D6 -1.08724 0.00000 -0.00012 0.00007 -0.00005 -1.08729 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01547 0.00000 0.00004 0.00002 0.00006 -1.01542 D9 1.01547 0.00000 -0.00004 -0.00002 -0.00006 1.01542 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.98519 0.00000 -0.00014 0.00000 -0.00014 0.98505 D13 -2.15640 0.00000 -0.00014 0.00000 -0.00014 -2.15654 D14 -0.98519 0.00000 0.00014 0.00000 0.00014 -0.98505 D15 2.15640 0.00000 0.00014 0.00000 0.00014 2.15654 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.98551 0.00001 0.00014 0.00002 0.00016 -0.98536 D18 0.98551 -0.00001 -0.00014 -0.00002 -0.00016 0.98536 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.15608 0.00001 0.00014 0.00002 0.00016 2.15624 D21 -2.15608 -0.00001 -0.00014 -0.00002 -0.00016 -2.15624 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.00270 0.00003 0.00018 0.00038 0.00056 -1.00214 D24 1.00270 -0.00003 -0.00018 -0.00038 -0.00056 1.00214 D25 1.01085 0.00000 -0.00006 -0.00003 -0.00008 1.01077 D26 -3.13344 0.00002 0.00013 0.00035 0.00048 -3.13296 D27 -1.12804 -0.00003 -0.00024 -0.00041 -0.00065 -1.12869 D28 -1.01085 0.00000 0.00006 0.00003 0.00008 -1.01077 D29 1.12804 0.00003 0.00024 0.00041 0.00065 1.12869 D30 3.13344 -0.00002 -0.00013 -0.00035 -0.00048 3.13296 D31 -1.04742 -0.00001 0.00003 -0.00019 -0.00016 -1.04757 D32 1.04742 0.00001 -0.00003 0.00019 0.00016 1.04757 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.10838 -0.00002 -0.00012 -0.00043 -0.00055 3.10783 D35 -1.07997 -0.00001 -0.00018 -0.00005 -0.00023 -1.08021 D36 1.01420 -0.00001 -0.00015 -0.00024 -0.00039 1.01381 D37 1.07997 0.00001 0.00018 0.00005 0.00023 1.08021 D38 -3.10838 0.00002 0.00012 0.00043 0.00055 -3.10783 D39 -1.01420 0.00001 0.00015 0.00024 0.00039 -1.01381 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003111 0.001800 NO RMS Displacement 0.001097 0.001200 YES Predicted change in Energy=-4.298923D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117626 0.000000 -0.032287 2 6 0 0.057430 0.000000 1.485075 3 6 0 1.517227 0.000000 1.932042 4 6 0 1.769712 0.000000 3.437043 5 6 0 3.251004 0.000000 3.820692 6 6 0 3.468318 0.000000 5.336676 7 1 0 3.020018 0.884745 5.806025 8 1 0 3.020018 -0.884745 5.806025 9 1 0 4.536133 0.000000 5.582457 10 1 0 3.735922 -0.873569 3.369583 11 1 0 3.735922 0.873569 3.369583 12 1 0 1.255571 0.872637 3.869070 13 1 0 1.255571 -0.872637 3.869070 14 8 0 2.431454 0.000000 1.128364 15 1 0 -0.435116 0.872472 1.939599 16 1 0 -0.435116 -0.872472 1.939599 17 1 0 0.352477 0.880726 -0.479801 18 1 0 0.352477 -0.880726 -0.479801 19 1 0 -1.179563 0.000000 -0.299413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527427 0.000000 3 C 2.555647 1.526691 0.000000 4 C 3.949468 2.596553 1.526033 0.000000 5 C 5.117921 3.956516 2.563782 1.530167 0.000000 6 C 6.456374 5.144802 3.924066 2.548307 1.531481 7 H 6.686813 5.313220 4.248400 2.821013 2.185790 8 H 6.686813 5.313220 4.248400 2.821013 2.185790 9 H 7.292655 6.070199 4.737016 3.500841 2.180682 10 H 5.213988 4.224428 2.784287 2.152592 1.096251 11 H 5.213988 4.224428 2.784287 2.152592 1.096251 12 H 4.227026 2.807217 2.140569 1.101128 2.178437 13 H 4.227026 2.807217 2.140569 1.101128 2.178437 14 O 2.800879 2.400674 1.217255 2.401646 2.814301 15 H 2.179528 1.100182 2.138436 2.804427 4.229326 16 H 2.179528 1.100182 2.138436 2.804427 4.229326 17 H 1.094050 2.173355 2.819452 4.257453 5.260359 18 H 1.094050 2.173355 2.819452 4.257453 5.260359 19 H 1.095019 2.171302 3.500296 4.760182 6.050222 6 7 8 9 10 6 C 0.000000 7 H 1.097286 0.000000 8 H 1.097286 1.769491 0.000000 9 H 1.095736 1.769566 1.769566 0.000000 10 H 2.168915 3.088760 2.539468 2.510034 0.000000 11 H 2.168915 2.539468 3.088760 2.510034 1.747138 12 H 2.794926 2.620156 3.154910 3.802535 3.074225 13 H 2.794926 3.154910 2.620156 3.802535 2.530144 14 O 4.334164 4.796843 4.796843 4.926319 2.736388 15 H 5.247679 5.185302 5.474944 6.224543 4.742475 16 H 5.247679 5.474944 5.185302 6.224543 4.409355 17 H 6.656993 6.828426 7.052963 7.418196 5.416919 18 H 6.656993 7.052963 6.828426 7.418196 5.124989 19 H 7.305361 7.462951 7.462951 8.201560 6.195696 11 12 13 14 15 11 H 0.000000 12 H 2.530144 0.000000 13 H 3.074225 1.745273 0.000000 14 O 2.736388 3.107357 3.107357 0.000000 15 H 4.409355 2.565401 3.102690 3.104277 0.000000 16 H 4.742475 3.102690 2.565401 3.104277 1.744944 17 H 5.124989 4.441658 4.775201 2.772007 2.544380 18 H 5.416919 4.775201 4.441658 2.772007 3.089904 19 H 6.195696 4.905877 4.905877 3.883040 2.515668 16 17 18 19 16 H 0.000000 17 H 3.089904 0.000000 18 H 2.544380 1.761452 0.000000 19 H 2.515668 1.776335 1.776335 0.000000 Stoichiometry C6H12O Framework group CS[SG(C6H2O),X(H10)] Deg. of freedom 30 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 -0.722750 3.054235 0.000000 2 6 0 -1.163226 1.591699 0.000000 3 6 0 0.000000 0.602916 0.000000 4 6 0 -0.364487 -0.878950 0.000000 5 6 0 0.843562 -1.818113 0.000000 6 6 0 0.442431 -3.296128 0.000000 7 1 0 -0.155142 -3.549440 0.884745 8 1 0 -0.155142 -3.549440 -0.884745 9 1 0 1.325471 -3.944880 0.000000 10 1 0 1.467530 -1.596057 -0.873569 11 1 0 1.467530 -1.596057 0.873569 12 1 0 -1.007726 -1.071906 0.872637 13 1 0 -1.007726 -1.071906 -0.872637 14 8 0 1.157835 0.978586 0.000000 15 1 0 -1.795551 1.369530 0.872472 16 1 0 -1.795551 1.369530 -0.872472 17 1 0 -0.113809 3.278861 0.880726 18 1 0 -0.113809 3.278861 -0.880726 19 1 0 -1.591935 3.720257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9331322 1.1118484 1.0052354 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.6996559311 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 4.52D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324168/Gau-4245.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000748 Ang= 0.09 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') 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") 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) = -311.098747656 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0098 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 0.000013371 0.000000000 0.000001483 2 6 -0.000013549 0.000000000 -0.000011417 3 6 -0.000060600 0.000000000 0.000075444 4 6 0.000003120 0.000000000 -0.000011367 5 6 0.000003915 0.000000000 0.000022798 6 6 0.000003409 0.000000000 -0.000010141 7 1 0.000000327 -0.000002889 0.000000592 8 1 0.000000327 0.000002889 0.000000592 9 1 0.000006409 0.000000000 -0.000006031 10 1 0.000002388 0.000000045 -0.000000186 11 1 0.000002388 -0.000000045 -0.000000186 12 1 0.000001326 0.000002239 0.000002008 13 1 0.000001326 -0.000002239 0.000002008 14 8 0.000050043 0.000000000 -0.000055255 15 1 0.000001660 0.000001078 -0.000004571 16 1 0.000001660 -0.000001078 -0.000004571 17 1 -0.000003516 -0.000002989 0.000000504 18 1 -0.000003516 0.000002989 0.000000504 19 1 -0.000010487 0.000000000 -0.000002205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075444 RMS 0.000017035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074349 RMS 0.000010610 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.15D-07 DEPred=-4.30D-07 R= 7.32D-01 Trust test= 7.32D-01 RLast= 2.76D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.00369 0.00673 0.00673 Eigenvalues --- 0.00673 0.03496 0.03884 0.03927 0.04414 Eigenvalues --- 0.05246 0.05315 0.05470 0.05480 0.05533 Eigenvalues --- 0.05584 0.08372 0.09118 0.09748 0.12235 Eigenvalues --- 0.13000 0.13046 0.15273 0.15924 0.16000 Eigenvalues --- 0.16000 0.16009 0.16256 0.20662 0.21928 Eigenvalues --- 0.22597 0.24821 0.25227 0.29188 0.29442 Eigenvalues --- 0.29483 0.31640 0.34148 0.34609 0.34788 Eigenvalues --- 0.34807 0.34811 0.34811 0.34812 0.34812 Eigenvalues --- 0.34814 0.34814 0.34828 0.34962 0.35332 Eigenvalues --- 1.00987 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.58486631D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14676 -0.15245 0.00569 Iteration 1 RMS(Cart)= 0.00022708 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.96D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88642 0.00000 0.00001 -0.00001 0.00000 2.88641 R2 2.06745 0.00000 0.00001 -0.00002 -0.00001 2.06745 R3 2.06745 0.00000 0.00001 -0.00002 -0.00001 2.06745 R4 2.06929 0.00001 -0.00002 0.00005 0.00003 2.06932 R5 2.88503 0.00002 0.00006 -0.00001 0.00005 2.88508 R6 2.07904 0.00000 0.00001 -0.00002 -0.00001 2.07904 R7 2.07904 0.00000 0.00001 -0.00002 -0.00001 2.07904 R8 2.88379 0.00001 0.00004 -0.00001 0.00002 2.88381 R9 2.30028 0.00007 0.00003 0.00005 0.00008 2.30036 R10 2.89160 0.00002 0.00002 0.00004 0.00005 2.89165 R11 2.08083 0.00000 0.00001 0.00000 0.00001 2.08084 R12 2.08083 0.00000 0.00001 0.00000 0.00001 2.08084 R13 2.89408 -0.00001 0.00001 -0.00006 -0.00005 2.89403 R14 2.07161 0.00000 0.00002 -0.00001 0.00001 2.07162 R15 2.07161 0.00000 0.00002 -0.00001 0.00001 2.07162 R16 2.07357 0.00000 0.00001 -0.00001 0.00000 2.07357 R17 2.07357 0.00000 0.00001 -0.00001 0.00000 2.07357 R18 2.07064 0.00000 -0.00003 0.00004 0.00001 2.07065 A1 1.93596 0.00000 0.00005 -0.00003 0.00002 1.93598 A2 1.93596 0.00000 0.00005 -0.00003 0.00002 1.93598 A3 1.93209 0.00000 0.00000 0.00000 0.00000 1.93209 A4 1.87140 0.00000 -0.00003 0.00002 -0.00001 1.87139 A5 1.89328 0.00000 -0.00004 0.00002 -0.00001 1.89327 A6 1.89328 0.00000 -0.00004 0.00002 -0.00001 1.89327 A7 1.98278 0.00000 -0.00004 0.00000 -0.00004 1.98274 A8 1.93810 0.00000 0.00001 -0.00003 -0.00002 1.93808 A9 1.93810 0.00000 0.00001 -0.00003 -0.00002 1.93808 A10 1.88297 0.00000 0.00002 0.00000 0.00002 1.88299 A11 1.88297 0.00000 0.00002 0.00000 0.00002 1.88299 A12 1.83152 0.00000 -0.00002 0.00007 0.00005 1.83157 A13 2.03413 0.00004 0.00012 0.00008 0.00020 2.03434 A14 2.12334 -0.00003 -0.00004 -0.00010 -0.00014 2.12320 A15 2.12572 -0.00001 -0.00008 0.00001 -0.00006 2.12565 A16 1.99044 0.00000 -0.00001 -0.00003 -0.00003 1.99041 A17 1.88566 0.00000 0.00001 0.00002 0.00002 1.88568 A18 1.88566 0.00000 0.00001 0.00002 0.00002 1.88568 A19 1.93225 0.00000 0.00000 -0.00001 -0.00001 1.93225 A20 1.93225 0.00000 0.00000 -0.00001 -0.00001 1.93225 A21 1.82977 0.00000 -0.00001 0.00002 0.00000 1.82978 A22 1.96660 0.00002 0.00007 0.00006 0.00013 1.96673 A23 1.90185 -0.00001 -0.00002 0.00001 -0.00001 1.90184 A24 1.90185 -0.00001 -0.00002 0.00001 -0.00001 1.90184 A25 1.92258 -0.00001 0.00002 -0.00006 -0.00004 1.92254 A26 1.92258 -0.00001 0.00002 -0.00006 -0.00004 1.92254 A27 1.84419 0.00000 -0.00008 0.00003 -0.00005 1.84414 A28 1.94490 0.00000 0.00006 -0.00003 0.00003 1.94493 A29 1.94490 0.00000 0.00006 -0.00003 0.00003 1.94493 A30 1.93941 -0.00001 -0.00007 -0.00001 -0.00008 1.93933 A31 1.87575 0.00000 -0.00002 0.00000 -0.00002 1.87573 A32 1.87780 0.00000 -0.00002 0.00004 0.00002 1.87782 A33 1.87780 0.00000 -0.00002 0.00004 0.00002 1.87782 D1 -1.03889 0.00000 -0.00001 0.00001 -0.00001 -1.03889 D2 1.08729 0.00000 -0.00001 -0.00001 -0.00002 1.08726 D3 3.11813 0.00000 -0.00002 0.00003 0.00001 3.11814 D4 1.03889 0.00000 0.00001 -0.00001 0.00001 1.03889 D5 -3.11813 0.00000 0.00002 -0.00003 -0.00001 -3.11814 D6 -1.08729 0.00000 0.00001 0.00001 0.00002 -1.08726 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01542 0.00000 0.00000 -0.00002 -0.00002 -1.01544 D9 1.01542 0.00000 0.00000 0.00002 0.00002 1.01544 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.98505 0.00000 0.00000 0.00004 0.00004 0.98509 D13 -2.15654 0.00000 0.00000 0.00004 0.00004 -2.15650 D14 -0.98505 0.00000 0.00000 -0.00004 -0.00004 -0.98509 D15 2.15654 0.00000 0.00000 -0.00004 -0.00004 2.15650 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.98536 0.00000 0.00000 -0.00002 -0.00001 -0.98537 D18 0.98536 0.00000 0.00000 0.00002 0.00001 0.98537 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.15624 0.00000 0.00000 -0.00002 -0.00001 2.15622 D21 -2.15624 0.00000 0.00000 0.00002 0.00001 -2.15622 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.00214 0.00000 0.00006 -0.00002 0.00003 -1.00210 D24 1.00214 0.00000 -0.00006 0.00002 -0.00003 1.00210 D25 1.01077 0.00000 0.00000 0.00000 0.00000 1.01077 D26 -3.13296 0.00000 0.00005 -0.00002 0.00003 -3.13293 D27 -1.12869 0.00000 -0.00006 0.00003 -0.00003 -1.12872 D28 -1.01077 0.00000 0.00000 0.00000 0.00000 -1.01077 D29 1.12869 0.00000 0.00006 -0.00003 0.00003 1.12872 D30 3.13296 0.00000 -0.00005 0.00002 -0.00003 3.13293 D31 -1.04757 0.00000 -0.00003 0.00002 -0.00001 -1.04758 D32 1.04757 0.00000 0.00003 -0.00002 0.00001 1.04758 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.10783 0.00000 -0.00006 0.00001 -0.00006 3.10777 D35 -1.08021 0.00000 -0.00001 -0.00004 -0.00005 -1.08025 D36 1.01381 0.00000 -0.00004 -0.00001 -0.00005 1.01376 D37 1.08021 0.00000 0.00001 0.00004 0.00005 1.08025 D38 -3.10783 0.00000 0.00006 -0.00001 0.00006 -3.10777 D39 -1.01381 0.00000 0.00004 0.00001 0.00005 -1.01376 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-1.455533D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 -DE/DX = 0.0 ! ! R2 R(1,17) 1.094 -DE/DX = 0.0 ! ! R3 R(1,18) 1.094 -DE/DX = 0.0 ! ! R4 R(1,19) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.526 -DE/DX = 0.0 ! ! R9 R(3,14) 1.2173 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.5302 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1011 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1011 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5315 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0963 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0973 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0973 -DE/DX = 0.0 ! ! R18 R(6,9) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.9223 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.9223 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7006 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.2234 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.477 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.477 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6048 -DE/DX = 0.0 ! ! A8 A(1,2,15) 111.0451 -DE/DX = 0.0 ! ! A9 A(1,2,16) 111.0451 -DE/DX = 0.0 ! ! A10 A(3,2,15) 107.8861 -DE/DX = 0.0 ! ! A11 A(3,2,16) 107.8861 -DE/DX = 0.0 ! ! A12 A(15,2,16) 104.9382 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5472 -DE/DX = 0.0 ! ! A14 A(2,3,14) 121.6582 -DE/DX = 0.0 ! ! A15 A(4,3,14) 121.7945 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.0438 -DE/DX = 0.0 ! ! A17 A(3,4,12) 108.0405 -DE/DX = 0.0 ! ! A18 A(3,4,13) 108.0405 -DE/DX = 0.0 ! ! A19 A(5,4,12) 110.7099 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.7099 -DE/DX = 0.0 ! ! A21 A(12,4,13) 104.8383 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.678 -DE/DX = 0.0 ! ! A23 A(4,5,10) 108.968 -DE/DX = 0.0 ! ! A24 A(4,5,11) 108.968 -DE/DX = 0.0 ! ! A25 A(6,5,10) 110.1556 -DE/DX = 0.0 ! ! A26 A(6,5,11) 110.1556 -DE/DX = 0.0 ! ! A27 A(10,5,11) 105.6643 -DE/DX = 0.0 ! ! A28 A(5,6,7) 111.4344 -DE/DX = 0.0 ! ! A29 A(5,6,8) 111.4344 -DE/DX = 0.0 ! ! A30 A(5,6,9) 111.1198 -DE/DX = 0.0 ! ! A31 A(7,6,8) 107.4727 -DE/DX = 0.0 ! ! A32 A(7,6,9) 107.5897 -DE/DX = 0.0 ! ! A33 A(8,6,9) 107.5897 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -59.5238 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) 62.2969 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 178.6554 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 59.5238 -DE/DX = 0.0 ! ! D5 D(18,1,2,15) -178.6554 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) -62.2969 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(19,1,2,15) -58.1792 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) 58.1792 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) 0.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,4) 56.4391 -DE/DX = 0.0 ! ! D13 D(15,2,3,14) -123.5609 -DE/DX = 0.0 ! ! D14 D(16,2,3,4) -56.4391 -DE/DX = 0.0 ! ! D15 D(16,2,3,14) 123.5609 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) -56.4567 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 56.4567 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 0.0 -DE/DX = 0.0 ! ! D20 D(14,3,4,12) 123.5433 -DE/DX = 0.0 ! ! D21 D(14,3,4,13) -123.5433 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) -57.4182 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 57.4182 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 57.9127 -DE/DX = 0.0 ! ! D26 D(12,4,5,10) -179.5055 -DE/DX = 0.0 ! ! D27 D(12,4,5,11) -64.6691 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) -57.9127 -DE/DX = 0.0 ! ! D29 D(13,4,5,10) 64.6691 -DE/DX = 0.0 ! ! D30 D(13,4,5,11) 179.5055 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -60.0216 -DE/DX = 0.0 ! ! D32 D(4,5,6,8) 60.0216 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 178.0654 -DE/DX = 0.0 ! ! D35 D(10,5,6,8) -61.8914 -DE/DX = 0.0 ! ! D36 D(10,5,6,9) 58.087 -DE/DX = 0.0 ! ! D37 D(11,5,6,7) 61.8914 -DE/DX = 0.0 ! ! D38 D(11,5,6,8) -178.0654 -DE/DX = 0.0 ! ! D39 D(11,5,6,9) -58.087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117626 0.000000 -0.032287 2 6 0 0.057430 0.000000 1.485075 3 6 0 1.517227 0.000000 1.932042 4 6 0 1.769712 0.000000 3.437043 5 6 0 3.251004 0.000000 3.820692 6 6 0 3.468318 0.000000 5.336676 7 1 0 3.020018 0.884745 5.806025 8 1 0 3.020018 -0.884745 5.806025 9 1 0 4.536133 0.000000 5.582457 10 1 0 3.735922 -0.873569 3.369583 11 1 0 3.735922 0.873569 3.369583 12 1 0 1.255571 0.872637 3.869070 13 1 0 1.255571 -0.872637 3.869070 14 8 0 2.431454 0.000000 1.128364 15 1 0 -0.435116 0.872472 1.939599 16 1 0 -0.435116 -0.872472 1.939599 17 1 0 0.352477 0.880726 -0.479801 18 1 0 0.352477 -0.880726 -0.479801 19 1 0 -1.179563 0.000000 -0.299413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527427 0.000000 3 C 2.555647 1.526691 0.000000 4 C 3.949468 2.596553 1.526033 0.000000 5 C 5.117921 3.956516 2.563782 1.530167 0.000000 6 C 6.456374 5.144802 3.924066 2.548307 1.531481 7 H 6.686813 5.313220 4.248400 2.821013 2.185790 8 H 6.686813 5.313220 4.248400 2.821013 2.185790 9 H 7.292655 6.070199 4.737016 3.500841 2.180682 10 H 5.213988 4.224428 2.784287 2.152592 1.096251 11 H 5.213988 4.224428 2.784287 2.152592 1.096251 12 H 4.227026 2.807217 2.140569 1.101128 2.178437 13 H 4.227026 2.807217 2.140569 1.101128 2.178437 14 O 2.800879 2.400674 1.217255 2.401646 2.814301 15 H 2.179528 1.100182 2.138436 2.804427 4.229326 16 H 2.179528 1.100182 2.138436 2.804427 4.229326 17 H 1.094050 2.173355 2.819452 4.257453 5.260359 18 H 1.094050 2.173355 2.819452 4.257453 5.260359 19 H 1.095019 2.171302 3.500296 4.760182 6.050222 6 7 8 9 10 6 C 0.000000 7 H 1.097286 0.000000 8 H 1.097286 1.769491 0.000000 9 H 1.095736 1.769566 1.769566 0.000000 10 H 2.168915 3.088760 2.539468 2.510034 0.000000 11 H 2.168915 2.539468 3.088760 2.510034 1.747138 12 H 2.794926 2.620156 3.154910 3.802535 3.074225 13 H 2.794926 3.154910 2.620156 3.802535 2.530144 14 O 4.334164 4.796843 4.796843 4.926319 2.736388 15 H 5.247679 5.185302 5.474944 6.224543 4.742475 16 H 5.247679 5.474944 5.185302 6.224543 4.409355 17 H 6.656993 6.828426 7.052963 7.418196 5.416919 18 H 6.656993 7.052963 6.828426 7.418196 5.124989 19 H 7.305361 7.462951 7.462951 8.201560 6.195696 11 12 13 14 15 11 H 0.000000 12 H 2.530144 0.000000 13 H 3.074225 1.745273 0.000000 14 O 2.736388 3.107357 3.107357 0.000000 15 H 4.409355 2.565401 3.102690 3.104277 0.000000 16 H 4.742475 3.102690 2.565401 3.104277 1.744944 17 H 5.124989 4.441658 4.775201 2.772007 2.544380 18 H 5.416919 4.775201 4.441658 2.772007 3.089904 19 H 6.195696 4.905877 4.905877 3.883040 2.515668 16 17 18 19 16 H 0.000000 17 H 3.089904 0.000000 18 H 2.544380 1.761452 0.000000 19 H 2.515668 1.776335 1.776335 0.000000 Stoichiometry C6H12O Framework group CS[SG(C6H2O),X(H10)] Deg. of freedom 30 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 -0.722750 3.054235 0.000000 2 6 0 -1.163226 1.591699 0.000000 3 6 0 0.000000 0.602916 0.000000 4 6 0 -0.364487 -0.878950 0.000000 5 6 0 0.843562 -1.818113 0.000000 6 6 0 0.442431 -3.296128 0.000000 7 1 0 -0.155142 -3.549440 0.884745 8 1 0 -0.155142 -3.549440 -0.884745 9 1 0 1.325471 -3.944880 0.000000 10 1 0 1.467530 -1.596057 -0.873569 11 1 0 1.467530 -1.596057 0.873569 12 1 0 -1.007726 -1.071906 0.872637 13 1 0 -1.007726 -1.071906 -0.872637 14 8 0 1.157835 0.978586 0.000000 15 1 0 -1.795551 1.369530 0.872472 16 1 0 -1.795551 1.369530 -0.872472 17 1 0 -0.113809 3.278861 0.880726 18 1 0 -0.113809 3.278861 -0.880726 19 1 0 -1.591935 3.720257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9331322 1.1118484 1.0052354 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13571 -10.27071 -10.19426 -10.19189 -10.18099 Alpha occ. eigenvalues -- -10.17543 -10.17532 -1.03485 -0.79512 -0.77218 Alpha occ. eigenvalues -- -0.70804 -0.64246 -0.58944 -0.51844 -0.47841 Alpha occ. eigenvalues -- -0.47181 -0.44958 -0.43511 -0.40186 -0.40019 Alpha occ. eigenvalues -- -0.38791 -0.36179 -0.35839 -0.34706 -0.34132 Alpha occ. eigenvalues -- -0.33620 -0.33047 -0.24176 Alpha virt. eigenvalues -- -0.00817 0.08106 0.10630 0.12874 0.13553 Alpha virt. eigenvalues -- 0.15712 0.15728 0.16260 0.16892 0.18605 Alpha virt. eigenvalues -- 0.18976 0.19157 0.20262 0.20522 0.23543 Alpha virt. eigenvalues -- 0.25442 0.26905 0.32240 0.35104 0.49460 Alpha virt. eigenvalues -- 0.52756 0.53548 0.53684 0.54444 0.56784 Alpha virt. eigenvalues -- 0.58319 0.60507 0.63949 0.64383 0.67101 Alpha virt. eigenvalues -- 0.68475 0.71440 0.75797 0.77009 0.79931 Alpha virt. eigenvalues -- 0.81721 0.85275 0.86534 0.87446 0.88038 Alpha virt. eigenvalues -- 0.89347 0.90077 0.91557 0.92203 0.93868 Alpha virt. eigenvalues -- 0.94359 0.95723 0.95960 0.96941 0.98097 Alpha virt. eigenvalues -- 1.02836 1.06515 1.10864 1.13816 1.34707 Alpha virt. eigenvalues -- 1.37329 1.40738 1.43465 1.47557 1.52776 Alpha virt. eigenvalues -- 1.59742 1.67066 1.70876 1.75108 1.78959 Alpha virt. eigenvalues -- 1.79588 1.82908 1.88372 1.88535 1.90201 Alpha virt. eigenvalues -- 1.94696 1.94728 1.97813 1.99168 2.02319 Alpha virt. eigenvalues -- 2.07568 2.12586 2.13791 2.23174 2.28625 Alpha virt. eigenvalues -- 2.31024 2.31445 2.33136 2.34863 2.36554 Alpha virt. eigenvalues -- 2.43423 2.48778 2.60406 2.61369 2.62218 Alpha virt. eigenvalues -- 2.67553 2.83755 2.98290 3.03474 3.96867 Alpha virt. eigenvalues -- 4.09340 4.18473 4.28750 4.37442 4.45866 Alpha virt. eigenvalues -- 4.54898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035837 0.341906 -0.026664 0.005857 -0.000150 0.000001 2 C 0.341906 5.301258 0.310499 -0.142274 0.005466 -0.000049 3 C -0.026664 0.310499 4.498680 0.311663 -0.023735 0.003809 4 C 0.005857 -0.142274 0.311663 5.326613 0.356316 -0.042246 5 C -0.000150 0.005466 -0.023735 0.356316 4.932799 0.356539 6 C 0.000001 -0.000049 0.003809 -0.042246 0.356539 5.083851 7 H 0.000000 -0.000001 -0.000007 -0.005024 -0.032971 0.375154 8 H 0.000000 -0.000001 -0.000007 -0.005024 -0.032971 0.375154 9 H 0.000000 0.000002 -0.000068 0.004026 -0.029016 0.375580 10 H -0.000002 0.000297 -0.002365 -0.041453 0.384957 -0.038535 11 H -0.000002 0.000297 -0.002365 -0.041453 0.384957 -0.038535 12 H -0.000057 0.002739 -0.027635 0.353893 -0.034743 -0.002380 13 H -0.000057 0.002739 -0.027635 0.353893 -0.034743 -0.002380 14 O 0.007456 -0.091284 0.593130 -0.091248 0.006983 0.000545 15 H -0.033029 0.358195 -0.029023 0.002979 -0.000059 -0.000004 16 H -0.033029 0.358195 -0.029023 0.002979 -0.000059 -0.000004 17 H 0.384095 -0.034941 -0.003846 0.000261 -0.000002 0.000000 18 H 0.384095 -0.034941 -0.003846 0.000261 -0.000002 0.000000 19 H 0.366144 -0.029378 0.004233 -0.000051 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000002 -0.000002 -0.000057 2 C -0.000001 -0.000001 0.000002 0.000297 0.000297 0.002739 3 C -0.000007 -0.000007 -0.000068 -0.002365 -0.002365 -0.027635 4 C -0.005024 -0.005024 0.004026 -0.041453 -0.041453 0.353893 5 C -0.032971 -0.032971 -0.029016 0.384957 0.384957 -0.034743 6 C 0.375154 0.375154 0.375580 -0.038535 -0.038535 -0.002380 7 H 0.582402 -0.033482 -0.030916 0.004942 -0.004214 0.004566 8 H -0.033482 0.582402 -0.030916 -0.004214 0.004942 -0.000329 9 H -0.030916 -0.030916 0.568951 -0.002482 -0.002482 -0.000036 10 H 0.004942 -0.004214 -0.002482 0.579263 -0.035149 0.005391 11 H -0.004214 0.004942 -0.002482 -0.035149 0.579263 -0.004669 12 H 0.004566 -0.000329 -0.000036 0.005391 -0.004669 0.582206 13 H -0.000329 0.004566 -0.000036 -0.004669 0.005391 -0.034793 14 O -0.000003 -0.000003 0.000005 0.003932 0.003932 0.001045 15 H -0.000001 0.000001 0.000000 -0.000004 -0.000009 0.001497 16 H 0.000001 -0.000001 0.000000 -0.000009 -0.000004 -0.000092 17 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000008 18 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000003 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.000057 0.007456 -0.033029 -0.033029 0.384095 0.384095 2 C 0.002739 -0.091284 0.358195 0.358195 -0.034941 -0.034941 3 C -0.027635 0.593130 -0.029023 -0.029023 -0.003846 -0.003846 4 C 0.353893 -0.091248 0.002979 0.002979 0.000261 0.000261 5 C -0.034743 0.006983 -0.000059 -0.000059 -0.000002 -0.000002 6 C -0.002380 0.000545 -0.000004 -0.000004 0.000000 0.000000 7 H -0.000329 -0.000003 -0.000001 0.000001 0.000000 0.000000 8 H 0.004566 -0.000003 0.000001 -0.000001 0.000000 0.000000 9 H -0.000036 0.000005 0.000000 0.000000 0.000000 0.000000 10 H -0.004669 0.003932 -0.000004 -0.000009 0.000000 -0.000002 11 H 0.005391 0.003932 -0.000009 -0.000004 -0.000002 0.000000 12 H -0.034793 0.001045 0.001497 -0.000092 -0.000008 -0.000003 13 H 0.582206 0.001045 -0.000092 0.001497 -0.000003 -0.000008 14 O 0.001045 7.999628 0.001083 0.001083 0.003600 0.003600 15 H -0.000092 0.001083 0.577141 -0.033889 -0.003728 0.004689 16 H 0.001497 0.001083 -0.033889 0.577141 0.004689 -0.003728 17 H -0.000003 0.003600 -0.003728 0.004689 0.548241 -0.028261 18 H -0.000008 0.003600 0.004689 -0.003728 -0.028261 0.548241 19 H -0.000004 0.000506 -0.002526 -0.002526 -0.030684 -0.030684 19 1 C 0.366144 2 C -0.029378 3 C 0.004233 4 C -0.000051 5 C 0.000001 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H -0.000004 13 H -0.000004 14 O 0.000506 15 H -0.002526 16 H -0.002526 17 H -0.030684 18 H -0.030684 19 H 0.585910 Mulliken charges: 1 1 C -0.432402 2 C -0.348726 3 C 0.454206 4 C -0.349967 5 C -0.239564 6 C -0.446500 7 H 0.139882 8 H 0.139882 9 H 0.147388 10 H 0.150103 11 H 0.150103 12 H 0.153412 13 H 0.153412 14 O -0.445032 15 H 0.156781 16 H 0.156781 17 H 0.160588 18 H 0.160588 19 H 0.139063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027837 2 C -0.035164 3 C 0.454206 4 C -0.043143 5 C 0.060643 6 C -0.019347 14 O -0.445032 Electronic spatial extent (au): = 1210.5678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3625 Y= -0.8053 Z= 0.0000 Tot= 2.4959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5178 YY= -44.8866 ZZ= -43.1865 XY= -2.9214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6542 YY= -0.0229 ZZ= 1.6771 XY= -2.9214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5520 YYY= 6.7809 ZZZ= 0.0000 XYY= -0.0636 XXY= -1.5109 XXZ= 0.0000 XZZ= 0.9395 YZZ= 1.7858 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.9593 YYYY= -1325.0898 ZZZZ= -75.5078 XXXY= 118.2461 XXXZ= 0.0000 YYYX= 116.7029 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -257.0815 XXZZ= -52.3216 YYZZ= -227.4378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 44.1924 N-N= 3.026996559311D+02 E-N=-1.327685141617D+03 KE= 3.080736925406D+02 Symmetry A' KE= 2.945368902851D+02 Symmetry A" KE= 1.353680225547D+01 B after Tr= -0.060886 0.000000 0.057465 Rot= 0.999998 0.000000 -0.001744 0.000000 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,5,B10,4,A9,3,D8,0 H,4,B11,3,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 O,3,B13,2,A12,1,D11,0 H,2,B14,1,A13,3,D12,0 H,2,B15,1,A14,3,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=1.52742654 B2=1.52669125 B3=1.52603348 B4=1.53016703 B5=1.53148123 B6=1.09728565 B7=1.09728565 B8=1.09573615 B9=1.0962514 B10=1.0962514 B11=1.10112789 B12=1.10112789 B13=1.21725492 B14=1.10018234 B15=1.10018234 B16=1.09404969 B17=1.09404969 B18=1.09501926 A1=113.6048195 A2=116.54723457 A3=114.04378872 A4=112.67800235 A5=111.4343814 A6=111.4343814 A7=111.1197725 A8=108.96800585 A9=108.96800585 A10=108.04047824 A11=108.04047824 A12=121.65821919 A13=111.0451223 A14=111.0451223 A15=110.92234315 A16=110.92234315 A17=110.70064566 D1=180. D2=180. D3=180. D4=-60.02160003 D5=60.02160003 D6=180. D7=-57.41817338 D8=57.41817338 D9=-56.45670378 D10=56.45670378 D11=0. D12=121.82075287 D13=-121.82075287 D14=-59.52381225 D15=59.52381225 D16=180. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C6H12O1\AVANAARTSEN\22-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\3-Hexanone\\0,1\C ,-0.1089672182,0.,-0.0384272435\C,0.0660892613,0.,1.4789346358\C,1.525 8861464,0.,1.9259013468\C,1.7783709681,0.,3.4309028756\C,3.2596626425, 0.,3.8145513012\C,3.4769767284,0.,5.330535916\H,3.0286768262,0.8847454 027,5.7998850115\H,3.0286768262,-0.8847454027,5.7998850115\H,4.5447921 167,0.,5.5763163303\H,3.7445806829,-0.8735687524,3.3634423693\H,3.7445 806829,0.8735687524,3.3634423693\H,1.2642301685,0.8726366918,3.8629295 721\H,1.2642301685,-0.8726366918,3.8629295721\O,2.4401133732,0.,1.1222 234731\H,-0.4264569805,0.8724719743,1.9334585956\H,-0.4264569805,-0.87 24719743,1.9334585956\H,0.3611358459,0.8807262418,-0.4859416153\H,0.36 11358459,-0.8807262418,-0.4859416153\H,-1.1709045092,0.,-0.3055533948\ \Version=EM64L-G09RevD.01\State=1-A'\HF=-311.0987477\RMSD=3.893e-09\RM SF=1.703e-05\Dipole=-0.7278669,0.,0.6591641\Quadrupole=0.5408464,1.246 8875,-1.787734,0.,1.9312527,0.\PG=CS [SG(C6H2O1),X(H10)]\\@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 2 minutes 3.9 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:50:41 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/324168/Gau-4245.chk" ---------- 3-Hexanone ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1176261978,0.,-0.0322869126 C,0,0.0574302817,0.,1.4850749666 C,0,1.5172271668,0.,1.9320416777 C,0,1.7697119885,0.,3.4370432064 C,0,3.2510036629,0.,3.8206916321 C,0,3.4683177488,0.,5.3366762468 H,0,3.0200178466,0.8847454027,5.8060253424 H,0,3.0200178466,-0.8847454027,5.8060253424 H,0,4.5361331371,0.,5.5824566612 H,0,3.7359217034,-0.8735687524,3.3695827001 H,0,3.7359217034,0.8735687524,3.3695827001 H,0,1.2555711889,0.8726366918,3.8690699029 H,0,1.2555711889,-0.8726366918,3.8690699029 O,0,2.4314543936,0.,1.1283638039 H,0,-0.4351159601,0.8724719743,1.9395989264 H,0,-0.4351159601,-0.8724719743,1.9395989264 H,0,0.3524768663,0.8807262418,-0.4798012844 H,0,0.3524768663,-0.8807262418,-0.4798012844 H,0,-1.1795634888,0.,-0.2994130639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.094 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.094 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5267 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.526 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.2173 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5302 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.1011 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.1011 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5315 calculate D2E/DX2 analytically ! ! R14 R(5,10) 1.0963 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0963 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0973 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0973 calculate D2E/DX2 analytically ! ! R18 R(6,9) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 110.9223 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 110.9223 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 110.7006 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 107.2234 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 108.477 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 108.477 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.6048 calculate D2E/DX2 analytically ! ! A8 A(1,2,15) 111.0451 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 111.0451 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 107.8861 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 107.8861 calculate D2E/DX2 analytically ! ! A12 A(15,2,16) 104.9382 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.5472 calculate D2E/DX2 analytically ! ! A14 A(2,3,14) 121.6582 calculate D2E/DX2 analytically ! ! A15 A(4,3,14) 121.7945 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 114.0438 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 108.0405 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 108.0405 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 110.7099 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 110.7099 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 104.8383 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.678 calculate D2E/DX2 analytically ! ! A23 A(4,5,10) 108.968 calculate D2E/DX2 analytically ! ! A24 A(4,5,11) 108.968 calculate D2E/DX2 analytically ! ! A25 A(6,5,10) 110.1556 calculate D2E/DX2 analytically ! ! A26 A(6,5,11) 110.1556 calculate D2E/DX2 analytically ! ! A27 A(10,5,11) 105.6643 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 111.4344 calculate D2E/DX2 analytically ! ! A29 A(5,6,8) 111.4344 calculate D2E/DX2 analytically ! ! A30 A(5,6,9) 111.1198 calculate D2E/DX2 analytically ! ! A31 A(7,6,8) 107.4727 calculate D2E/DX2 analytically ! ! A32 A(7,6,9) 107.5897 calculate D2E/DX2 analytically ! ! A33 A(8,6,9) 107.5897 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -59.5238 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,15) 62.2969 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,16) 178.6554 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,3) 59.5238 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,15) -178.6554 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,16) -62.2969 calculate D2E/DX2 analytically ! ! D7 D(19,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D8 D(19,1,2,15) -58.1792 calculate D2E/DX2 analytically ! ! D9 D(19,1,2,16) 58.1792 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,4) 56.4391 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,14) -123.5609 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,4) -56.4391 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,14) 123.5609 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,12) -56.4567 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) 56.4567 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D20 D(14,3,4,12) 123.5433 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,13) -123.5433 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,10) -57.4182 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 57.4182 calculate D2E/DX2 analytically ! ! D25 D(12,4,5,6) 57.9127 calculate D2E/DX2 analytically ! ! D26 D(12,4,5,10) -179.5055 calculate D2E/DX2 analytically ! ! D27 D(12,4,5,11) -64.6691 calculate D2E/DX2 analytically ! ! D28 D(13,4,5,6) -57.9127 calculate D2E/DX2 analytically ! ! D29 D(13,4,5,10) 64.6691 calculate D2E/DX2 analytically ! ! D30 D(13,4,5,11) 179.5055 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) -60.0216 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,8) 60.0216 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) 178.0654 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,8) -61.8914 calculate D2E/DX2 analytically ! ! D36 D(10,5,6,9) 58.087 calculate D2E/DX2 analytically ! ! D37 D(11,5,6,7) 61.8914 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,8) -178.0654 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,9) -58.087 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.117626 0.000000 -0.032287 2 6 0 0.057430 0.000000 1.485075 3 6 0 1.517227 0.000000 1.932042 4 6 0 1.769712 0.000000 3.437043 5 6 0 3.251004 0.000000 3.820692 6 6 0 3.468318 0.000000 5.336676 7 1 0 3.020018 0.884745 5.806025 8 1 0 3.020018 -0.884745 5.806025 9 1 0 4.536133 0.000000 5.582457 10 1 0 3.735922 -0.873569 3.369583 11 1 0 3.735922 0.873569 3.369583 12 1 0 1.255571 0.872637 3.869070 13 1 0 1.255571 -0.872637 3.869070 14 8 0 2.431454 0.000000 1.128364 15 1 0 -0.435116 0.872472 1.939599 16 1 0 -0.435116 -0.872472 1.939599 17 1 0 0.352477 0.880726 -0.479801 18 1 0 0.352477 -0.880726 -0.479801 19 1 0 -1.179563 0.000000 -0.299413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527427 0.000000 3 C 2.555647 1.526691 0.000000 4 C 3.949468 2.596553 1.526033 0.000000 5 C 5.117921 3.956516 2.563782 1.530167 0.000000 6 C 6.456374 5.144802 3.924066 2.548307 1.531481 7 H 6.686813 5.313220 4.248400 2.821013 2.185790 8 H 6.686813 5.313220 4.248400 2.821013 2.185790 9 H 7.292655 6.070199 4.737016 3.500841 2.180682 10 H 5.213988 4.224428 2.784287 2.152592 1.096251 11 H 5.213988 4.224428 2.784287 2.152592 1.096251 12 H 4.227026 2.807217 2.140569 1.101128 2.178437 13 H 4.227026 2.807217 2.140569 1.101128 2.178437 14 O 2.800879 2.400674 1.217255 2.401646 2.814301 15 H 2.179528 1.100182 2.138436 2.804427 4.229326 16 H 2.179528 1.100182 2.138436 2.804427 4.229326 17 H 1.094050 2.173355 2.819452 4.257453 5.260359 18 H 1.094050 2.173355 2.819452 4.257453 5.260359 19 H 1.095019 2.171302 3.500296 4.760182 6.050222 6 7 8 9 10 6 C 0.000000 7 H 1.097286 0.000000 8 H 1.097286 1.769491 0.000000 9 H 1.095736 1.769566 1.769566 0.000000 10 H 2.168915 3.088760 2.539468 2.510034 0.000000 11 H 2.168915 2.539468 3.088760 2.510034 1.747138 12 H 2.794926 2.620156 3.154910 3.802535 3.074225 13 H 2.794926 3.154910 2.620156 3.802535 2.530144 14 O 4.334164 4.796843 4.796843 4.926319 2.736388 15 H 5.247679 5.185302 5.474944 6.224543 4.742475 16 H 5.247679 5.474944 5.185302 6.224543 4.409355 17 H 6.656993 6.828426 7.052963 7.418196 5.416919 18 H 6.656993 7.052963 6.828426 7.418196 5.124989 19 H 7.305361 7.462951 7.462951 8.201560 6.195696 11 12 13 14 15 11 H 0.000000 12 H 2.530144 0.000000 13 H 3.074225 1.745273 0.000000 14 O 2.736388 3.107357 3.107357 0.000000 15 H 4.409355 2.565401 3.102690 3.104277 0.000000 16 H 4.742475 3.102690 2.565401 3.104277 1.744944 17 H 5.124989 4.441658 4.775201 2.772007 2.544380 18 H 5.416919 4.775201 4.441658 2.772007 3.089904 19 H 6.195696 4.905877 4.905877 3.883040 2.515668 16 17 18 19 16 H 0.000000 17 H 3.089904 0.000000 18 H 2.544380 1.761452 0.000000 19 H 2.515668 1.776335 1.776335 0.000000 Stoichiometry C6H12O Framework group CS[SG(C6H2O),X(H10)] Deg. of freedom 30 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 -0.722750 3.054235 0.000000 2 6 0 -1.163226 1.591699 0.000000 3 6 0 0.000000 0.602916 0.000000 4 6 0 -0.364487 -0.878950 0.000000 5 6 0 0.843562 -1.818113 0.000000 6 6 0 0.442431 -3.296128 0.000000 7 1 0 -0.155142 -3.549440 0.884745 8 1 0 -0.155142 -3.549440 -0.884745 9 1 0 1.325471 -3.944880 0.000000 10 1 0 1.467530 -1.596057 -0.873569 11 1 0 1.467530 -1.596057 0.873569 12 1 0 -1.007726 -1.071906 0.872637 13 1 0 -1.007726 -1.071906 -0.872637 14 8 0 1.157835 0.978586 0.000000 15 1 0 -1.795551 1.369530 0.872472 16 1 0 -1.795551 1.369530 -0.872472 17 1 0 -0.113809 3.278861 0.880726 18 1 0 -0.113809 3.278861 -0.880726 19 1 0 -1.591935 3.720257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9331322 1.1118484 1.0052354 Standard basis: 6-31G(d) (6D, 7F) There are 91 symmetry adapted cartesian basis functions of A' symmetry. There are 38 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 38 symmetry adapted basis functions of A" symmetry. 129 basis functions, 244 primitive gaussians, 129 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 302.6996559311 Hartrees. NAtoms= 19 NActive= 19 NUniq= 14 SFac= 1.84D+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= 129 RedAO= T EigKep= 4.52D-03 NBF= 91 38 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 91 38 Initial guess from the checkpoint file: "/scratch/webmo-13362/324168/Gau-4245.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') 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') 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) = -311.098747656 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 129 NOA= 28 NOB= 28 NVA= 101 NVB= 101 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. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 45. 45 vectors produced by pass 0 Test12= 6.28D-15 2.22D-09 XBig12= 4.91D+01 3.64D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.28D-15 2.22D-09 XBig12= 1.14D+01 1.27D+00. 45 vectors produced by pass 2 Test12= 6.28D-15 2.22D-09 XBig12= 8.34D-02 3.47D-02. 45 vectors produced by pass 3 Test12= 6.28D-15 2.22D-09 XBig12= 2.19D-04 2.53D-03. 45 vectors produced by pass 4 Test12= 6.28D-15 2.22D-09 XBig12= 2.25D-07 6.03D-05. 24 vectors produced by pass 5 Test12= 6.28D-15 2.22D-09 XBig12= 1.40D-10 1.88D-06. 3 vectors produced by pass 6 Test12= 6.28D-15 2.22D-09 XBig12= 1.04D-13 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 252 with 45 vectors. Isotropic polarizability for W= 0.000000 65.55 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13571 -10.27071 -10.19426 -10.19189 -10.18099 Alpha occ. eigenvalues -- -10.17543 -10.17532 -1.03485 -0.79512 -0.77218 Alpha occ. eigenvalues -- -0.70804 -0.64246 -0.58944 -0.51844 -0.47841 Alpha occ. eigenvalues -- -0.47181 -0.44958 -0.43511 -0.40186 -0.40019 Alpha occ. eigenvalues -- -0.38791 -0.36179 -0.35839 -0.34706 -0.34132 Alpha occ. eigenvalues -- -0.33620 -0.33047 -0.24176 Alpha virt. eigenvalues -- -0.00817 0.08106 0.10630 0.12874 0.13553 Alpha virt. eigenvalues -- 0.15712 0.15728 0.16260 0.16892 0.18605 Alpha virt. eigenvalues -- 0.18976 0.19157 0.20262 0.20522 0.23543 Alpha virt. eigenvalues -- 0.25442 0.26905 0.32240 0.35104 0.49460 Alpha virt. eigenvalues -- 0.52756 0.53548 0.53684 0.54444 0.56784 Alpha virt. eigenvalues -- 0.58319 0.60507 0.63949 0.64383 0.67101 Alpha virt. eigenvalues -- 0.68475 0.71440 0.75797 0.77009 0.79931 Alpha virt. eigenvalues -- 0.81721 0.85275 0.86534 0.87446 0.88038 Alpha virt. eigenvalues -- 0.89347 0.90077 0.91557 0.92203 0.93868 Alpha virt. eigenvalues -- 0.94359 0.95723 0.95960 0.96941 0.98097 Alpha virt. eigenvalues -- 1.02836 1.06515 1.10864 1.13816 1.34707 Alpha virt. eigenvalues -- 1.37329 1.40738 1.43465 1.47557 1.52776 Alpha virt. eigenvalues -- 1.59742 1.67066 1.70876 1.75108 1.78959 Alpha virt. eigenvalues -- 1.79588 1.82908 1.88372 1.88535 1.90201 Alpha virt. eigenvalues -- 1.94696 1.94728 1.97813 1.99168 2.02319 Alpha virt. eigenvalues -- 2.07568 2.12586 2.13791 2.23174 2.28625 Alpha virt. eigenvalues -- 2.31024 2.31445 2.33136 2.34863 2.36554 Alpha virt. eigenvalues -- 2.43423 2.48778 2.60406 2.61369 2.62218 Alpha virt. eigenvalues -- 2.67553 2.83755 2.98290 3.03473 3.96867 Alpha virt. eigenvalues -- 4.09340 4.18473 4.28750 4.37442 4.45866 Alpha virt. eigenvalues -- 4.54898 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.035837 0.341906 -0.026664 0.005857 -0.000150 0.000001 2 C 0.341906 5.301258 0.310499 -0.142274 0.005466 -0.000049 3 C -0.026664 0.310499 4.498680 0.311663 -0.023735 0.003809 4 C 0.005857 -0.142274 0.311663 5.326613 0.356316 -0.042246 5 C -0.000150 0.005466 -0.023735 0.356316 4.932799 0.356539 6 C 0.000001 -0.000049 0.003809 -0.042246 0.356539 5.083851 7 H 0.000000 -0.000001 -0.000007 -0.005024 -0.032971 0.375154 8 H 0.000000 -0.000001 -0.000007 -0.005024 -0.032971 0.375154 9 H 0.000000 0.000002 -0.000068 0.004026 -0.029016 0.375580 10 H -0.000002 0.000297 -0.002365 -0.041453 0.384957 -0.038535 11 H -0.000002 0.000297 -0.002365 -0.041453 0.384957 -0.038535 12 H -0.000057 0.002739 -0.027635 0.353893 -0.034743 -0.002380 13 H -0.000057 0.002739 -0.027635 0.353893 -0.034743 -0.002380 14 O 0.007456 -0.091284 0.593130 -0.091248 0.006983 0.000545 15 H -0.033029 0.358195 -0.029023 0.002979 -0.000059 -0.000004 16 H -0.033029 0.358195 -0.029023 0.002979 -0.000059 -0.000004 17 H 0.384095 -0.034941 -0.003846 0.000261 -0.000002 0.000000 18 H 0.384095 -0.034941 -0.003846 0.000261 -0.000002 0.000000 19 H 0.366144 -0.029378 0.004233 -0.000051 0.000001 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 -0.000002 -0.000002 -0.000057 2 C -0.000001 -0.000001 0.000002 0.000297 0.000297 0.002739 3 C -0.000007 -0.000007 -0.000068 -0.002365 -0.002365 -0.027635 4 C -0.005024 -0.005024 0.004026 -0.041453 -0.041453 0.353893 5 C -0.032971 -0.032971 -0.029016 0.384957 0.384957 -0.034743 6 C 0.375154 0.375154 0.375580 -0.038535 -0.038535 -0.002380 7 H 0.582402 -0.033482 -0.030916 0.004942 -0.004214 0.004566 8 H -0.033482 0.582402 -0.030916 -0.004214 0.004942 -0.000329 9 H -0.030916 -0.030916 0.568951 -0.002482 -0.002482 -0.000036 10 H 0.004942 -0.004214 -0.002482 0.579263 -0.035149 0.005391 11 H -0.004214 0.004942 -0.002482 -0.035149 0.579263 -0.004669 12 H 0.004566 -0.000329 -0.000036 0.005391 -0.004669 0.582206 13 H -0.000329 0.004566 -0.000036 -0.004669 0.005391 -0.034793 14 O -0.000003 -0.000003 0.000005 0.003932 0.003932 0.001045 15 H -0.000001 0.000001 0.000000 -0.000004 -0.000009 0.001497 16 H 0.000001 -0.000001 0.000000 -0.000009 -0.000004 -0.000092 17 H 0.000000 0.000000 0.000000 0.000000 -0.000002 -0.000008 18 H 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000003 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.000057 0.007456 -0.033029 -0.033029 0.384095 0.384095 2 C 0.002739 -0.091284 0.358195 0.358195 -0.034941 -0.034941 3 C -0.027635 0.593130 -0.029023 -0.029023 -0.003846 -0.003846 4 C 0.353893 -0.091248 0.002979 0.002979 0.000261 0.000261 5 C -0.034743 0.006983 -0.000059 -0.000059 -0.000002 -0.000002 6 C -0.002380 0.000545 -0.000004 -0.000004 0.000000 0.000000 7 H -0.000329 -0.000003 -0.000001 0.000001 0.000000 0.000000 8 H 0.004566 -0.000003 0.000001 -0.000001 0.000000 0.000000 9 H -0.000036 0.000005 0.000000 0.000000 0.000000 0.000000 10 H -0.004669 0.003932 -0.000004 -0.000009 0.000000 -0.000002 11 H 0.005391 0.003932 -0.000009 -0.000004 -0.000002 0.000000 12 H -0.034793 0.001045 0.001497 -0.000092 -0.000008 -0.000003 13 H 0.582206 0.001045 -0.000092 0.001497 -0.000003 -0.000008 14 O 0.001045 7.999629 0.001083 0.001083 0.003600 0.003600 15 H -0.000092 0.001083 0.577141 -0.033889 -0.003728 0.004689 16 H 0.001497 0.001083 -0.033889 0.577141 0.004689 -0.003728 17 H -0.000003 0.003600 -0.003728 0.004689 0.548241 -0.028261 18 H -0.000008 0.003600 0.004689 -0.003728 -0.028261 0.548241 19 H -0.000004 0.000506 -0.002526 -0.002526 -0.030684 -0.030684 19 1 C 0.366144 2 C -0.029378 3 C 0.004233 4 C -0.000051 5 C 0.000001 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H -0.000004 13 H -0.000004 14 O 0.000506 15 H -0.002526 16 H -0.002526 17 H -0.030684 18 H -0.030684 19 H 0.585910 Mulliken charges: 1 1 C -0.432402 2 C -0.348726 3 C 0.454206 4 C -0.349968 5 C -0.239564 6 C -0.446500 7 H 0.139882 8 H 0.139882 9 H 0.147388 10 H 0.150103 11 H 0.150103 12 H 0.153412 13 H 0.153412 14 O -0.445032 15 H 0.156781 16 H 0.156781 17 H 0.160588 18 H 0.160588 19 H 0.139063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027837 2 C -0.035164 3 C 0.454206 4 C -0.043143 5 C 0.060643 6 C -0.019347 14 O -0.445032 APT charges: 1 1 C 0.077660 2 C -0.038323 3 C 0.727573 4 C -0.059565 5 C 0.123921 6 C 0.099040 7 H -0.032604 8 H -0.032604 9 H -0.039915 10 H -0.033242 11 H -0.033242 12 H -0.019274 13 H -0.019274 14 O -0.629839 15 H -0.021386 16 H -0.021386 17 H -0.006932 18 H -0.006932 19 H -0.033678 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.030117 2 C -0.081094 3 C 0.727573 4 C -0.098114 5 C 0.057438 6 C -0.006082 14 O -0.629839 Electronic spatial extent (au): = 1210.5678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3625 Y= -0.8053 Z= 0.0000 Tot= 2.4959 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5178 YY= -44.8866 ZZ= -43.1865 XY= -2.9214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6542 YY= -0.0229 ZZ= 1.6771 XY= -2.9214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5520 YYY= 6.7809 ZZZ= 0.0000 XYY= -0.0636 XXY= -1.5109 XXZ= 0.0000 XZZ= 0.9395 YZZ= 1.7858 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -256.9593 YYYY= -1325.0897 ZZZZ= -75.5078 XXXY= 118.2461 XXXZ= 0.0000 YYYX= 116.7029 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -257.0814 XXZZ= -52.3216 YYZZ= -227.4378 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 44.1924 N-N= 3.026996559311D+02 E-N=-1.327685145217D+03 KE= 3.080736936826D+02 Symmetry A' KE= 2.945368911283D+02 Symmetry A" KE= 1.353680255433D+01 Exact polarizability: 65.134 -3.196 77.666 0.000 0.000 53.851 Approx polarizability: 100.383 4.531 85.900 0.000 0.000 79.264 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 --- -26.5502 -15.4296 -10.0255 -7.4051 0.0001 0.0003 Low frequencies --- 0.0007 52.6586 91.5911 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.5909879 8.1734554 9.0332494 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 -- -26.0188 52.5994 91.5865 Red. masses -- 1.5042 2.7117 2.3592 Frc consts -- 0.0006 0.0044 0.0117 IR Inten -- 0.1306 0.0344 0.7892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.24 0.00 0.00 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 -0.05 0.00 0.00 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 4 6 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 0.20 5 6 0.00 0.00 -0.11 0.00 0.00 0.10 0.00 0.00 0.17 6 6 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 -0.18 7 1 0.19 0.04 0.18 -0.15 0.06 0.04 -0.14 -0.18 -0.32 8 1 -0.19 -0.04 0.18 0.15 -0.06 0.04 0.14 0.18 -0.32 9 1 0.00 0.00 -0.12 0.00 0.00 0.31 0.00 0.00 -0.17 10 1 -0.17 -0.04 -0.24 0.13 -0.04 0.18 0.09 0.17 0.28 11 1 0.17 0.04 -0.24 -0.13 0.04 0.18 -0.09 -0.17 0.28 12 1 0.18 0.03 0.23 -0.14 0.02 -0.22 0.08 0.08 0.28 13 1 -0.18 -0.03 0.23 0.14 -0.02 -0.22 -0.08 -0.08 0.28 14 8 0.00 0.00 0.03 0.00 0.00 -0.18 0.00 0.00 -0.12 15 1 -0.18 -0.07 -0.29 -0.09 -0.15 -0.15 -0.09 -0.01 -0.13 16 1 0.18 0.07 -0.29 0.09 0.15 -0.15 0.09 0.01 -0.13 17 1 -0.21 -0.06 0.23 -0.12 -0.14 0.35 -0.15 0.02 0.09 18 1 0.21 0.06 0.23 0.12 0.14 0.35 0.15 -0.02 0.09 19 1 0.00 0.00 -0.09 0.00 0.00 0.23 0.00 0.00 -0.15 4 5 6 A' A" A" Frequencies -- 140.8963 195.6490 235.4357 Red. masses -- 3.1532 1.1237 1.0804 Frc consts -- 0.0369 0.0253 0.0353 IR Inten -- 1.0747 0.1024 0.0297 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 -0.03 0.08 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 3 6 -0.14 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 4 6 -0.15 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 5 6 -0.05 0.08 0.00 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.22 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.28 -0.11 0.00 0.00 -0.02 -0.01 0.44 -0.18 0.23 8 1 0.28 -0.11 0.00 0.00 0.02 -0.01 -0.44 0.18 0.23 9 1 0.36 0.20 0.00 0.00 0.00 -0.02 0.00 0.00 -0.58 10 1 -0.08 0.18 0.01 0.00 0.01 0.02 0.06 0.03 0.12 11 1 -0.08 0.18 -0.01 0.00 -0.01 0.02 -0.06 -0.03 0.12 12 1 -0.14 -0.07 0.00 0.04 0.04 0.08 -0.11 -0.01 -0.12 13 1 -0.14 -0.07 0.00 -0.04 -0.04 0.08 0.11 0.01 -0.12 14 8 -0.12 -0.12 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 15 1 -0.06 0.17 0.00 -0.05 -0.04 -0.13 0.00 0.00 -0.01 16 1 -0.06 0.17 0.00 0.05 0.04 -0.13 0.00 0.00 -0.01 17 1 0.25 -0.09 0.00 0.43 -0.21 -0.22 0.00 -0.01 0.00 18 1 0.25 -0.09 0.00 -0.43 0.21 -0.22 0.00 0.01 0.00 19 1 0.32 0.16 0.00 0.00 0.00 0.60 0.00 0.00 0.01 7 8 9 A' A' A' Frequencies -- 278.3721 330.7459 408.0109 Red. masses -- 3.3406 4.0202 3.3501 Frc consts -- 0.1525 0.2591 0.3286 IR Inten -- 8.4824 3.0259 1.8751 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.15 0.00 -0.02 -0.14 0.00 -0.04 0.22 0.00 2 6 -0.12 -0.05 0.00 0.02 -0.13 0.00 -0.02 0.16 0.00 3 6 -0.09 0.00 0.00 0.01 -0.08 0.00 -0.11 -0.05 0.00 4 6 0.12 -0.03 0.00 -0.03 0.02 0.00 0.10 -0.13 0.00 5 6 0.13 -0.01 0.00 0.06 0.23 0.00 0.22 -0.05 0.00 6 6 -0.10 0.04 0.00 -0.08 0.32 0.00 -0.05 0.02 0.00 7 1 -0.15 0.17 0.00 -0.14 0.44 0.00 -0.13 0.18 0.00 8 1 -0.15 0.17 0.00 -0.14 0.44 0.00 -0.13 0.18 0.00 9 1 -0.23 -0.14 0.00 -0.21 0.14 0.00 -0.23 -0.23 0.00 10 1 0.14 -0.07 -0.01 0.04 0.26 -0.01 0.22 -0.09 -0.01 11 1 0.14 -0.07 0.01 0.04 0.26 0.01 0.22 -0.09 0.01 12 1 0.13 -0.09 -0.01 0.00 -0.03 0.00 0.14 -0.27 0.00 13 1 0.13 -0.09 0.01 0.00 -0.03 0.00 0.14 -0.27 0.00 14 8 -0.15 0.20 0.00 0.05 -0.21 0.00 -0.08 -0.16 0.00 15 1 -0.13 0.02 0.01 0.03 -0.16 0.00 -0.06 0.22 -0.01 16 1 -0.13 0.02 -0.01 0.03 -0.16 0.00 -0.06 0.22 0.01 17 1 0.27 -0.33 -0.01 -0.02 -0.14 0.00 -0.06 0.27 0.01 18 1 0.27 -0.33 0.01 -0.02 -0.14 0.00 -0.06 0.27 -0.01 19 1 0.37 0.08 0.00 -0.02 -0.14 0.00 -0.09 0.15 0.00 10 11 12 A" A' A" Frequencies -- 467.8444 649.7940 710.8282 Red. masses -- 1.8907 3.6623 1.1692 Frc consts -- 0.2438 0.9111 0.3481 IR Inten -- 0.0064 5.0836 0.3551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.04 0.04 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.02 0.30 -0.07 0.00 0.00 0.00 0.08 3 6 0.00 0.00 0.26 -0.01 -0.13 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.02 -0.12 -0.20 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 -0.03 -0.02 0.02 0.00 0.00 0.00 -0.04 6 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 7 1 -0.01 0.04 0.00 -0.03 0.13 0.00 0.07 0.11 0.08 8 1 0.01 -0.04 0.00 -0.03 0.13 0.00 -0.07 -0.11 0.08 9 1 0.00 0.00 0.04 -0.06 -0.01 0.00 0.00 0.00 0.04 10 1 -0.06 0.00 -0.07 -0.06 0.11 -0.01 0.33 0.05 0.22 11 1 0.06 0.00 -0.07 -0.06 0.11 0.01 -0.33 -0.05 0.22 12 1 -0.27 -0.27 -0.25 -0.09 -0.24 0.01 0.34 0.07 0.19 13 1 0.27 0.27 -0.25 -0.09 -0.24 -0.01 -0.34 -0.07 0.19 14 8 0.00 0.00 -0.10 -0.12 0.18 0.00 0.00 0.00 0.00 15 1 -0.40 0.05 -0.27 0.25 -0.03 -0.02 -0.28 -0.08 -0.15 16 1 0.40 -0.05 -0.27 0.25 -0.03 0.02 0.28 0.08 -0.15 17 1 0.09 0.02 -0.09 -0.09 0.33 0.02 0.07 0.17 -0.09 18 1 -0.09 -0.02 -0.09 -0.09 0.33 -0.02 -0.07 -0.17 -0.09 19 1 0.00 0.00 0.04 -0.28 -0.37 0.00 0.00 0.00 -0.08 13 14 15 A" A' A" Frequencies -- 780.3405 831.9985 879.9985 Red. masses -- 1.2156 3.4489 1.2999 Frc consts -- 0.4361 1.4066 0.5931 IR Inten -- 7.8435 1.9690 1.4912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.05 -0.08 0.00 0.00 0.00 0.03 2 6 0.00 0.00 0.08 0.18 -0.03 0.00 0.00 0.00 0.02 3 6 0.00 0.00 -0.08 -0.16 0.02 0.00 0.00 0.00 -0.10 4 6 0.00 0.00 -0.02 0.15 0.27 0.00 0.00 0.00 0.11 5 6 0.00 0.00 0.07 0.02 0.02 0.00 0.00 0.00 -0.03 6 6 0.00 0.00 0.02 -0.03 -0.07 0.00 0.00 0.00 -0.05 7 1 -0.10 -0.25 -0.12 0.05 -0.20 0.01 0.11 0.33 0.12 8 1 0.10 0.25 -0.12 0.05 -0.20 -0.01 -0.11 -0.33 0.12 9 1 0.00 0.00 -0.12 0.11 0.12 0.00 0.00 0.00 0.18 10 1 -0.29 -0.18 -0.19 0.08 -0.13 0.01 -0.01 0.31 0.04 11 1 0.29 0.18 -0.19 0.08 -0.13 -0.01 0.01 -0.31 0.04 12 1 -0.04 0.16 -0.01 0.11 0.28 -0.03 -0.30 -0.01 -0.12 13 1 0.04 -0.16 -0.01 0.11 0.28 0.03 0.30 0.01 -0.12 14 8 0.00 0.00 0.02 -0.17 -0.09 0.00 0.00 0.00 0.02 15 1 -0.24 -0.19 -0.15 0.13 0.05 -0.01 -0.01 -0.24 -0.05 16 1 0.24 0.19 -0.15 0.13 0.05 0.01 0.01 0.24 -0.05 17 1 0.10 0.26 -0.12 -0.10 0.19 0.03 0.09 0.23 -0.09 18 1 -0.10 -0.26 -0.12 -0.10 0.19 -0.03 -0.09 -0.23 -0.09 19 1 0.00 0.00 -0.13 -0.27 -0.49 0.00 0.00 0.00 -0.12 16 17 18 A' A' A" Frequencies -- 906.1950 1005.1707 1030.3926 Red. masses -- 2.1512 2.3002 1.1761 Frc consts -- 1.0408 1.3693 0.7357 IR Inten -- 12.5524 6.0646 0.4036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 0.01 0.22 0.00 0.00 0.00 -0.06 2 6 -0.05 -0.03 0.00 -0.01 -0.20 0.00 0.00 0.00 0.08 3 6 0.03 -0.11 0.00 0.01 -0.11 0.00 0.00 0.00 -0.02 4 6 0.18 -0.06 0.00 0.02 0.08 0.00 0.00 0.00 -0.04 5 6 -0.15 -0.03 0.00 0.01 0.06 0.00 0.00 0.00 0.04 6 6 -0.06 0.15 0.00 0.01 -0.07 0.00 0.00 0.00 -0.04 7 1 0.15 -0.19 0.04 -0.05 0.01 -0.01 0.07 0.19 0.06 8 1 0.15 -0.19 -0.04 -0.05 0.01 0.01 -0.07 -0.19 0.06 9 1 0.33 0.68 0.00 -0.09 -0.20 0.00 0.00 0.00 0.10 10 1 -0.08 -0.21 0.00 -0.01 0.15 0.01 -0.18 0.17 -0.05 11 1 -0.08 -0.21 0.00 -0.01 0.15 -0.01 0.18 -0.17 -0.05 12 1 0.17 -0.08 -0.01 -0.01 0.20 0.00 -0.07 0.38 0.00 13 1 0.17 -0.08 0.01 -0.01 0.20 0.00 0.07 -0.38 0.00 14 8 -0.02 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 0.03 0.00 0.05 -0.42 -0.01 -0.24 0.28 -0.03 16 1 -0.07 0.03 0.00 0.05 -0.42 0.01 0.24 -0.28 -0.03 17 1 0.02 0.07 0.00 0.13 0.05 -0.04 -0.11 -0.25 0.09 18 1 0.02 0.07 0.00 0.13 0.05 0.04 0.11 0.25 0.09 19 1 0.03 0.09 0.00 0.23 0.51 0.00 0.00 0.00 0.14 19 20 21 A' A' A' Frequencies -- 1031.4339 1058.4039 1133.3005 Red. masses -- 1.6056 2.5314 2.2345 Frc consts -- 1.0064 1.6708 1.6909 IR Inten -- 18.6886 0.3075 15.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.00 0.02 -0.02 0.00 0.16 0.05 0.00 2 6 0.10 0.01 0.00 -0.04 0.02 0.00 -0.13 -0.15 0.00 3 6 -0.07 0.17 0.00 0.02 -0.03 0.00 -0.02 0.12 0.00 4 6 -0.03 -0.03 0.00 0.09 -0.07 0.00 -0.12 0.01 0.00 5 6 0.03 0.02 0.00 -0.01 0.28 0.00 0.09 -0.01 0.00 6 6 -0.06 0.00 0.00 -0.11 -0.18 0.00 -0.05 0.02 0.00 7 1 0.05 -0.18 0.02 -0.03 -0.36 0.01 0.06 -0.14 0.03 8 1 0.05 -0.18 -0.02 -0.03 -0.36 -0.01 0.06 -0.14 -0.03 9 1 0.12 0.24 0.00 0.01 -0.02 0.00 0.09 0.20 0.00 10 1 0.07 -0.12 -0.01 -0.06 0.41 0.00 0.13 -0.16 -0.01 11 1 0.07 -0.12 0.01 -0.06 0.41 0.00 0.13 -0.16 0.01 12 1 0.07 -0.32 0.00 0.17 -0.25 0.01 -0.06 -0.15 0.00 13 1 0.07 -0.32 0.00 0.17 -0.25 -0.01 -0.06 -0.15 0.00 14 8 -0.02 -0.02 0.00 0.03 0.01 0.00 0.06 0.00 0.00 15 1 0.21 -0.33 -0.01 -0.07 0.13 0.00 -0.11 -0.16 0.01 16 1 0.21 -0.33 0.01 -0.07 0.13 0.00 -0.11 -0.16 -0.01 17 1 0.08 -0.23 -0.04 -0.04 0.06 0.02 -0.08 0.43 0.07 18 1 0.08 -0.23 0.04 -0.04 0.06 -0.02 -0.08 0.43 -0.07 19 1 0.17 0.29 0.00 -0.07 -0.14 0.00 -0.19 -0.38 0.00 22 23 24 A' A" A" Frequencies -- 1152.0246 1158.8347 1258.3654 Red. masses -- 2.2839 1.8856 1.3577 Frc consts -- 1.7858 1.4919 1.2667 IR Inten -- 49.2473 0.0569 0.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.00 0.00 0.08 0.00 0.00 -0.06 2 6 0.02 0.04 0.00 0.00 0.00 -0.13 0.00 0.00 0.05 3 6 0.06 -0.17 0.00 0.00 0.00 0.16 0.00 0.00 -0.03 4 6 -0.15 0.04 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 5 6 0.19 0.03 0.00 0.00 0.00 0.10 0.00 0.00 0.12 6 6 -0.12 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 -0.10 7 1 0.11 -0.32 0.06 0.09 0.21 0.06 0.14 0.25 0.08 8 1 0.11 -0.32 -0.06 -0.09 -0.21 0.06 -0.14 -0.25 0.08 9 1 0.17 0.38 0.00 0.00 0.00 0.13 0.00 0.00 0.18 10 1 0.23 -0.14 -0.02 -0.26 0.07 -0.07 -0.15 -0.27 -0.06 11 1 0.23 -0.14 0.02 0.26 -0.07 -0.07 0.15 0.27 -0.06 12 1 -0.19 0.24 0.01 0.14 0.31 0.06 0.18 -0.39 0.03 13 1 -0.19 0.24 -0.01 -0.14 -0.31 0.06 -0.18 0.39 0.03 14 8 0.00 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 -0.04 0.20 0.00 0.27 -0.06 0.06 -0.01 -0.24 -0.02 16 1 -0.04 0.20 0.00 -0.27 0.06 0.06 0.01 0.24 -0.02 17 1 0.03 -0.14 -0.03 0.13 0.27 -0.08 -0.08 -0.15 0.04 18 1 0.03 -0.14 0.03 -0.13 -0.27 -0.08 0.08 0.15 0.04 19 1 0.08 0.17 0.00 0.00 0.00 -0.16 0.00 0.00 0.10 25 26 27 A" A' A" Frequencies -- 1301.7752 1330.5111 1341.2859 Red. masses -- 1.1929 1.4448 1.0894 Frc consts -- 1.1911 1.5070 1.1548 IR Inten -- 0.2520 7.8504 0.5445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.02 -0.01 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.04 -0.02 0.04 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.07 -0.02 0.07 0.00 0.00 0.00 -0.04 4 6 0.00 0.00 0.03 0.05 -0.12 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.03 0.06 -0.08 0.00 0.00 0.00 0.03 6 6 0.00 0.00 -0.05 -0.06 0.01 0.00 0.00 0.00 0.04 7 1 0.06 0.11 0.03 0.07 -0.05 0.06 -0.05 -0.11 -0.02 8 1 -0.06 -0.11 0.03 0.07 -0.05 -0.06 0.05 0.11 -0.02 9 1 0.00 0.00 0.07 0.09 0.21 0.00 0.00 0.00 -0.03 10 1 0.05 -0.27 -0.01 -0.10 0.42 0.01 -0.24 0.48 -0.02 11 1 -0.05 0.27 -0.01 -0.10 0.42 -0.01 0.24 -0.48 -0.02 12 1 -0.01 -0.14 -0.01 -0.12 0.43 0.00 0.20 -0.35 0.02 13 1 0.01 0.14 -0.01 -0.12 0.43 0.00 -0.20 0.35 0.02 14 8 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 15 1 -0.11 0.54 0.02 0.09 -0.20 0.02 -0.05 0.16 0.00 16 1 0.11 -0.54 0.02 0.09 -0.20 -0.02 0.05 -0.16 0.00 17 1 0.12 0.20 -0.05 -0.03 0.01 0.03 0.03 0.04 -0.01 18 1 -0.12 -0.20 -0.05 -0.03 0.01 -0.03 -0.03 -0.04 -0.01 19 1 0.00 0.00 -0.14 -0.04 -0.09 0.00 0.00 0.00 -0.03 28 29 30 A' A' A' Frequencies -- 1389.3991 1418.3488 1441.7172 Red. masses -- 1.6922 1.7534 1.2377 Frc consts -- 1.9247 2.0782 1.5158 IR Inten -- 12.9562 29.9854 5.2793 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.01 -0.01 0.00 0.03 0.14 0.00 2 6 -0.08 0.19 0.00 -0.03 0.06 0.00 0.01 -0.02 0.00 3 6 0.04 -0.10 0.00 0.02 -0.09 0.00 -0.01 0.00 0.00 4 6 -0.01 0.00 0.00 -0.02 0.17 0.00 0.00 0.00 0.00 5 6 -0.02 0.07 0.00 0.03 -0.15 0.00 0.00 -0.01 0.00 6 6 0.03 0.00 0.00 -0.03 0.01 0.00 0.00 0.02 0.00 7 1 -0.04 -0.02 -0.04 0.08 0.03 0.07 0.00 -0.08 -0.03 8 1 -0.04 -0.02 0.04 0.08 0.03 -0.07 0.00 -0.08 0.03 9 1 -0.05 -0.10 0.00 0.04 0.11 0.00 -0.06 -0.07 0.00 10 1 0.07 -0.26 -0.02 -0.11 0.44 0.05 0.00 0.02 0.00 11 1 0.07 -0.26 0.02 -0.11 0.44 -0.05 0.00 0.02 0.00 12 1 0.03 0.06 0.04 0.05 -0.45 -0.08 -0.01 -0.01 -0.01 13 1 0.03 0.06 -0.04 0.05 -0.45 0.08 -0.01 -0.01 0.01 14 8 -0.02 0.01 0.00 0.01 0.02 0.00 0.01 0.00 0.00 15 1 0.22 -0.53 0.04 0.04 -0.14 0.00 -0.09 0.03 -0.06 16 1 0.22 -0.53 -0.04 0.04 -0.14 0.00 -0.09 0.03 0.06 17 1 -0.12 -0.01 0.11 -0.04 0.01 0.03 0.02 -0.52 0.16 18 1 -0.12 -0.01 -0.11 -0.04 0.01 -0.03 0.02 -0.52 -0.16 19 1 -0.09 -0.21 0.00 -0.01 -0.04 0.00 -0.38 -0.43 0.00 31 32 33 A' A' A' Frequencies -- 1442.3695 1478.8952 1491.1944 Red. masses -- 1.2471 1.0818 1.0967 Frc consts -- 1.5286 1.3940 1.4369 IR Inten -- 0.4469 2.3600 12.6567 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.04 0.03 0.00 -0.05 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 5 6 0.00 0.03 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 6 6 -0.03 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.53 0.18 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.02 0.53 -0.18 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.37 0.43 0.00 0.02 0.03 0.00 0.02 0.02 0.00 10 1 0.03 -0.07 0.00 -0.06 0.03 -0.04 -0.05 0.03 -0.03 11 1 0.03 -0.07 0.00 -0.06 0.03 0.04 -0.05 0.03 0.03 12 1 -0.02 -0.01 -0.01 0.40 0.10 0.34 0.33 0.06 0.28 13 1 -0.02 -0.01 0.01 0.40 0.10 -0.34 0.33 0.06 -0.28 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.01 0.00 -0.01 -0.32 -0.12 -0.28 0.38 0.18 0.34 16 1 -0.01 0.00 0.01 -0.32 -0.12 0.28 0.38 0.18 -0.34 17 1 0.00 -0.08 0.03 0.03 0.04 -0.03 -0.04 -0.06 0.05 18 1 0.00 -0.08 -0.03 0.03 0.04 0.03 -0.04 -0.06 -0.05 19 1 -0.06 -0.07 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 34 35 36 A' A" A' Frequencies -- 1517.3667 1523.0881 1528.5975 Red. masses -- 1.0580 1.0393 1.0500 Frc consts -- 1.4352 1.4205 1.4455 IR Inten -- 2.7365 5.6604 8.1035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.05 0.05 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.29 0.03 0.22 0.00 0.00 0.00 0.01 0.00 0.01 8 1 0.29 0.03 -0.22 0.00 0.00 0.00 0.01 0.00 -0.01 9 1 -0.13 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.43 -0.14 -0.37 0.00 0.00 0.00 -0.01 0.00 -0.01 11 1 -0.43 -0.14 0.37 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 -0.03 -0.02 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.06 0.04 -0.05 16 1 0.00 0.00 0.00 0.01 0.05 0.00 -0.06 0.04 0.05 17 1 0.01 0.00 -0.01 0.27 -0.41 -0.05 -0.51 -0.07 0.39 18 1 0.01 0.00 0.01 -0.27 0.41 -0.05 -0.51 -0.07 -0.39 19 1 -0.01 -0.01 0.00 0.00 0.00 -0.71 0.25 0.28 0.00 37 38 39 A" A' A' Frequencies -- 1528.8050 1536.5198 1809.0095 Red. masses -- 1.0411 1.0740 10.6508 Frc consts -- 1.4337 1.4939 20.5360 IR Inten -- 6.0362 4.3529 109.2832 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 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.23 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 5 6 0.00 0.00 -0.02 0.06 -0.01 0.00 0.01 0.00 0.00 6 6 0.00 0.00 -0.05 0.04 -0.01 0.00 -0.01 0.00 0.00 7 1 0.29 -0.40 0.05 -0.44 -0.06 -0.33 -0.01 -0.02 0.00 8 1 -0.29 0.40 0.05 -0.44 -0.06 0.33 -0.01 -0.02 0.00 9 1 0.00 0.00 0.71 0.21 0.24 0.00 0.02 0.03 0.00 10 1 0.02 0.03 0.00 -0.29 -0.02 -0.24 0.00 0.04 -0.02 11 1 -0.02 -0.03 0.00 -0.29 -0.02 0.24 0.00 0.04 0.02 12 1 -0.01 0.02 0.00 -0.04 -0.02 -0.04 -0.08 -0.18 -0.09 13 1 0.01 -0.02 0.00 -0.04 -0.02 0.04 -0.08 -0.18 0.09 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.46 -0.15 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.10 -0.09 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.10 0.09 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.10 0.00 40 41 42 A' A' A" Frequencies -- 3013.6803 3028.8951 3039.1639 Red. masses -- 1.0602 1.0612 1.0992 Frc consts -- 5.6731 5.7360 5.9818 IR Inten -- 11.8878 21.1756 2.6694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.06 0.02 0.00 0.00 0.00 0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.02 0.00 0.02 0.01 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.01 -0.04 0.03 0.01 -0.04 0.00 0.00 0.01 8 1 0.02 0.01 0.04 0.03 0.01 0.04 0.00 0.00 0.01 9 1 -0.03 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 10 1 0.03 0.01 -0.04 0.02 0.01 -0.03 0.07 0.03 -0.09 11 1 0.03 0.01 0.04 0.02 0.01 0.03 -0.07 -0.03 -0.09 12 1 -0.37 -0.11 0.53 -0.14 -0.04 0.20 -0.38 -0.12 0.50 13 1 -0.37 -0.11 -0.53 -0.14 -0.04 -0.20 0.38 0.12 0.50 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.14 0.05 -0.21 -0.36 -0.12 0.53 0.16 0.05 -0.21 16 1 0.14 0.05 0.21 -0.36 -0.12 -0.53 -0.16 -0.05 -0.21 17 1 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.02 18 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.02 19 1 -0.02 0.01 0.00 0.05 -0.03 0.00 0.00 0.00 0.00 43 44 45 A' A" A' Frequencies -- 3039.9063 3055.8074 3063.2316 Red. masses -- 1.0369 1.0998 1.0608 Frc consts -- 5.6453 6.0506 5.8649 IR Inten -- 32.1171 19.5963 18.4930 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.02 0.00 6 6 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 -0.33 -0.13 0.50 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.33 -0.13 -0.50 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.38 -0.27 0.00 0.00 0.00 0.00 0.13 -0.09 0.00 10 1 0.03 0.01 -0.04 -0.04 -0.02 0.06 -0.38 -0.13 0.56 11 1 0.03 0.01 0.04 0.04 0.02 0.06 -0.38 -0.13 -0.56 12 1 -0.03 -0.01 0.05 0.16 0.05 -0.21 -0.03 -0.01 0.05 13 1 -0.03 -0.01 -0.05 -0.16 -0.05 -0.21 -0.03 -0.01 -0.05 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 0.02 0.38 0.13 -0.51 -0.01 0.00 0.01 16 1 -0.02 -0.01 -0.02 -0.38 -0.13 -0.51 -0.01 0.00 -0.01 17 1 0.00 0.00 0.00 0.05 0.01 0.06 0.03 0.01 0.04 18 1 0.00 0.00 0.00 -0.05 -0.01 0.06 0.03 0.01 -0.04 19 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 46 47 48 A' A" A" Frequencies -- 3065.5725 3087.0724 3111.6868 Red. masses -- 1.0361 1.1025 1.1040 Frc consts -- 5.7366 6.1903 6.2980 IR Inten -- 25.7615 0.3647 65.0481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.07 6 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.06 7 1 0.00 0.00 0.00 -0.29 -0.11 0.42 0.26 0.11 -0.38 8 1 0.00 0.00 0.00 0.29 0.11 0.42 -0.26 -0.11 -0.38 9 1 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 10 1 0.03 0.01 -0.05 0.27 0.09 -0.37 0.29 0.10 -0.40 11 1 0.03 0.01 0.05 -0.27 -0.09 -0.37 -0.29 -0.10 -0.40 12 1 0.00 0.00 -0.01 0.06 0.02 -0.08 0.06 0.01 -0.07 13 1 0.00 0.00 0.01 -0.06 -0.02 -0.08 -0.06 -0.01 -0.07 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 16 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 17 1 0.29 0.10 0.43 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.29 0.10 -0.43 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.53 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A' A' A" Frequencies -- 3113.1568 3133.1892 3140.9376 Red. masses -- 1.1008 1.1026 1.1027 Frc consts -- 6.2857 6.3776 6.4097 IR Inten -- 41.2838 25.4665 24.4991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.09 0.02 0.00 0.00 0.00 -0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.16 0.08 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.16 0.08 0.27 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.70 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.03 0.01 -0.04 -0.05 -0.02 0.07 16 1 0.00 0.00 0.00 0.03 0.01 0.04 0.05 0.02 0.07 17 1 0.00 0.00 0.00 0.24 0.10 0.38 0.40 0.14 0.56 18 1 0.00 0.00 0.00 0.24 0.10 -0.38 -0.40 -0.14 0.56 19 1 0.00 0.00 0.00 0.59 -0.45 0.00 0.00 0.00 -0.02 ------------------- - 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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: 100.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 227.494155 1623.190022 1795.341824 X -0.212457 0.977170 0.000000 Y 0.977170 0.212457 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38073 0.05336 0.04824 Rotational constants (GHZ): 7.93313 1.11185 1.00524 1 imaginary frequencies ignored. Zero-point vibrational energy 447160.5 (Joules/Mol) 106.87393 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.68 131.77 202.72 281.49 338.74 (Kelvin) 400.51 475.87 587.04 673.12 934.91 1022.72 1122.73 1197.06 1266.12 1303.81 1446.21 1482.50 1484.00 1522.81 1630.56 1657.50 1667.30 1810.50 1872.96 1914.31 1929.81 1999.03 2040.68 2074.31 2075.25 2127.80 2145.49 2183.15 2191.38 2199.31 2199.61 2210.71 2602.76 4336.01 4357.90 4372.67 4373.74 4396.62 4407.30 4410.67 4441.60 4477.02 4479.13 4507.95 4519.10 Zero-point correction= 0.170314 (Hartree/Particle) Thermal correction to Energy= 0.178648 Thermal correction to Enthalpy= 0.179593 Thermal correction to Gibbs Free Energy= 0.137104 Sum of electronic and zero-point Energies= -310.928433 Sum of electronic and thermal Energies= -310.920099 Sum of electronic and thermal Enthalpies= -310.919155 Sum of electronic and thermal Free Energies= -310.961644 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 112.104 29.180 89.425 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.721 Rotational 0.889 2.981 27.985 Vibrational 110.326 23.218 21.719 Vibration 1 0.596 1.977 4.717 Vibration 2 0.602 1.955 3.626 Vibration 3 0.615 1.912 2.792 Vibration 4 0.636 1.846 2.174 Vibration 5 0.655 1.787 1.837 Vibration 6 0.679 1.714 1.544 Vibration 7 0.713 1.614 1.256 Vibration 8 0.773 1.453 0.934 Vibration 9 0.825 1.321 0.744 Q Log10(Q) Ln(Q) Total Bot 0.864596D-63 -63.063187 -145.208353 Total V=0 0.188737D+16 15.275857 35.173961 Vib (Bot) 0.753685D-76 -76.122810 -175.279247 Vib (Bot) 1 0.392913D+01 0.594296 1.368417 Vib (Bot) 2 0.224430D+01 0.351081 0.808395 Vib (Bot) 3 0.144281D+01 0.159209 0.366592 Vib (Bot) 4 0.102083D+01 0.008952 0.020613 Vib (Bot) 5 0.834561D+00 -0.078542 -0.180850 Vib (Bot) 6 0.691256D+00 -0.160361 -0.369244 Vib (Bot) 7 0.564665D+00 -0.248209 -0.571523 Vib (Bot) 8 0.434266D+00 -0.362245 -0.834099 Vib (Bot) 9 0.361189D+00 -0.442266 -1.018354 Vib (V=0) 0.164526D+03 2.216234 5.103067 Vib (V=0) 1 0.446081D+01 0.649414 1.495331 Vib (V=0) 2 0.279932D+01 0.447053 1.029378 Vib (V=0) 3 0.202699D+01 0.306852 0.706552 Vib (V=0) 4 0.163670D+01 0.213969 0.492682 Vib (V=0) 5 0.147288D+01 0.168167 0.387218 Vib (V=0) 6 0.135313D+01 0.131340 0.302422 Vib (V=0) 7 0.125422D+01 0.098373 0.226513 Vib (V=0) 8 0.116226D+01 0.065303 0.150365 Vib (V=0) 9 0.111681D+01 0.047980 0.110478 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393580D+08 7.595034 17.488211 Rotational 0.291467D+06 5.464590 12.582683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013354 0.000000000 0.000001491 2 6 -0.000013570 0.000000000 -0.000011420 3 6 -0.000060711 0.000000000 0.000075491 4 6 0.000003123 0.000000000 -0.000011323 5 6 0.000003926 0.000000000 0.000022828 6 6 0.000003386 0.000000000 -0.000010151 7 1 0.000000330 -0.000002892 0.000000590 8 1 0.000000330 0.000002892 0.000000590 9 1 0.000006417 0.000000000 -0.000006033 10 1 0.000002390 0.000000035 -0.000000193 11 1 0.000002390 -0.000000035 -0.000000193 12 1 0.000001330 0.000002231 0.000001998 13 1 0.000001330 -0.000002231 0.000001998 14 8 0.000050132 0.000000000 -0.000055327 15 1 0.000001670 0.000001072 -0.000004572 16 1 0.000001670 -0.000001072 -0.000004572 17 1 -0.000003511 -0.000002984 0.000000501 18 1 -0.000003511 0.000002984 0.000000501 19 1 -0.000010474 0.000000000 -0.000002202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075491 RMS 0.000017054 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074464 RMS 0.000010619 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 --- -0.00019 0.00145 0.00179 0.00198 0.00236 Eigenvalues --- 0.02616 0.03332 0.03599 0.03973 0.03975 Eigenvalues --- 0.04242 0.04311 0.04622 0.04713 0.04718 Eigenvalues --- 0.04776 0.07215 0.07804 0.08198 0.10002 Eigenvalues --- 0.10940 0.12613 0.12735 0.12910 0.13722 Eigenvalues --- 0.14972 0.16266 0.16451 0.18168 0.19182 Eigenvalues --- 0.19724 0.22075 0.22511 0.27947 0.29188 Eigenvalues --- 0.30712 0.31431 0.32214 0.32326 0.32569 Eigenvalues --- 0.33220 0.33393 0.33497 0.33632 0.33706 Eigenvalues --- 0.34186 0.34244 0.34307 0.34639 0.35114 Eigenvalues --- 0.85872 Eigenvalue 1 is -1.90D-04 should be greater than 0.000000 Eigenvector: D20 D21 D17 D18 D12 1 -0.30663 -0.30663 -0.30616 -0.30616 -0.27929 D14 D13 D15 D19 D16 1 -0.27929 -0.27882 -0.27882 -0.27705 -0.27658 Angle between quadratic step and forces= 40.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024132 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.04D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88642 0.00000 0.00000 0.00001 0.00001 2.88643 R2 2.06745 0.00000 0.00000 -0.00001 -0.00001 2.06744 R3 2.06745 0.00000 0.00000 -0.00001 -0.00001 2.06744 R4 2.06929 0.00001 0.00000 0.00003 0.00003 2.06932 R5 2.88503 0.00002 0.00000 0.00004 0.00004 2.88507 R6 2.07904 0.00000 0.00000 -0.00001 -0.00001 2.07904 R7 2.07904 0.00000 0.00000 -0.00001 -0.00001 2.07904 R8 2.88379 0.00001 0.00000 -0.00001 -0.00001 2.88377 R9 2.30028 0.00007 0.00000 0.00010 0.00010 2.30038 R10 2.89160 0.00002 0.00000 0.00005 0.00005 2.89165 R11 2.08083 0.00000 0.00000 0.00001 0.00001 2.08084 R12 2.08083 0.00000 0.00000 0.00001 0.00001 2.08084 R13 2.89408 -0.00001 0.00000 -0.00005 -0.00005 2.89403 R14 2.07161 0.00000 0.00000 0.00000 0.00000 2.07162 R15 2.07161 0.00000 0.00000 0.00000 0.00000 2.07162 R16 2.07357 0.00000 0.00000 0.00000 0.00000 2.07357 R17 2.07357 0.00000 0.00000 0.00000 0.00000 2.07357 R18 2.07064 0.00000 0.00000 0.00001 0.00001 2.07065 A1 1.93596 0.00000 0.00000 0.00002 0.00002 1.93598 A2 1.93596 0.00000 0.00000 0.00002 0.00002 1.93598 A3 1.93209 0.00000 0.00000 -0.00002 -0.00002 1.93207 A4 1.87140 0.00000 0.00000 0.00000 0.00000 1.87140 A5 1.89328 0.00000 0.00000 -0.00001 -0.00001 1.89327 A6 1.89328 0.00000 0.00000 -0.00001 -0.00001 1.89327 A7 1.98278 0.00000 0.00000 -0.00004 -0.00004 1.98273 A8 1.93810 0.00000 0.00000 -0.00003 -0.00003 1.93808 A9 1.93810 0.00000 0.00000 -0.00003 -0.00003 1.93808 A10 1.88297 0.00000 0.00000 0.00003 0.00003 1.88299 A11 1.88297 0.00000 0.00000 0.00003 0.00003 1.88299 A12 1.83152 0.00000 0.00000 0.00006 0.00006 1.83158 A13 2.03413 0.00004 0.00000 0.00022 0.00022 2.03435 A14 2.12334 -0.00003 0.00000 -0.00015 -0.00015 2.12319 A15 2.12572 -0.00001 0.00000 -0.00007 -0.00007 2.12565 A16 1.99044 0.00000 0.00000 -0.00004 -0.00004 1.99040 A17 1.88566 0.00000 0.00000 0.00003 0.00003 1.88569 A18 1.88566 0.00000 0.00000 0.00003 0.00003 1.88569 A19 1.93225 0.00000 0.00000 -0.00001 -0.00001 1.93225 A20 1.93225 0.00000 0.00000 -0.00001 -0.00001 1.93225 A21 1.82977 0.00000 0.00000 0.00001 0.00001 1.82978 A22 1.96660 0.00002 0.00000 0.00013 0.00013 1.96673 A23 1.90185 -0.00001 0.00000 -0.00002 -0.00002 1.90183 A24 1.90185 -0.00001 0.00000 -0.00002 -0.00002 1.90183 A25 1.92258 -0.00001 0.00000 -0.00003 -0.00003 1.92254 A26 1.92258 -0.00001 0.00000 -0.00003 -0.00003 1.92254 A27 1.84419 0.00000 0.00000 -0.00004 -0.00004 1.84415 A28 1.94490 0.00000 0.00000 0.00004 0.00004 1.94494 A29 1.94490 0.00000 0.00000 0.00004 0.00004 1.94494 A30 1.93941 -0.00001 0.00000 -0.00009 -0.00009 1.93932 A31 1.87575 0.00000 0.00000 -0.00003 -0.00003 1.87573 A32 1.87780 0.00000 0.00000 0.00002 0.00002 1.87781 A33 1.87780 0.00000 0.00000 0.00002 0.00002 1.87781 D1 -1.03889 0.00000 0.00000 -0.00001 -0.00001 -1.03890 D2 1.08729 0.00000 0.00000 -0.00003 -0.00003 1.08726 D3 3.11813 0.00000 0.00000 0.00001 0.00001 3.11813 D4 1.03889 0.00000 0.00000 0.00001 0.00001 1.03890 D5 -3.11813 0.00000 0.00000 -0.00001 -0.00001 -3.11813 D6 -1.08729 0.00000 0.00000 0.00003 0.00003 -1.08726 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.01542 0.00000 0.00000 -0.00002 -0.00002 -1.01544 D9 1.01542 0.00000 0.00000 0.00002 0.00002 1.01544 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.98505 0.00000 0.00000 0.00005 0.00005 0.98509 D13 -2.15654 0.00000 0.00000 0.00005 0.00005 -2.15650 D14 -0.98505 0.00000 0.00000 -0.00005 -0.00005 -0.98509 D15 2.15654 0.00000 0.00000 -0.00005 -0.00005 2.15650 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 -0.98536 0.00000 0.00000 -0.00002 -0.00002 -0.98537 D18 0.98536 0.00000 0.00000 0.00002 0.00002 0.98537 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 2.15624 0.00000 0.00000 -0.00002 -0.00002 2.15622 D21 -2.15624 0.00000 0.00000 0.00002 0.00002 -2.15622 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -1.00214 0.00000 0.00000 0.00003 0.00003 -1.00210 D24 1.00214 0.00000 0.00000 -0.00003 -0.00003 1.00210 D25 1.01077 0.00000 0.00000 0.00000 0.00000 1.01077 D26 -3.13296 0.00000 0.00000 0.00003 0.00003 -3.13293 D27 -1.12869 0.00000 0.00000 -0.00003 -0.00003 -1.12872 D28 -1.01077 0.00000 0.00000 0.00000 0.00000 -1.01077 D29 1.12869 0.00000 0.00000 0.00003 0.00003 1.12872 D30 3.13296 0.00000 0.00000 -0.00003 -0.00003 3.13293 D31 -1.04757 0.00000 0.00000 -0.00001 -0.00001 -1.04759 D32 1.04757 0.00000 0.00000 0.00001 0.00001 1.04759 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.10783 0.00000 0.00000 -0.00005 -0.00005 3.10778 D35 -1.08021 0.00000 0.00000 -0.00003 -0.00003 -1.08024 D36 1.01381 0.00000 0.00000 -0.00004 -0.00004 1.01377 D37 1.08021 0.00000 0.00000 0.00003 0.00003 1.08024 D38 -3.10783 0.00000 0.00000 0.00005 0.00005 -3.10778 D39 -1.01381 0.00000 0.00000 0.00004 0.00004 -1.01377 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.582073D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5274 -DE/DX = 0.0 ! ! R2 R(1,17) 1.094 -DE/DX = 0.0 ! ! R3 R(1,18) 1.094 -DE/DX = 0.0 ! ! R4 R(1,19) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5267 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.526 -DE/DX = 0.0 ! ! R9 R(3,14) 1.2173 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.5302 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1011 -DE/DX = 0.0 ! ! R12 R(4,13) 1.1011 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5315 -DE/DX = 0.0 ! ! R14 R(5,10) 1.0963 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0963 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0973 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0973 -DE/DX = 0.0 ! ! R18 R(6,9) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,17) 110.9223 -DE/DX = 0.0 ! ! A2 A(2,1,18) 110.9223 -DE/DX = 0.0 ! ! A3 A(2,1,19) 110.7006 -DE/DX = 0.0 ! ! A4 A(17,1,18) 107.2234 -DE/DX = 0.0 ! ! A5 A(17,1,19) 108.477 -DE/DX = 0.0 ! ! A6 A(18,1,19) 108.477 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.6048 -DE/DX = 0.0 ! ! A8 A(1,2,15) 111.0451 -DE/DX = 0.0 ! ! A9 A(1,2,16) 111.0451 -DE/DX = 0.0 ! ! A10 A(3,2,15) 107.8861 -DE/DX = 0.0 ! ! A11 A(3,2,16) 107.8861 -DE/DX = 0.0 ! ! A12 A(15,2,16) 104.9382 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.5472 -DE/DX = 0.0 ! ! A14 A(2,3,14) 121.6582 -DE/DX = 0.0 ! ! A15 A(4,3,14) 121.7945 -DE/DX = 0.0 ! ! A16 A(3,4,5) 114.0438 -DE/DX = 0.0 ! ! A17 A(3,4,12) 108.0405 -DE/DX = 0.0 ! ! A18 A(3,4,13) 108.0405 -DE/DX = 0.0 ! ! A19 A(5,4,12) 110.7099 -DE/DX = 0.0 ! ! A20 A(5,4,13) 110.7099 -DE/DX = 0.0 ! ! A21 A(12,4,13) 104.8383 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.678 -DE/DX = 0.0 ! ! A23 A(4,5,10) 108.968 -DE/DX = 0.0 ! ! A24 A(4,5,11) 108.968 -DE/DX = 0.0 ! ! A25 A(6,5,10) 110.1556 -DE/DX = 0.0 ! ! A26 A(6,5,11) 110.1556 -DE/DX = 0.0 ! ! A27 A(10,5,11) 105.6643 -DE/DX = 0.0 ! ! A28 A(5,6,7) 111.4344 -DE/DX = 0.0 ! ! A29 A(5,6,8) 111.4344 -DE/DX = 0.0 ! ! A30 A(5,6,9) 111.1198 -DE/DX = 0.0 ! ! A31 A(7,6,8) 107.4727 -DE/DX = 0.0 ! ! A32 A(7,6,9) 107.5897 -DE/DX = 0.0 ! ! A33 A(8,6,9) 107.5897 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -59.5238 -DE/DX = 0.0 ! ! D2 D(17,1,2,15) 62.2969 -DE/DX = 0.0 ! ! D3 D(17,1,2,16) 178.6554 -DE/DX = 0.0 ! ! D4 D(18,1,2,3) 59.5238 -DE/DX = 0.0 ! ! D5 D(18,1,2,15) -178.6554 -DE/DX = 0.0 ! ! D6 D(18,1,2,16) -62.2969 -DE/DX = 0.0 ! ! D7 D(19,1,2,3) 180.0 -DE/DX = 0.0 ! ! D8 D(19,1,2,15) -58.1792 -DE/DX = 0.0 ! ! D9 D(19,1,2,16) 58.1792 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,14) 0.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,4) 56.4391 -DE/DX = 0.0 ! ! D13 D(15,2,3,14) -123.5609 -DE/DX = 0.0 ! ! D14 D(16,2,3,4) -56.4391 -DE/DX = 0.0 ! ! D15 D(16,2,3,14) 123.5609 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,12) -56.4567 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) 56.4567 -DE/DX = 0.0 ! ! D19 D(14,3,4,5) 0.0 -DE/DX = 0.0 ! ! D20 D(14,3,4,12) 123.5433 -DE/DX = 0.0 ! ! D21 D(14,3,4,13) -123.5433 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D23 D(3,4,5,10) -57.4182 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 57.4182 -DE/DX = 0.0 ! ! D25 D(12,4,5,6) 57.9127 -DE/DX = 0.0 ! ! D26 D(12,4,5,10) -179.5055 -DE/DX = 0.0 ! ! D27 D(12,4,5,11) -64.6691 -DE/DX = 0.0 ! ! D28 D(13,4,5,6) -57.9127 -DE/DX = 0.0 ! ! D29 D(13,4,5,10) 64.6691 -DE/DX = 0.0 ! ! D30 D(13,4,5,11) 179.5055 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -60.0216 -DE/DX = 0.0 ! ! D32 D(4,5,6,8) 60.0216 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) 178.0654 -DE/DX = 0.0 ! ! D35 D(10,5,6,8) -61.8914 -DE/DX = 0.0 ! ! D36 D(10,5,6,9) 58.087 -DE/DX = 0.0 ! ! D37 D(11,5,6,7) 61.8914 -DE/DX = 0.0 ! ! D38 D(11,5,6,8) -178.0654 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:53:49 2019.