Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324167/Gau-4048.inp" -scrdir="/scratch/webmo-13362/324167/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4049. 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; ------------- Cyclohexanone ------------- 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 O 5 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 1 D9 0 H 3 B12 2 A11 1 D10 0 H 2 B13 1 A12 6 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.53558 B2 1.53558 B3 1.53412 B4 1.51846 B5 1.51843 B6 1.11575 B7 1.11513 B8 1.21011 B9 1.11514 B10 1.11577 B11 1.11668 B12 1.11629 B13 1.11609 B14 1.11673 B15 1.11633 B16 1.11667 A1 110.85539 A2 111.18644 A3 111.23724 A4 115.86014 A5 110.00788 A6 107.59678 A7 122.03563 A8 109.97074 A9 110.33756 A10 110.0248 A11 109.31939 A12 109.57011 A13 109.81157 A14 109.32111 A15 110.02139 D1 57.65834 D2 -52.45217 D3 49.48856 D4 -172.05334 D5 71.0378 D6 -133.45247 D7 66.66067 D8 -174.80885 D9 179.58079 D10 -63.10662 D11 63.40495 D12 -179.18965 D13 63.09689 D14 -179.58193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 estimate D2E/DX2 ! ! R2 R(1,6) 1.5341 estimate D2E/DX2 ! ! R3 R(1,16) 1.1163 estimate D2E/DX2 ! ! R4 R(1,17) 1.1167 estimate D2E/DX2 ! ! R5 R(2,3) 1.5356 estimate D2E/DX2 ! ! R6 R(2,14) 1.1161 estimate D2E/DX2 ! ! R7 R(2,15) 1.1167 estimate D2E/DX2 ! ! R8 R(3,4) 1.5341 estimate D2E/DX2 ! ! R9 R(3,12) 1.1167 estimate D2E/DX2 ! ! R10 R(3,13) 1.1163 estimate D2E/DX2 ! ! R11 R(4,5) 1.5185 estimate D2E/DX2 ! ! R12 R(4,10) 1.1151 estimate D2E/DX2 ! ! R13 R(4,11) 1.1158 estimate D2E/DX2 ! ! R14 R(5,6) 1.5184 estimate D2E/DX2 ! ! R15 R(5,9) 1.2101 estimate D2E/DX2 ! ! R16 R(6,7) 1.1158 estimate D2E/DX2 ! ! R17 R(6,8) 1.1151 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.1802 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.3211 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.0214 estimate D2E/DX2 ! ! A4 A(6,1,16) 109.307 estimate D2E/DX2 ! ! A5 A(6,1,17) 109.8388 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.0781 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.8554 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.5701 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.8116 estimate D2E/DX2 ! ! A10 A(3,2,14) 109.5891 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.8109 estimate D2E/DX2 ! ! A12 A(14,2,15) 107.1274 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.1864 estimate D2E/DX2 ! ! A14 A(2,3,12) 110.0248 estimate D2E/DX2 ! ! A15 A(2,3,13) 109.3194 estimate D2E/DX2 ! ! A16 A(4,3,12) 109.8446 estimate D2E/DX2 ! ! A17 A(4,3,13) 109.3005 estimate D2E/DX2 ! ! A18 A(12,3,13) 107.0702 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.2372 estimate D2E/DX2 ! ! A20 A(3,4,10) 109.9707 estimate D2E/DX2 ! ! A21 A(3,4,11) 110.3376 estimate D2E/DX2 ! ! A22 A(5,4,10) 107.6081 estimate D2E/DX2 ! ! A23 A(5,4,11) 109.9898 estimate D2E/DX2 ! ! A24 A(10,4,11) 107.5909 estimate D2E/DX2 ! ! A25 A(4,5,6) 115.8601 estimate D2E/DX2 ! ! A26 A(4,5,9) 122.0356 estimate D2E/DX2 ! ! A27 A(6,5,9) 122.0363 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.2293 estimate D2E/DX2 ! ! A29 A(1,6,7) 110.3268 estimate D2E/DX2 ! ! A30 A(1,6,8) 110.0004 estimate D2E/DX2 ! ! A31 A(5,6,7) 110.0079 estimate D2E/DX2 ! ! A32 A(5,6,8) 107.5968 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.5731 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -57.6734 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 63.4049 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -179.1896 estimate D2E/DX2 ! ! D4 D(16,1,2,3) 63.0969 estimate D2E/DX2 ! ! D5 D(16,1,2,14) -175.8248 estimate D2E/DX2 ! ! D6 D(16,1,2,15) -58.4194 estimate D2E/DX2 ! ! D7 D(17,1,2,3) -179.5819 estimate D2E/DX2 ! ! D8 D(17,1,2,14) -58.5036 estimate D2E/DX2 ! ! D9 D(17,1,2,15) 58.9018 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 52.481 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 174.8479 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -66.6319 estimate D2E/DX2 ! ! D13 D(16,1,6,5) -68.2975 estimate D2E/DX2 ! ! D14 D(16,1,6,7) 54.0693 estimate D2E/DX2 ! ! D15 D(16,1,6,8) 172.5895 estimate D2E/DX2 ! ! D16 D(17,1,6,5) 174.4958 estimate D2E/DX2 ! ! D17 D(17,1,6,7) -63.1374 estimate D2E/DX2 ! ! D18 D(17,1,6,8) 55.3828 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 57.6583 estimate D2E/DX2 ! ! D20 D(1,2,3,12) 179.5808 estimate D2E/DX2 ! ! D21 D(1,2,3,13) -63.1066 estimate D2E/DX2 ! ! D22 D(14,2,3,4) -63.4088 estimate D2E/DX2 ! ! D23 D(14,2,3,12) 58.5137 estimate D2E/DX2 ! ! D24 D(14,2,3,13) 175.8263 estimate D2E/DX2 ! ! D25 D(15,2,3,4) 179.175 estimate D2E/DX2 ! ! D26 D(15,2,3,12) -58.9025 estimate D2E/DX2 ! ! D27 D(15,2,3,13) 58.4101 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -52.4522 estimate D2E/DX2 ! ! D29 D(2,3,4,10) 66.6607 estimate D2E/DX2 ! ! D30 D(2,3,4,11) -174.8089 estimate D2E/DX2 ! ! D31 D(12,3,4,5) -174.4793 estimate D2E/DX2 ! ! D32 D(12,3,4,10) -55.3665 estimate D2E/DX2 ! ! D33 D(12,3,4,11) 63.164 estimate D2E/DX2 ! ! D34 D(13,3,4,5) 68.3239 estimate D2E/DX2 ! ! D35 D(13,3,4,10) -172.5632 estimate D2E/DX2 ! ! D36 D(13,3,4,11) -54.0327 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 49.4886 estimate D2E/DX2 ! ! D38 D(3,4,5,9) -133.4525 estimate D2E/DX2 ! ! D39 D(10,4,5,6) -71.0272 estimate D2E/DX2 ! ! D40 D(10,4,5,9) 106.0318 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 172.046 estimate D2E/DX2 ! ! D42 D(11,4,5,9) -10.895 estimate D2E/DX2 ! ! D43 D(4,5,6,1) -49.5024 estimate D2E/DX2 ! ! D44 D(4,5,6,7) -172.0533 estimate D2E/DX2 ! ! D45 D(4,5,6,8) 71.0378 estimate D2E/DX2 ! ! D46 D(9,5,6,1) 133.4387 estimate D2E/DX2 ! ! D47 D(9,5,6,7) 10.8877 estimate D2E/DX2 ! ! D48 D(9,5,6,8) -106.0211 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 102 maximum allowed number of steps= 102. 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 1.535581 3 6 0 1.434969 0.000000 2.082263 4 6 0 2.225511 1.208531 1.564553 5 6 0 2.154289 1.304887 0.050832 6 6 0 0.764960 1.208802 -0.554291 7 1 0 0.836284 1.145808 -1.665980 8 1 0 0.222598 2.150602 -0.304543 9 8 0 3.137408 1.501431 -0.626819 10 1 0 1.799106 2.150164 1.982946 11 1 0 3.289940 1.145235 1.893062 12 1 0 1.418791 0.007676 3.198797 13 1 0 1.949716 -0.939498 1.768460 14 1 0 -0.542856 0.900673 1.909428 15 1 0 -0.549209 -0.895656 1.914072 16 1 0 0.476670 -0.939442 -0.369350 17 1 0 -1.049155 0.007655 -0.382315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535581 0.000000 3 C 2.528824 1.535577 0.000000 4 C 2.976788 2.532644 1.534121 0.000000 5 C 2.519182 2.923726 2.519298 1.518455 0.000000 6 C 1.534146 2.532575 2.976832 2.573463 1.518434 7 H 2.188089 3.501748 3.964924 3.517133 2.170228 8 H 2.183434 2.839136 3.433915 2.897012 2.138447 9 O 3.534194 4.095558 3.534362 2.391539 1.210109 10 H 3.433957 2.839035 2.183040 1.115144 2.138624 11 H 3.964713 3.501865 2.188214 1.115766 2.170023 12 H 3.499332 2.186164 1.116678 2.182567 3.483302 13 H 2.794906 2.176760 1.116286 2.175240 2.833613 14 H 2.179867 1.116094 2.180108 2.806700 3.300357 15 H 2.183461 1.116730 2.183449 3.499834 3.952589 16 H 1.116327 2.176816 2.794869 3.378196 2.833368 17 H 1.116669 2.186117 3.499296 3.994475 3.483171 6 7 8 9 10 6 C 0.000000 7 H 1.115754 0.000000 8 H 1.115131 1.799926 0.000000 9 O 2.391527 2.549803 3.003565 0.000000 10 H 2.897101 3.905179 2.778126 3.003794 0.000000 11 H 3.516974 4.322870 3.904973 2.549498 1.800151 12 H 3.994480 5.029981 4.277428 4.451997 2.492626 13 H 3.378464 4.169366 4.102316 3.620236 3.100758 14 H 2.806286 3.840008 2.655166 4.509745 2.655450 15 H 3.499801 4.347866 3.846768 5.078711 3.846602 16 H 2.175377 2.481700 3.101149 3.619900 4.102170 17 H 2.182508 2.549131 2.493115 4.451792 4.277545 11 12 13 14 15 11 H 0.000000 12 H 2.549545 0.000000 13 H 2.481499 1.795796 0.000000 14 H 3.840625 2.511568 3.101454 0.000000 15 H 4.347959 2.517847 2.503548 1.796346 0.000000 16 H 4.168798 3.810026 2.596170 3.101336 2.503670 17 H 5.029828 4.349151 3.810008 2.511156 2.517799 16 17 16 H 0.000000 17 H 1.795913 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.007803 -1.264425 -0.286091 2 6 0 1.778374 -0.000117 0.121039 3 6 0 1.008034 1.264399 -0.285863 4 6 0 -0.391793 1.286772 0.341442 5 6 0 -1.144553 0.000038 0.052695 6 6 0 -0.391884 -1.286690 0.341593 7 1 0 -0.972241 -2.161508 -0.036279 8 1 0 -0.311633 -1.388912 1.449126 9 8 0 -2.292132 0.000058 -0.331265 10 1 0 -0.311254 1.389214 1.448946 11 1 0 -0.972292 2.161362 -0.036773 12 1 0 1.576515 2.174507 0.023173 13 1 0 0.914669 1.298210 -1.397724 14 1 0 1.940469 -0.000442 1.225300 15 1 0 2.786501 -0.000158 -0.359342 16 1 0 0.914258 -1.297959 -1.397986 17 1 0 1.576172 -2.174644 0.022788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1817003 2.4992346 1.7424560 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.7415231177 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.49D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.888425525 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0101 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13132 -10.26758 -10.19744 -10.19743 -10.19437 Alpha occ. eigenvalues -- -10.19369 -10.19368 -1.03453 -0.83181 -0.75455 Alpha occ. eigenvalues -- -0.72253 -0.62270 -0.58839 -0.52921 -0.47274 Alpha occ. eigenvalues -- -0.45765 -0.44433 -0.43620 -0.41780 -0.39958 Alpha occ. eigenvalues -- -0.38950 -0.35765 -0.35636 -0.33084 -0.32532 Alpha occ. eigenvalues -- -0.32299 -0.23429 Alpha virt. eigenvalues -- -0.01230 0.08297 0.10314 0.12095 0.13630 Alpha virt. eigenvalues -- 0.15302 0.15441 0.15879 0.16109 0.17107 Alpha virt. eigenvalues -- 0.17850 0.20882 0.22870 0.23273 0.26196 Alpha virt. eigenvalues -- 0.26789 0.32151 0.35478 0.51704 0.51898 Alpha virt. eigenvalues -- 0.53368 0.54232 0.55728 0.58844 0.59766 Alpha virt. eigenvalues -- 0.62972 0.64277 0.65697 0.69930 0.70754 Alpha virt. eigenvalues -- 0.73788 0.74654 0.75995 0.81196 0.81498 Alpha virt. eigenvalues -- 0.83753 0.84242 0.86264 0.87671 0.88484 Alpha virt. eigenvalues -- 0.91208 0.91939 0.92829 0.93028 0.94746 Alpha virt. eigenvalues -- 0.98709 1.04871 1.10621 1.10629 1.16755 Alpha virt. eigenvalues -- 1.20894 1.35032 1.37396 1.39642 1.49182 Alpha virt. eigenvalues -- 1.51567 1.56029 1.65016 1.69476 1.69795 Alpha virt. eigenvalues -- 1.74763 1.78258 1.81842 1.82911 1.84336 Alpha virt. eigenvalues -- 1.88233 1.92933 1.93921 1.95576 1.98996 Alpha virt. eigenvalues -- 2.01927 2.05321 2.06833 2.12933 2.14571 Alpha virt. eigenvalues -- 2.22963 2.29613 2.31465 2.34087 2.35539 Alpha virt. eigenvalues -- 2.37369 2.44086 2.47743 2.57793 2.60558 Alpha virt. eigenvalues -- 2.62623 2.69577 2.72401 2.76640 2.98764 Alpha virt. eigenvalues -- 3.02179 3.99293 4.11172 4.24766 4.25251 Alpha virt. eigenvalues -- 4.51330 4.54558 4.58641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.037250 0.375295 -0.048444 -0.002672 -0.022459 0.324720 2 C 0.375295 5.014501 0.375307 -0.045469 -0.015667 -0.045474 3 C -0.048444 0.375307 5.037242 0.324700 -0.022450 -0.002671 4 C -0.002672 -0.045469 0.324700 5.324190 0.325459 -0.140387 5 C -0.022459 -0.015667 -0.022450 0.325459 4.459907 0.325487 6 C 0.324720 -0.045474 -0.002671 -0.140387 0.325487 5.324127 7 H -0.028247 0.004253 -0.000155 0.005959 -0.022761 0.346087 8 H -0.035154 -0.003264 -0.001474 0.003887 -0.029442 0.348378 9 O 0.001711 0.000090 0.001712 -0.079880 0.596200 -0.079880 10 H -0.001474 -0.003260 -0.035192 0.348385 -0.029431 0.003885 11 H -0.000155 0.004252 -0.028234 0.346068 -0.022775 0.005962 12 H 0.004958 -0.030882 0.365083 -0.028516 0.003089 -0.000297 13 H -0.005547 -0.039925 0.375285 -0.042759 -0.003101 0.000556 14 H -0.042625 0.371955 -0.042603 -0.002898 -0.001972 -0.002902 15 H -0.031788 0.366110 -0.031786 0.004574 0.000331 0.004574 16 H 0.375284 -0.039935 -0.005545 0.000557 -0.003102 -0.042745 17 H 0.365082 -0.030878 0.004958 -0.000297 0.003089 -0.028529 7 8 9 10 11 12 1 C -0.028247 -0.035154 0.001711 -0.001474 -0.000155 0.004958 2 C 0.004253 -0.003264 0.000090 -0.003260 0.004252 -0.030882 3 C -0.000155 -0.001474 0.001712 -0.035192 -0.028234 0.365083 4 C 0.005959 0.003887 -0.079880 0.348385 0.346068 -0.028516 5 C -0.022761 -0.029442 0.596200 -0.029431 -0.022775 0.003089 6 C 0.346087 0.348378 -0.079880 0.003885 0.005962 -0.000297 7 H 0.562384 -0.025559 0.003876 -0.000114 -0.000145 0.000015 8 H -0.025559 0.584125 0.000885 0.001100 -0.000114 -0.000007 9 O 0.003876 0.000885 7.993134 0.000884 0.003884 -0.000072 10 H -0.000114 0.001100 0.000884 0.584121 -0.025532 -0.006243 11 H -0.000145 -0.000114 0.003884 -0.025532 0.562361 -0.002493 12 H 0.000015 -0.000007 -0.000072 -0.006243 -0.002493 0.597608 13 H -0.000039 0.000095 0.000351 0.005473 -0.003410 -0.034534 14 H -0.000017 0.004766 -0.000013 0.004764 -0.000018 -0.003708 15 H -0.000149 -0.000026 0.000002 -0.000027 -0.000149 -0.002679 16 H -0.003406 0.005468 0.000351 0.000095 -0.000040 0.000006 17 H -0.002496 -0.006233 -0.000072 -0.000007 0.000015 -0.000178 13 14 15 16 17 1 C -0.005547 -0.042625 -0.031788 0.375284 0.365082 2 C -0.039925 0.371955 0.366110 -0.039935 -0.030878 3 C 0.375285 -0.042603 -0.031786 -0.005545 0.004958 4 C -0.042759 -0.002898 0.004574 0.000557 -0.000297 5 C -0.003101 -0.001972 0.000331 -0.003102 0.003089 6 C 0.000556 -0.002902 0.004574 -0.042745 -0.028529 7 H -0.000039 -0.000017 -0.000149 -0.003406 -0.002496 8 H 0.000095 0.004766 -0.000026 0.005468 -0.006233 9 O 0.000351 -0.000013 0.000002 0.000351 -0.000072 10 H 0.005473 0.004764 -0.000027 0.000095 -0.000007 11 H -0.003410 -0.000018 -0.000149 -0.000040 0.000015 12 H -0.034534 -0.003708 -0.002679 0.000006 -0.000178 13 H 0.598887 0.005533 -0.003687 0.005034 0.000006 14 H 0.005533 0.611712 -0.033645 0.005534 -0.003709 15 H -0.003687 -0.033645 0.598176 -0.003684 -0.002681 16 H 0.005034 0.005534 -0.003684 0.598864 -0.034523 17 H 0.000006 -0.003709 -0.002681 -0.034523 0.597602 Mulliken charges: 1 1 C -0.265736 2 C -0.257007 3 C -0.265732 4 C -0.340900 5 C 0.459597 6 C -0.340891 7 H 0.160516 8 H 0.152568 9 O -0.443162 10 H 0.152571 11 H 0.160522 12 H 0.138850 13 H 0.141785 14 H 0.129845 15 H 0.136534 16 H 0.141787 17 H 0.138851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014902 2 C 0.009372 3 C 0.014904 4 C -0.027806 5 C 0.459597 6 C -0.027807 9 O -0.443162 Electronic spatial extent (au): = 747.7359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8655 Y= -0.0001 Z= 0.8553 Tot= 2.9904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.3198 YY= -41.4675 ZZ= -41.9062 XY= 0.0002 XZ= -1.8324 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4219 YY= 3.4304 ZZ= 2.9916 XY= 0.0002 XZ= -1.8324 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.9193 YYY= -0.0013 ZZZ= -0.2570 XYY= -3.6025 XXY= -0.0005 XXZ= 3.2985 XZZ= -2.8506 YZZ= 0.0000 YYZ= -0.0480 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -563.7036 YYYY= -351.2872 ZZZZ= -97.2636 XXXY= -0.0004 XXXZ= -8.8020 YYYX= 0.0009 YYYZ= -0.0031 ZZZX= 2.2268 ZZZY= -0.0007 XXYY= -143.0744 XXZZ= -102.9503 YYZZ= -77.0711 XXYZ= -0.0014 YYXZ= 2.8329 ZZXY= 0.0006 N-N= 3.087415231177D+02 E-N=-1.337157494697D+03 KE= 3.067904095922D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011833523 -0.007293775 -0.001957687 2 6 -0.008483993 -0.005970259 0.005826326 3 6 -0.002363522 -0.007327261 0.011755874 4 6 0.010362189 0.002427202 0.009937282 5 6 -0.001420626 0.007504517 0.000964996 6 6 -0.005588785 0.002411595 -0.013242499 7 1 0.002233659 0.003480678 0.013244600 8 1 0.003405661 -0.007788184 -0.001464286 9 8 0.010305670 -0.000308595 -0.007094663 10 1 0.002625526 -0.007763691 -0.002694945 11 1 -0.011606241 0.003490988 -0.006761843 12 1 0.001407502 -0.001241576 -0.011906555 13 1 -0.004748428 0.008819393 0.003679809 14 1 0.004306358 -0.008359432 -0.002942241 15 1 0.004914097 0.010325919 -0.003384076 16 1 -0.005139539 0.008849705 0.003121049 17 1 0.011623997 -0.001257225 0.002918858 ------------------------------------------------------------------- Cartesian Forces: Max 0.013244600 RMS 0.006957243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013261464 RMS 0.004085489 Search for a local minimum. Step number 1 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00514 0.00525 0.00551 0.00845 0.02196 Eigenvalues --- 0.02631 0.03976 0.04153 0.04328 0.04839 Eigenvalues --- 0.04958 0.05531 0.05851 0.06047 0.06826 Eigenvalues --- 0.07993 0.08049 0.08053 0.08355 0.09176 Eigenvalues --- 0.09186 0.09515 0.12025 0.12402 0.16242 Eigenvalues --- 0.16628 0.22560 0.24950 0.27679 0.27989 Eigenvalues --- 0.28228 0.29045 0.30054 0.30136 0.31898 Eigenvalues --- 0.31903 0.31904 0.31939 0.31943 0.31963 Eigenvalues --- 0.31997 0.31998 0.32061 0.32063 0.99903 RFO step: Lambda=-5.88824801D-03 EMin= 5.13976946D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01840068 RMS(Int)= 0.00044273 Iteration 2 RMS(Cart)= 0.00036932 RMS(Int)= 0.00029564 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90183 -0.00009 0.00000 -0.00122 -0.00136 2.90046 R2 2.89912 0.00522 0.00000 0.01759 0.01758 2.91670 R3 2.10955 -0.01067 0.00000 -0.03282 -0.03282 2.07674 R4 2.11020 -0.01193 0.00000 -0.03671 -0.03671 2.07348 R5 2.90182 -0.00009 0.00000 -0.00126 -0.00140 2.90042 R6 2.10911 -0.00983 0.00000 -0.03019 -0.03019 2.07892 R7 2.11031 -0.01184 0.00000 -0.03646 -0.03646 2.07385 R8 2.89907 0.00524 0.00000 0.01766 0.01765 2.91672 R9 2.11021 -0.01193 0.00000 -0.03673 -0.03673 2.07348 R10 2.10947 -0.01065 0.00000 -0.03273 -0.03273 2.07675 R11 2.86946 0.00362 0.00000 0.01255 0.01270 2.88216 R12 2.10732 -0.00857 0.00000 -0.02625 -0.02625 2.08107 R13 2.10849 -0.01326 0.00000 -0.04070 -0.04070 2.06780 R14 2.86943 0.00362 0.00000 0.01258 0.01273 2.88215 R15 2.28677 0.01229 0.00000 0.01223 0.01223 2.29901 R16 2.10847 -0.01325 0.00000 -0.04066 -0.04066 2.06781 R17 2.10729 -0.00856 0.00000 -0.02622 -0.02622 2.08107 A1 1.94046 0.00053 0.00000 0.01160 0.01143 1.95189 A2 1.90801 -0.00006 0.00000 -0.00651 -0.00643 1.90158 A3 1.92024 0.00043 0.00000 0.01076 0.01067 1.93090 A4 1.90777 -0.00050 0.00000 -0.00741 -0.00737 1.90040 A5 1.91705 0.00011 0.00000 0.00311 0.00296 1.92000 A6 1.86886 -0.00056 0.00000 -0.01264 -0.01263 1.85624 A7 1.93479 -0.00005 0.00000 -0.00010 -0.00037 1.93442 A8 1.91236 -0.00027 0.00000 -0.00256 -0.00250 1.90986 A9 1.91657 0.00059 0.00000 0.00747 0.00752 1.92409 A10 1.91269 -0.00029 0.00000 -0.00282 -0.00276 1.90993 A11 1.91656 0.00059 0.00000 0.00744 0.00749 1.92405 A12 1.86973 -0.00059 0.00000 -0.00977 -0.00979 1.85994 A13 1.94057 0.00052 0.00000 0.01151 0.01135 1.95192 A14 1.92030 0.00042 0.00000 0.01068 0.01060 1.93089 A15 1.90798 -0.00006 0.00000 -0.00653 -0.00645 1.90154 A16 1.91715 0.00011 0.00000 0.00298 0.00283 1.91998 A17 1.90765 -0.00049 0.00000 -0.00720 -0.00716 1.90049 A18 1.86873 -0.00056 0.00000 -0.01254 -0.01253 1.85620 A19 1.94146 0.00278 0.00000 0.02299 0.02317 1.96463 A20 1.91935 -0.00254 0.00000 -0.01662 -0.01650 1.90285 A21 1.92575 0.00323 0.00000 0.02844 0.02849 1.95424 A22 1.87812 0.00024 0.00000 -0.00546 -0.00551 1.87260 A23 1.91968 -0.00397 0.00000 -0.02591 -0.02646 1.89322 A24 1.87782 0.00005 0.00000 -0.00545 -0.00549 1.87232 A25 2.02214 -0.00436 0.00000 -0.01177 -0.01287 2.00927 A26 2.12992 0.00221 0.00000 0.00814 0.00648 2.13641 A27 2.12994 0.00223 0.00000 0.00821 0.00655 2.13649 A28 1.94132 0.00279 0.00000 0.02308 0.02326 1.96457 A29 1.92557 0.00325 0.00000 0.02862 0.02867 1.95424 A30 1.91987 -0.00258 0.00000 -0.01711 -0.01699 1.90288 A31 1.92000 -0.00399 0.00000 -0.02614 -0.02669 1.89331 A32 1.87792 0.00026 0.00000 -0.00527 -0.00532 1.87260 A33 1.87750 0.00007 0.00000 -0.00521 -0.00524 1.87226 D1 -1.00659 0.00116 0.00000 0.02074 0.02082 -0.98577 D2 1.10663 0.00058 0.00000 0.01547 0.01550 1.12213 D3 -3.12745 0.00006 0.00000 0.00648 0.00654 -3.12091 D4 1.10125 0.00083 0.00000 0.01460 0.01462 1.11587 D5 -3.06872 0.00026 0.00000 0.00933 0.00931 -3.05941 D6 -1.01961 -0.00027 0.00000 0.00034 0.00035 -1.01926 D7 -3.13430 0.00036 0.00000 0.00169 0.00167 -3.13263 D8 -1.02108 -0.00021 0.00000 -0.00359 -0.00365 -1.02473 D9 1.02803 -0.00073 0.00000 -0.01258 -0.01261 1.01542 D10 0.91597 0.00021 0.00000 -0.02094 -0.02113 0.89484 D11 3.05167 -0.00070 0.00000 -0.01851 -0.01832 3.03335 D12 -1.16295 -0.00022 0.00000 -0.01790 -0.01796 -1.18090 D13 -1.19202 0.00028 0.00000 -0.01532 -0.01548 -1.20749 D14 0.94369 -0.00063 0.00000 -0.01290 -0.01267 0.93102 D15 3.01226 -0.00015 0.00000 -0.01229 -0.01230 2.99995 D16 3.04553 0.00118 0.00000 0.00252 0.00235 3.04787 D17 -1.10196 0.00027 0.00000 0.00494 0.00515 -1.09680 D18 0.96661 0.00076 0.00000 0.00555 0.00552 0.97213 D19 1.00633 -0.00115 0.00000 -0.02058 -0.02066 0.98567 D20 3.13428 -0.00037 0.00000 -0.00179 -0.00177 3.13251 D21 -1.10142 -0.00083 0.00000 -0.01464 -0.01466 -1.11607 D22 -1.10669 -0.00059 0.00000 -0.01546 -0.01550 -1.12219 D23 1.02126 0.00019 0.00000 0.00334 0.00340 1.02465 D24 3.06875 -0.00028 0.00000 -0.00951 -0.00949 3.05925 D25 3.12719 -0.00005 0.00000 -0.00630 -0.00636 3.12083 D26 -1.02804 0.00073 0.00000 0.01250 0.01253 -1.01551 D27 1.01945 0.00026 0.00000 -0.00035 -0.00036 1.01909 D28 -0.91546 -0.00022 0.00000 0.02061 0.02080 -0.89467 D29 1.16345 0.00020 0.00000 0.01759 0.01764 1.18109 D30 -3.05099 0.00068 0.00000 0.01808 0.01789 -3.03310 D31 -3.04524 -0.00118 0.00000 -0.00262 -0.00245 -3.04769 D32 -0.96633 -0.00076 0.00000 -0.00564 -0.00560 -0.97193 D33 1.10242 -0.00028 0.00000 -0.00515 -0.00536 1.09706 D34 1.19248 -0.00028 0.00000 0.01506 0.01521 1.20769 D35 -3.01180 0.00014 0.00000 0.01204 0.01206 -2.99974 D36 -0.94305 0.00062 0.00000 0.01253 0.01230 -0.93075 D37 0.86374 -0.00250 0.00000 -0.04720 -0.04697 0.81677 D38 -2.32918 -0.00078 0.00000 0.05182 0.05197 -2.27721 D39 -1.23966 -0.00120 0.00000 -0.03704 -0.03691 -1.27657 D40 1.85060 0.00052 0.00000 0.06197 0.06203 1.91264 D41 3.00277 0.00074 0.00000 -0.01341 -0.01360 2.98917 D42 -0.19015 0.00246 0.00000 0.08560 0.08535 -0.10481 D43 -0.86398 0.00251 0.00000 0.04736 0.04713 -0.81685 D44 -3.00290 -0.00075 0.00000 0.01343 0.01362 -2.98928 D45 1.23984 0.00117 0.00000 0.03677 0.03665 1.27650 D46 2.32894 0.00079 0.00000 -0.05166 -0.05182 2.27713 D47 0.19003 -0.00247 0.00000 -0.08558 -0.08533 0.10470 D48 -1.85042 -0.00055 0.00000 -0.06224 -0.06230 -1.91271 Item Value Threshold Converged? Maximum Force 0.013261 0.000450 NO RMS Force 0.004085 0.000300 NO Maximum Displacement 0.066113 0.001800 NO RMS Displacement 0.018356 0.001200 NO Predicted change in Energy=-3.117149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009319 0.000830 0.007313 2 6 0 -0.009464 -0.011621 1.542122 3 6 0 1.424864 0.000721 2.088261 4 6 0 2.228897 1.208880 1.562752 5 6 0 2.163314 1.339872 0.044629 6 6 0 0.767895 1.209070 -0.556900 7 1 0 0.862689 1.162451 -1.646026 8 1 0 0.219511 2.133107 -0.315663 9 8 0 3.157773 1.486113 -0.640747 10 1 0 1.808461 2.132931 1.989513 11 1 0 3.280478 1.162035 1.861619 12 1 0 1.420797 0.001100 3.185494 13 1 0 1.931691 -0.924741 1.781050 14 1 0 -0.550711 0.870516 1.915147 15 1 0 -0.550011 -0.891049 1.914655 16 1 0 0.458299 -0.924515 -0.357088 17 1 0 -1.036141 0.001165 -0.379435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534860 0.000000 3 C 2.527296 1.534834 0.000000 4 C 2.981339 2.549570 1.543462 0.000000 5 C 2.552403 2.964790 2.552462 1.525174 0.000000 6 C 1.543451 2.549562 2.981374 2.574383 1.525169 7 H 2.200747 3.507617 3.951019 3.487826 2.140424 8 H 2.168705 2.846692 3.432025 2.901771 2.130118 9 O 3.557599 4.127894 3.557645 2.407296 1.216583 10 H 3.432097 2.846772 2.168690 1.101254 2.130125 11 H 3.950900 3.507601 2.200755 1.094230 2.140358 12 H 3.485121 2.178642 1.097241 2.178313 3.494091 13 H 2.787534 2.158462 1.098969 2.165254 2.863089 14 H 2.165476 1.100118 2.165504 2.822214 3.329423 15 H 2.173879 1.097436 2.173827 3.500838 3.979464 16 H 1.098962 2.158512 2.787479 3.372266 2.862849 17 H 1.097240 2.178671 3.485120 3.986368 3.494063 6 7 8 9 10 6 C 0.000000 7 H 1.094237 0.000000 8 H 1.101256 1.767969 0.000000 9 O 2.407343 2.526411 3.026163 0.000000 10 H 2.901812 3.879878 2.799750 3.026100 0.000000 11 H 3.487767 4.260196 3.879828 2.526245 1.768002 12 H 3.986350 5.000380 4.271609 4.456732 2.474946 13 H 3.372474 4.152587 4.083896 3.630508 3.067246 14 H 2.822118 3.842508 2.676545 4.545811 2.676735 15 H 3.500851 4.346381 3.835623 5.092017 3.835681 16 H 2.165170 2.486025 3.067212 3.630254 4.083803 17 H 2.178319 2.560936 2.475057 4.456710 4.271779 11 12 13 14 15 11 H 0.000000 12 H 2.561021 0.000000 13 H 2.486031 1.758026 0.000000 14 H 3.842637 2.501302 3.066472 0.000000 15 H 4.346333 2.508993 2.485524 1.761565 0.000000 16 H 4.152234 3.785901 2.596636 3.066477 2.485683 17 H 5.000314 4.329579 3.785898 2.501303 2.509026 16 17 16 H 0.000000 17 H 1.758047 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018720 -1.263653 -0.282526 2 6 0 1.795988 -0.000027 0.111045 3 6 0 1.018803 1.263643 -0.282450 4 6 0 -0.392667 1.287190 0.341630 5 6 0 -1.168665 -0.000005 0.082572 6 6 0 -0.392682 -1.287193 0.341678 7 1 0 -0.987543 -2.130141 -0.022922 8 1 0 -0.300647 -1.399833 1.433285 9 8 0 -2.306216 0.000041 -0.348766 10 1 0 -0.300697 1.399917 1.433232 11 1 0 -0.987538 2.130055 -0.023126 12 1 0 1.573051 2.164758 0.008648 13 1 0 0.924575 1.298378 -1.376820 14 1 0 1.968512 -0.000104 1.197551 15 1 0 2.785780 -0.000015 -0.362956 16 1 0 0.924288 -1.298258 -1.376876 17 1 0 1.572966 -2.164821 0.008409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1964238 2.4620034 1.7254608 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.3153100462 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.71D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000332 -0.000017 Ang= 0.04 deg. 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. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.891051347 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436026 -0.001419638 0.000495748 2 6 0.000277340 0.001459250 -0.000203976 3 6 -0.000299510 -0.001419960 -0.000577521 4 6 0.000625690 0.003225745 0.001264435 5 6 0.000121225 -0.008700308 -0.000078209 6 6 -0.000960932 0.003238389 -0.001042263 7 1 0.000244052 -0.000061882 0.000100135 8 1 -0.000684412 -0.000116344 0.000253154 9 8 -0.000636444 0.002364633 0.000430784 10 1 -0.000476467 -0.000114978 0.000549799 11 1 -0.000005419 -0.000058271 -0.000255271 12 1 0.000442542 0.000844725 -0.000427218 13 1 0.000181624 -0.000094526 0.000064565 14 1 -0.000231558 -0.000010405 0.000162694 15 1 0.000410025 0.000123478 -0.000285792 16 1 -0.000001374 -0.000104146 -0.000189706 17 1 0.000557592 0.000844238 -0.000261358 ------------------------------------------------------------------- Cartesian Forces: Max 0.008700308 RMS 0.001519689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001468302 RMS 0.000512559 Search for a local minimum. Step number 2 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-03 DEPred=-3.12D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.0454D-01 7.3539D-01 Trust test= 8.42D-01 RLast= 2.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00502 0.00543 0.00586 0.00898 0.02135 Eigenvalues --- 0.02675 0.03854 0.03989 0.04396 0.04819 Eigenvalues --- 0.04944 0.05491 0.05783 0.05986 0.06905 Eigenvalues --- 0.08012 0.08116 0.08191 0.08482 0.09423 Eigenvalues --- 0.09511 0.09722 0.12093 0.12176 0.16357 Eigenvalues --- 0.17197 0.22780 0.24956 0.27755 0.27984 Eigenvalues --- 0.28240 0.29094 0.29223 0.30152 0.30162 Eigenvalues --- 0.31900 0.31904 0.31941 0.31953 0.31977 Eigenvalues --- 0.31980 0.31998 0.32062 0.32112 0.99706 RFO step: Lambda=-8.57430520D-04 EMin= 5.01852206D-03 Quartic linear search produced a step of -0.10323. Iteration 1 RMS(Cart)= 0.01834718 RMS(Int)= 0.00096134 Iteration 2 RMS(Cart)= 0.00076722 RMS(Int)= 0.00065242 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00065242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90046 0.00002 0.00014 0.00260 0.00239 2.90285 R2 2.91670 -0.00074 -0.00182 0.00314 0.00132 2.91802 R3 2.07674 0.00015 0.00339 -0.00960 -0.00622 2.07052 R4 2.07348 -0.00043 0.00379 -0.01243 -0.00864 2.06484 R5 2.90042 0.00003 0.00014 0.00263 0.00242 2.90284 R6 2.07892 0.00016 0.00312 -0.00878 -0.00566 2.07326 R7 2.07385 -0.00040 0.00376 -0.01226 -0.00850 2.06535 R8 2.91672 -0.00075 -0.00182 0.00313 0.00131 2.91803 R9 2.07348 -0.00043 0.00379 -0.01243 -0.00864 2.06484 R10 2.07675 0.00015 0.00338 -0.00959 -0.00621 2.07054 R11 2.88216 0.00002 -0.00131 0.00105 0.00010 2.88227 R12 2.08107 0.00030 0.00271 -0.00718 -0.00447 2.07660 R13 2.06780 -0.00007 0.00420 -0.01264 -0.00844 2.05936 R14 2.88215 0.00001 -0.00131 0.00105 0.00010 2.88226 R15 2.29901 -0.00048 -0.00126 0.00329 0.00203 2.30104 R16 2.06781 -0.00008 0.00420 -0.01264 -0.00844 2.05937 R17 2.08107 0.00030 0.00271 -0.00717 -0.00447 2.07661 A1 1.95189 -0.00018 -0.00118 -0.00067 -0.00214 1.94975 A2 1.90158 0.00004 0.00066 0.00345 0.00435 1.90593 A3 1.93090 0.00055 -0.00110 0.00471 0.00354 1.93444 A4 1.90040 0.00026 0.00076 0.00050 0.00126 1.90166 A5 1.92000 -0.00073 -0.00031 -0.00663 -0.00674 1.91327 A6 1.85624 0.00008 0.00130 -0.00133 -0.00009 1.85615 A7 1.93442 0.00039 0.00004 0.00857 0.00848 1.94290 A8 1.90986 0.00006 0.00026 -0.00158 -0.00137 1.90850 A9 1.92409 -0.00030 -0.00078 -0.00083 -0.00149 1.92260 A10 1.90993 0.00005 0.00028 -0.00169 -0.00146 1.90847 A11 1.92405 -0.00030 -0.00077 -0.00081 -0.00146 1.92259 A12 1.85994 0.00009 0.00101 -0.00422 -0.00323 1.85671 A13 1.95192 -0.00018 -0.00117 -0.00071 -0.00217 1.94975 A14 1.93089 0.00055 -0.00109 0.00470 0.00354 1.93443 A15 1.90154 0.00005 0.00067 0.00348 0.00438 1.90591 A16 1.91998 -0.00073 -0.00029 -0.00666 -0.00675 1.91323 A17 1.90049 0.00025 0.00074 0.00049 0.00122 1.90172 A18 1.85620 0.00008 0.00129 -0.00127 -0.00004 1.85616 A19 1.96463 -0.00117 -0.00239 -0.01108 -0.01298 1.95164 A20 1.90285 -0.00012 0.00170 -0.00725 -0.00569 1.89715 A21 1.95424 0.00036 -0.00294 0.01519 0.01210 1.96635 A22 1.87260 0.00074 0.00057 0.00613 0.00665 1.87925 A23 1.89322 0.00026 0.00273 -0.00580 -0.00329 1.88993 A24 1.87232 0.00000 0.00057 0.00315 0.00379 1.87611 A25 2.00927 0.00124 0.00133 -0.00750 -0.00833 2.00094 A26 2.13641 -0.00057 -0.00067 0.00689 0.00207 2.13848 A27 2.13649 -0.00059 -0.00068 0.00686 0.00203 2.13852 A28 1.96457 -0.00117 -0.00240 -0.01103 -0.01294 1.95163 A29 1.95424 0.00036 -0.00296 0.01525 0.01214 1.96638 A30 1.90288 -0.00012 0.00175 -0.00741 -0.00581 1.89707 A31 1.89331 0.00025 0.00276 -0.00592 -0.00339 1.88992 A32 1.87260 0.00075 0.00055 0.00620 0.00669 1.87929 A33 1.87226 0.00000 0.00054 0.00327 0.00388 1.87615 D1 -0.98577 -0.00056 -0.00215 0.01590 0.01392 -0.97185 D2 1.12213 -0.00021 -0.00160 0.01823 0.01663 1.13875 D3 -3.12091 -0.00025 -0.00068 0.01169 0.01103 -3.10987 D4 1.11587 -0.00033 -0.00151 0.01841 0.01704 1.13291 D5 -3.05941 0.00003 -0.00096 0.02073 0.01974 -3.03967 D6 -1.01926 -0.00001 -0.00004 0.01419 0.01415 -1.00511 D7 -3.13263 0.00011 -0.00017 0.02154 0.02157 -3.11106 D8 -1.02473 0.00046 0.00038 0.02386 0.02428 -1.00046 D9 1.01542 0.00043 0.00130 0.01732 0.01868 1.03410 D10 0.89484 0.00008 0.00218 0.01303 0.01559 0.91043 D11 3.03335 -0.00019 0.00189 0.00850 0.01053 3.04388 D12 -1.18090 -0.00004 0.00185 0.01709 0.01903 -1.16187 D13 -1.20749 -0.00004 0.00160 0.00881 0.01068 -1.19681 D14 0.93102 -0.00030 0.00131 0.00427 0.00562 0.93663 D15 2.99995 -0.00016 0.00127 0.01287 0.01411 3.01407 D16 3.04787 0.00013 -0.00024 0.01383 0.01383 3.06170 D17 -1.09680 -0.00013 -0.00053 0.00930 0.00877 -1.08804 D18 0.97213 0.00001 -0.00057 0.01790 0.01726 0.98939 D19 0.98567 0.00057 0.00213 -0.01581 -0.01384 0.97183 D20 3.13251 -0.00011 0.00018 -0.02150 -0.02153 3.11098 D21 -1.11607 0.00033 0.00151 -0.01829 -0.01691 -1.13299 D22 -1.12219 0.00021 0.00160 -0.01820 -0.01660 -1.13879 D23 1.02465 -0.00047 -0.00035 -0.02390 -0.02429 1.00037 D24 3.05925 -0.00002 0.00098 -0.02068 -0.01967 3.03958 D25 3.12083 0.00025 0.00066 -0.01161 -0.01097 3.10986 D26 -1.01551 -0.00043 -0.00129 -0.01730 -0.01866 -1.03417 D27 1.01909 0.00001 0.00004 -0.01409 -0.01404 1.00504 D28 -0.89467 -0.00008 -0.00215 -0.01321 -0.01574 -0.91041 D29 1.18109 0.00004 -0.00182 -0.01727 -0.01918 1.16191 D30 -3.03310 0.00019 -0.00185 -0.00876 -0.01075 -3.04386 D31 -3.04769 -0.00013 0.00025 -0.01396 -0.01394 -3.06163 D32 -0.97193 -0.00001 0.00058 -0.01802 -0.01738 -0.98931 D33 1.09706 0.00013 0.00055 -0.00951 -0.00896 1.08811 D34 1.20769 0.00004 -0.00157 -0.00898 -0.01083 1.19686 D35 -2.99974 0.00016 -0.00124 -0.01304 -0.01426 -3.01400 D36 -0.93075 0.00030 -0.00127 -0.00453 -0.00584 -0.93659 D37 0.81677 0.00111 0.00485 0.04934 0.05410 0.87087 D38 -2.27721 -0.00086 -0.00537 -0.09573 -0.10101 -2.37822 D39 -1.27657 0.00147 0.00381 0.06089 0.06453 -1.21205 D40 1.91264 -0.00050 -0.00640 -0.08418 -0.09058 1.82205 D41 2.98917 0.00095 0.00140 0.05695 0.05830 3.04748 D42 -0.10481 -0.00102 -0.00881 -0.08811 -0.09680 -0.20161 D43 -0.81685 -0.00111 -0.00487 -0.04925 -0.05403 -0.87088 D44 -2.98928 -0.00095 -0.00141 -0.05688 -0.05824 -3.04751 D45 1.27650 -0.00147 -0.00378 -0.06093 -0.06454 1.21195 D46 2.27713 0.00086 0.00535 0.09582 0.10109 2.37821 D47 0.10470 0.00102 0.00881 0.08819 0.09688 0.20157 D48 -1.91271 0.00050 0.00643 0.08414 0.09057 -1.82214 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.097408 0.001800 NO RMS Displacement 0.018436 0.001200 NO Predicted change in Energy=-5.189970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014736 -0.000405 0.005289 2 6 0 -0.008289 -0.016848 1.541311 3 6 0 1.424861 -0.000549 2.094000 4 6 0 2.230294 1.202808 1.557694 5 6 0 2.176099 1.288326 0.035829 6 6 0 0.773155 1.202962 -0.556430 7 1 0 0.861437 1.177149 -1.642311 8 1 0 0.241740 2.127199 -0.290064 9 8 0 3.159795 1.523700 -0.642129 10 1 0 1.792392 2.127086 1.959575 11 1 0 3.276489 1.176855 1.861647 12 1 0 1.419882 0.018867 3.186483 13 1 0 1.933361 -0.926838 1.804287 14 1 0 -0.552519 0.858786 1.916489 15 1 0 -0.544470 -0.894626 1.910811 16 1 0 0.436988 -0.926643 -0.366904 17 1 0 -1.037456 0.019036 -0.378881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536124 0.000000 3 C 2.536760 1.536116 0.000000 4 C 2.982925 2.549330 1.544154 0.000000 5 C 2.541951 2.956604 2.541972 1.525229 0.000000 6 C 1.544148 2.549335 2.982941 2.567640 1.525224 7 H 2.206558 3.509630 3.957832 3.480584 2.134678 8 H 2.163264 2.830793 3.407469 2.867587 2.133461 9 O 3.580460 4.144570 3.580465 2.409599 1.217656 10 H 3.407515 2.830874 2.163325 1.098888 2.133435 11 H 3.957799 3.509603 2.206534 1.089764 2.134689 12 H 3.489770 2.178885 1.092667 2.170584 3.479944 13 H 2.808871 2.160381 1.095682 2.164341 2.844876 14 H 2.163356 1.097124 2.163330 2.826859 3.341667 15 H 2.170544 1.092938 2.170529 3.496174 3.960092 16 H 1.095672 2.160389 2.808842 3.384463 2.844783 17 H 1.092667 2.178901 3.489775 3.978672 3.479945 6 7 8 9 10 6 C 0.000000 7 H 1.089769 0.000000 8 H 1.098893 1.764990 0.000000 9 O 2.409620 2.530398 3.000534 0.000000 10 H 2.867600 3.839614 2.732288 3.000455 0.000000 11 H 3.480583 4.255608 3.839625 2.530378 1.764957 12 H 3.978660 4.997072 4.233139 4.466552 2.467519 13 H 3.384540 4.177897 4.071244 3.673449 3.061117 14 H 2.826871 3.842614 2.666195 4.557402 2.666279 15 H 3.496182 4.346665 3.820131 5.107581 3.820215 16 H 2.164289 2.496550 3.061041 3.673365 4.071226 17 H 2.170604 2.557983 2.467505 4.466569 4.233236 11 12 13 14 15 11 H 0.000000 12 H 2.557951 0.000000 13 H 2.496559 1.751710 0.000000 14 H 3.842587 2.491729 3.062784 0.000000 15 H 4.346628 2.514058 2.480329 1.753440 0.000000 16 H 4.177788 3.806131 2.636893 3.062804 2.480376 17 H 4.997063 4.330166 3.806134 2.491801 2.514061 16 17 16 H 0.000000 17 H 1.751696 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.023913 -1.268381 -0.277077 2 6 0 1.797866 -0.000003 0.112652 3 6 0 1.023930 1.268379 -0.277068 4 6 0 -0.393266 1.283815 0.335901 5 6 0 -1.157565 -0.000009 0.029357 6 6 0 -0.393268 -1.283825 0.335909 7 1 0 -0.990556 -2.127809 -0.008381 8 1 0 -0.303750 -1.366137 1.428053 9 8 0 -2.324077 0.000014 -0.319835 10 1 0 -0.303851 1.366151 1.428046 11 1 0 -0.990523 2.127799 -0.008425 12 1 0 1.566848 2.165074 0.031315 13 1 0 0.940339 1.318463 -1.368408 14 1 0 1.974008 0.000009 1.195544 15 1 0 2.783346 0.000000 -0.359938 16 1 0 0.940248 -1.318429 -1.368403 17 1 0 1.566849 -2.165092 0.031229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2190533 2.4527561 1.7173643 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.3561941524 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.64D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000103 -0.000006 Ang= 0.01 deg. 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. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.890640684 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001658944 0.000833372 0.000291094 2 6 0.001975388 0.002086326 -0.001363170 3 6 0.000318277 0.000838627 -0.001650828 4 6 -0.001057691 -0.005219227 -0.001986304 5 6 -0.001888803 0.014259396 0.001311834 6 6 0.001473591 -0.005211348 0.001695186 7 1 -0.000633184 -0.000799470 -0.002975191 8 1 0.000554636 0.001573940 0.000798199 9 8 -0.001220094 -0.004939739 0.000835016 10 1 -0.000555946 0.001571587 -0.000796805 11 1 0.002559811 -0.000799636 0.001647969 12 1 -0.000565656 0.000121835 0.002593330 13 1 0.000930936 -0.001926394 -0.000666156 14 1 -0.000945901 0.001747053 0.000649559 15 1 -0.000933199 -0.002325834 0.000641767 16 1 0.000953331 -0.001935744 -0.000631319 17 1 -0.002624439 0.000125255 -0.000394182 ------------------------------------------------------------------- Cartesian Forces: Max 0.014259396 RMS 0.002725260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002935245 RMS 0.001053720 Search for a local minimum. Step number 3 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.11D-04 DEPred=-5.19D-04 R=-7.91D-01 Trust test=-7.91D-01 RLast= 2.95D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.65240. Iteration 1 RMS(Cart)= 0.01210336 RMS(Int)= 0.00033760 Iteration 2 RMS(Cart)= 0.00032500 RMS(Int)= 0.00015413 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90285 0.00002 -0.00156 0.00000 -0.00147 2.90138 R2 2.91802 -0.00012 -0.00086 0.00000 -0.00086 2.91716 R3 2.07052 0.00225 0.00406 0.00000 0.00406 2.07458 R4 2.06484 0.00260 0.00564 0.00000 0.00564 2.07048 R5 2.90284 0.00002 -0.00158 0.00000 -0.00150 2.90134 R6 2.07326 0.00208 0.00369 0.00000 0.00369 2.07696 R7 2.06535 0.00254 0.00555 0.00000 0.00555 2.07090 R8 2.91803 -0.00013 -0.00085 0.00000 -0.00085 2.91718 R9 2.06484 0.00260 0.00564 0.00000 0.00564 2.07048 R10 2.07054 0.00224 0.00405 0.00000 0.00405 2.07459 R11 2.88227 -0.00064 -0.00007 0.00000 -0.00015 2.88211 R12 2.07660 0.00125 0.00292 0.00000 0.00292 2.07951 R13 2.05936 0.00294 0.00551 0.00000 0.00551 2.06486 R14 2.88226 -0.00063 -0.00007 0.00000 -0.00015 2.88210 R15 2.30104 -0.00241 -0.00132 0.00000 -0.00132 2.29971 R16 2.05937 0.00293 0.00551 0.00000 0.00551 2.06487 R17 2.07661 0.00125 0.00291 0.00000 0.00291 2.07952 A1 1.94975 -0.00042 0.00140 0.00000 0.00147 1.95122 A2 1.90593 0.00000 -0.00284 0.00000 -0.00289 1.90303 A3 1.93444 -0.00014 -0.00231 0.00000 -0.00229 1.93215 A4 1.90166 0.00029 -0.00082 0.00000 -0.00082 1.90084 A5 1.91327 0.00025 0.00439 0.00000 0.00435 1.91762 A6 1.85615 0.00005 0.00006 0.00000 0.00007 1.85622 A7 1.94290 0.00022 -0.00553 0.00000 -0.00550 1.93740 A8 1.90850 0.00009 0.00089 0.00000 0.00090 1.90940 A9 1.92260 -0.00030 0.00097 0.00000 0.00094 1.92355 A10 1.90847 0.00009 0.00095 0.00000 0.00096 1.90944 A11 1.92259 -0.00029 0.00095 0.00000 0.00092 1.92352 A12 1.85671 0.00020 0.00211 0.00000 0.00212 1.85882 A13 1.94975 -0.00042 0.00141 0.00000 0.00149 1.95124 A14 1.93443 -0.00014 -0.00231 0.00000 -0.00229 1.93214 A15 1.90591 0.00000 -0.00286 0.00000 -0.00291 1.90300 A16 1.91323 0.00025 0.00440 0.00000 0.00436 1.91759 A17 1.90172 0.00029 -0.00080 0.00000 -0.00080 1.90092 A18 1.85616 0.00005 0.00003 0.00000 0.00004 1.85620 A19 1.95164 0.00057 0.00847 0.00000 0.00836 1.96000 A20 1.89715 0.00077 0.00371 0.00000 0.00375 1.90090 A21 1.96635 -0.00113 -0.00790 0.00000 -0.00787 1.95848 A22 1.87925 -0.00151 -0.00434 0.00000 -0.00433 1.87493 A23 1.88993 0.00098 0.00214 0.00000 0.00221 1.89214 A24 1.87611 0.00027 -0.00247 0.00000 -0.00249 1.87362 A25 2.00094 0.00046 0.00543 0.00000 0.00595 2.00689 A26 2.13848 -0.00007 -0.00135 0.00000 -0.00037 2.13811 A27 2.13852 -0.00008 -0.00132 0.00000 -0.00034 2.13817 A28 1.95163 0.00057 0.00844 0.00000 0.00833 1.95996 A29 1.96638 -0.00113 -0.00792 0.00000 -0.00789 1.95849 A30 1.89707 0.00078 0.00379 0.00000 0.00382 1.90090 A31 1.88992 0.00098 0.00221 0.00000 0.00228 1.89220 A32 1.87929 -0.00151 -0.00436 0.00000 -0.00435 1.87494 A33 1.87615 0.00026 -0.00253 0.00000 -0.00255 1.87360 D1 -0.97185 -0.00039 -0.00908 0.00000 -0.00912 -0.98097 D2 1.13875 -0.00009 -0.01085 0.00000 -0.01085 1.12791 D3 -3.10987 0.00003 -0.00720 0.00000 -0.00720 -3.11708 D4 1.13291 -0.00030 -0.01112 0.00000 -0.01115 1.12176 D5 -3.03967 0.00001 -0.01288 0.00000 -0.01287 -3.05255 D6 -1.00511 0.00013 -0.00923 0.00000 -0.00923 -1.01434 D7 -3.11106 -0.00032 -0.01407 0.00000 -0.01412 -3.12518 D8 -1.00046 -0.00001 -0.01584 0.00000 -0.01585 -1.01630 D9 1.03410 0.00011 -0.01219 0.00000 -0.01220 1.02190 D10 0.91043 -0.00066 -0.01017 0.00000 -0.01026 0.90017 D11 3.04388 0.00021 -0.00687 0.00000 -0.00691 3.03697 D12 -1.16187 0.00036 -0.01241 0.00000 -0.01243 -1.17431 D13 -1.19681 -0.00059 -0.00697 0.00000 -0.00703 -1.20384 D14 0.93663 0.00028 -0.00367 0.00000 -0.00368 0.93295 D15 3.01407 0.00043 -0.00921 0.00000 -0.00920 3.00486 D16 3.06170 -0.00095 -0.00902 0.00000 -0.00907 3.05263 D17 -1.08804 -0.00008 -0.00572 0.00000 -0.00573 -1.09376 D18 0.98939 0.00007 -0.01126 0.00000 -0.01125 0.97815 D19 0.97183 0.00039 0.00903 0.00000 0.00907 0.98090 D20 3.11098 0.00032 0.01404 0.00000 0.01409 3.12508 D21 -1.13299 0.00030 0.01104 0.00000 0.01107 -1.12192 D22 -1.13879 0.00009 0.01083 0.00000 0.01083 -1.12796 D23 1.00037 0.00001 0.01584 0.00000 0.01585 1.01622 D24 3.03958 -0.00001 0.01283 0.00000 0.01283 3.05241 D25 3.10986 -0.00004 0.00716 0.00000 0.00716 3.11702 D26 -1.03417 -0.00011 0.01217 0.00000 0.01219 -1.02199 D27 1.00504 -0.00013 0.00916 0.00000 0.00916 1.01420 D28 -0.91041 0.00066 0.01027 0.00000 0.01035 -0.90005 D29 1.16191 -0.00035 0.01251 0.00000 0.01253 1.17444 D30 -3.04386 -0.00021 0.00702 0.00000 0.00706 -3.03680 D31 -3.06163 0.00095 0.00910 0.00000 0.00915 -3.05248 D32 -0.98931 -0.00007 0.01134 0.00000 0.01132 -0.97799 D33 1.08811 0.00008 0.00584 0.00000 0.00585 1.09395 D34 1.19686 0.00059 0.00706 0.00000 0.00712 1.20398 D35 -3.01400 -0.00043 0.00931 0.00000 0.00930 -3.00470 D36 -0.93659 -0.00028 0.00381 0.00000 0.00383 -0.93276 D37 0.87087 -0.00145 -0.03529 0.00000 -0.03529 0.83558 D38 -2.37822 0.00170 0.06590 0.00000 0.06589 -2.31233 D39 -1.21205 -0.00177 -0.04210 0.00000 -0.04207 -1.25412 D40 1.82205 0.00138 0.05910 0.00000 0.05911 1.88116 D41 3.04748 -0.00180 -0.03804 0.00000 -0.03803 3.00944 D42 -0.20161 0.00135 0.06315 0.00000 0.06315 -0.13846 D43 -0.87088 0.00145 0.03525 0.00000 0.03524 -0.83563 D44 -3.04751 0.00181 0.03799 0.00000 0.03799 -3.00953 D45 1.21195 0.00178 0.04211 0.00000 0.04208 1.25403 D46 2.37821 -0.00171 -0.06595 0.00000 -0.06594 2.31227 D47 0.20157 -0.00135 -0.06320 0.00000 -0.06319 0.13838 D48 -1.82214 -0.00137 -0.05909 0.00000 -0.05910 -1.88124 Item Value Threshold Converged? Maximum Force 0.002935 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.063591 0.001800 NO RMS Displacement 0.012057 0.001200 NO Predicted change in Energy=-1.628346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011256 0.000389 0.006583 2 6 0 -0.009089 -0.013446 1.541863 3 6 0 1.424868 0.000268 2.090315 4 6 0 2.229461 1.206767 1.561154 5 6 0 2.167688 1.321977 0.041618 6 6 0 0.769602 1.206944 -0.556867 7 1 0 0.862070 1.167516 -1.644917 8 1 0 0.227067 2.131142 -0.306924 9 8 0 3.159020 1.499322 -0.641602 10 1 0 1.802964 2.130988 1.979322 11 1 0 3.279198 1.167141 1.861866 12 1 0 1.420485 0.007246 3.185935 13 1 0 1.932254 -0.925518 1.789146 14 1 0 -0.551398 0.866413 1.915654 15 1 0 -0.548091 -0.892326 1.913323 16 1 0 0.450867 -0.925303 -0.360490 17 1 0 -1.036687 0.007347 -0.379282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535343 0.000000 3 C 2.530690 1.535324 0.000000 4 C 2.982088 2.549588 1.543704 0.000000 5 C 2.548650 2.961831 2.548696 1.525148 0.000000 6 C 1.543694 2.549584 2.982115 2.572392 1.525143 7 H 2.202802 3.508440 3.953627 3.485712 2.138434 8 H 2.166839 2.841309 3.423756 2.890288 2.131252 9 O 3.566174 4.134357 3.566205 2.408693 1.216956 10 H 3.423820 2.841391 2.166851 1.100432 2.131248 11 H 3.953539 3.508421 2.202798 1.092678 2.138394 12 H 3.486862 2.178780 1.095651 2.175594 3.489062 13 H 2.795007 2.159128 1.097826 2.164937 2.856662 14 H 2.164787 1.099077 2.164796 2.823949 3.333613 15 H 2.172738 1.095872 2.172699 3.499288 3.972640 16 H 1.097818 2.159164 2.794961 3.376660 2.856472 17 H 1.095651 2.178805 3.486863 3.983921 3.489044 6 7 8 9 10 6 C 0.000000 7 H 1.092684 0.000000 8 H 1.100434 1.766926 0.000000 9 O 2.408731 2.528382 3.017872 0.000000 10 H 2.890319 3.866351 2.776756 3.017803 0.000000 11 H 3.485674 4.259112 3.866322 2.528268 1.766936 12 H 3.983904 4.999519 4.258549 4.460812 2.472344 13 H 3.376823 4.161596 4.079747 3.646004 3.065144 14 H 2.823891 3.842684 2.673088 4.550531 2.673242 15 H 3.499299 4.346559 3.830369 5.098069 3.830436 16 H 2.164864 2.489725 3.065095 3.645810 4.079682 17 H 2.175604 2.559903 2.472411 4.460803 4.258695 11 12 13 14 15 11 H 0.000000 12 H 2.559947 0.000000 13 H 2.489733 1.755840 0.000000 14 H 3.842759 2.498020 3.065215 0.000000 15 H 4.346515 2.510789 2.483673 1.758744 0.000000 16 H 4.161328 3.793012 2.610641 3.065226 2.483794 17 H 4.999473 4.329950 3.793011 2.498045 2.510812 16 17 16 H 0.000000 17 H 1.755849 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020606 -1.265348 -0.280683 2 6 0 1.796752 -0.000018 0.111511 3 6 0 1.020665 1.265341 -0.280631 4 6 0 -0.392767 1.286193 0.339688 5 6 0 -1.164702 -0.000006 0.064218 6 6 0 -0.392777 -1.286198 0.339723 7 1 0 -0.988455 -2.129586 -0.017803 8 1 0 -0.301566 -1.388348 1.431603 9 8 0 -2.313017 0.000031 -0.338714 10 1 0 -0.301636 1.388408 1.431566 11 1 0 -0.988441 2.129526 -0.017953 12 1 0 1.571030 2.164952 0.016439 13 1 0 0.930079 1.305365 -1.373981 14 1 0 1.970638 -0.000064 1.196746 15 1 0 2.784998 -0.000009 -0.362099 16 1 0 0.929860 -1.305275 -1.374016 17 1 0 1.570977 -2.164999 0.016254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2039627 2.4583238 1.7222596 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.3144414330 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.68D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000007 -0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000095 0.000004 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.891213826 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852711 -0.000643053 0.000431580 2 6 0.000879114 0.001685993 -0.000614854 3 6 -0.000094162 -0.000641458 -0.000945270 4 6 0.000000878 0.000309809 0.000021132 5 6 -0.000407815 -0.000706768 0.000288125 6 6 -0.000022836 0.000320834 -0.000013453 7 1 -0.000049591 -0.000337330 -0.000955183 8 1 -0.000258018 0.000477793 0.000441348 9 8 -0.001071561 -0.000183316 0.000731356 10 1 -0.000504476 0.000477879 0.000086246 11 1 0.000877540 -0.000335009 0.000390790 12 1 0.000089972 0.000576974 0.000609685 13 1 0.000439861 -0.000725667 -0.000193780 14 1 -0.000474969 0.000599236 0.000328518 15 1 -0.000053403 -0.000718560 0.000034255 16 1 0.000333814 -0.000735140 -0.000339562 17 1 -0.000537058 0.000577784 -0.000300931 ------------------------------------------------------------------- Cartesian Forces: Max 0.001685993 RMS 0.000568913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001310830 RMS 0.000375834 Search for a local minimum. Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00541 0.00691 0.01650 0.02141 Eigenvalues --- 0.03342 0.03963 0.04006 0.04529 0.04815 Eigenvalues --- 0.04943 0.05476 0.05795 0.06135 0.06910 Eigenvalues --- 0.08042 0.08165 0.08185 0.08620 0.09387 Eigenvalues --- 0.09472 0.09686 0.12099 0.12581 0.16327 Eigenvalues --- 0.16966 0.22837 0.24999 0.27747 0.27986 Eigenvalues --- 0.28255 0.29192 0.30087 0.30139 0.31512 Eigenvalues --- 0.31900 0.31904 0.31941 0.31954 0.31977 Eigenvalues --- 0.31998 0.32062 0.32092 0.32330 1.00136 RFO step: Lambda=-7.51823934D-05 EMin= 5.04469190D-03 Quartic linear search produced a step of -0.00084. Iteration 1 RMS(Cart)= 0.00329518 RMS(Int)= 0.00000914 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90138 -0.00002 0.00000 -0.00022 -0.00022 2.90116 R2 2.91716 -0.00053 0.00000 -0.00160 -0.00160 2.91556 R3 2.07458 0.00087 0.00000 0.00234 0.00234 2.07692 R4 2.07048 0.00061 0.00000 0.00152 0.00152 2.07200 R5 2.90134 -0.00001 0.00000 -0.00019 -0.00019 2.90115 R6 2.07696 0.00082 0.00000 0.00221 0.00221 2.07917 R7 2.07090 0.00061 0.00000 0.00153 0.00153 2.07243 R8 2.91718 -0.00053 0.00000 -0.00162 -0.00162 2.91555 R9 2.07048 0.00061 0.00000 0.00152 0.00152 2.07200 R10 2.07459 0.00087 0.00000 0.00233 0.00233 2.07692 R11 2.88211 -0.00026 0.00000 -0.00058 -0.00058 2.88153 R12 2.07951 0.00063 0.00000 0.00167 0.00167 2.08118 R13 2.06486 0.00096 0.00000 0.00253 0.00253 2.06739 R14 2.88210 -0.00027 0.00000 -0.00058 -0.00058 2.88152 R15 2.29971 -0.00131 0.00000 -0.00116 -0.00116 2.29855 R16 2.06487 0.00096 0.00000 0.00252 0.00252 2.06740 R17 2.07952 0.00063 0.00000 0.00166 0.00167 2.08119 A1 1.95122 -0.00028 0.00000 -0.00338 -0.00338 1.94784 A2 1.90303 0.00004 0.00000 0.00356 0.00356 1.90659 A3 1.93215 0.00031 0.00000 -0.00013 -0.00015 1.93200 A4 1.90084 0.00027 0.00000 0.00305 0.00306 1.90389 A5 1.91762 -0.00038 0.00000 -0.00511 -0.00512 1.91250 A6 1.85622 0.00006 0.00000 0.00245 0.00245 1.85867 A7 1.93740 0.00032 0.00000 0.00173 0.00172 1.93911 A8 1.90940 0.00007 0.00000 0.00214 0.00214 1.91154 A9 1.92355 -0.00030 0.00000 -0.00344 -0.00344 1.92011 A10 1.90944 0.00007 0.00000 0.00212 0.00212 1.91155 A11 1.92352 -0.00029 0.00000 -0.00340 -0.00340 1.92011 A12 1.85882 0.00012 0.00000 0.00089 0.00089 1.85972 A13 1.95124 -0.00028 0.00000 -0.00338 -0.00339 1.94785 A14 1.93214 0.00031 0.00000 -0.00011 -0.00014 1.93200 A15 1.90300 0.00004 0.00000 0.00359 0.00359 1.90659 A16 1.91759 -0.00038 0.00000 -0.00509 -0.00510 1.91249 A17 1.90092 0.00026 0.00000 0.00297 0.00298 1.90389 A18 1.85620 0.00006 0.00000 0.00247 0.00247 1.85867 A19 1.96000 -0.00053 0.00000 -0.00408 -0.00408 1.95593 A20 1.90090 0.00019 0.00000 -0.00009 -0.00010 1.90081 A21 1.95848 -0.00017 0.00000 -0.00064 -0.00064 1.95784 A22 1.87493 -0.00005 0.00000 -0.00043 -0.00044 1.87448 A23 1.89214 0.00049 0.00000 0.00252 0.00252 1.89466 A24 1.87362 0.00010 0.00000 0.00304 0.00304 1.87666 A25 2.00689 0.00090 0.00000 0.00411 0.00411 2.01100 A26 2.13811 -0.00044 0.00000 -0.00203 -0.00203 2.13608 A27 2.13817 -0.00046 0.00000 -0.00208 -0.00208 2.13609 A28 1.95996 -0.00053 0.00000 -0.00406 -0.00406 1.95591 A29 1.95849 -0.00017 0.00000 -0.00065 -0.00065 1.95784 A30 1.90090 0.00019 0.00000 -0.00008 -0.00008 1.90081 A31 1.89220 0.00049 0.00000 0.00248 0.00248 1.89467 A32 1.87494 -0.00005 0.00000 -0.00044 -0.00045 1.87449 A33 1.87360 0.00010 0.00000 0.00307 0.00307 1.87666 D1 -0.98097 -0.00050 0.00000 -0.00669 -0.00670 -0.98767 D2 1.12791 -0.00017 0.00000 -0.00154 -0.00154 1.12637 D3 -3.11708 -0.00015 0.00000 -0.00119 -0.00119 -3.11827 D4 1.12176 -0.00031 0.00000 -0.00265 -0.00266 1.11910 D5 -3.05255 0.00002 -0.00001 0.00251 0.00250 -3.05004 D6 -1.01434 0.00004 0.00000 0.00285 0.00285 -1.01149 D7 -3.12518 -0.00004 -0.00001 0.00237 0.00236 -3.12282 D8 -1.01630 0.00030 -0.00001 0.00753 0.00753 -1.00877 D9 1.02190 0.00032 -0.00001 0.00788 0.00787 1.02977 D10 0.90017 -0.00016 0.00000 0.00215 0.00213 0.90231 D11 3.03697 -0.00004 0.00000 0.00189 0.00188 3.03885 D12 -1.17431 0.00010 -0.00001 0.00525 0.00524 -1.16907 D13 -1.20384 -0.00022 0.00000 -0.00219 -0.00220 -1.20605 D14 0.93295 -0.00010 0.00000 -0.00245 -0.00245 0.93050 D15 3.00486 0.00005 0.00000 0.00091 0.00090 3.00576 D16 3.05263 -0.00024 0.00000 -0.00402 -0.00402 3.04861 D17 -1.09376 -0.00012 0.00000 -0.00428 -0.00427 -1.09803 D18 0.97815 0.00003 -0.00001 -0.00092 -0.00092 0.97723 D19 0.98090 0.00050 0.00000 0.00673 0.00674 0.98764 D20 3.12508 0.00004 0.00001 -0.00230 -0.00229 3.12279 D21 -1.12192 0.00032 0.00000 0.00277 0.00278 -1.11914 D22 -1.12796 0.00017 0.00000 0.00156 0.00157 -1.12639 D23 1.01622 -0.00030 0.00001 -0.00747 -0.00747 1.00875 D24 3.05241 -0.00002 0.00001 -0.00240 -0.00239 3.05002 D25 3.11702 0.00015 0.00000 0.00121 0.00121 3.11824 D26 -1.02199 -0.00032 0.00001 -0.00782 -0.00782 -1.02980 D27 1.01420 -0.00004 0.00000 -0.00275 -0.00274 1.01146 D28 -0.90005 0.00016 0.00000 -0.00221 -0.00219 -0.90225 D29 1.17444 -0.00010 0.00001 -0.00533 -0.00531 1.16913 D30 -3.03680 0.00004 0.00000 -0.00200 -0.00199 -3.03879 D31 -3.05248 0.00024 0.00000 0.00393 0.00393 -3.04855 D32 -0.97799 -0.00003 0.00001 0.00081 0.00081 -0.97717 D33 1.09395 0.00011 0.00000 0.00414 0.00414 1.09809 D34 1.20398 0.00022 0.00000 0.00211 0.00212 1.20610 D35 -3.00470 -0.00004 0.00000 -0.00100 -0.00100 -3.00570 D36 -0.93276 0.00010 0.00000 0.00232 0.00233 -0.93044 D37 0.83558 0.00022 -0.00002 0.00472 0.00472 0.84029 D38 -2.31233 0.00003 0.00003 0.00483 0.00486 -2.30747 D39 -1.25412 0.00034 -0.00002 0.00755 0.00754 -1.24658 D40 1.88116 0.00015 0.00003 0.00766 0.00768 1.88884 D41 3.00944 0.00000 -0.00002 0.00294 0.00292 3.01237 D42 -0.13846 -0.00019 0.00003 0.00304 0.00307 -0.13539 D43 -0.83563 -0.00022 0.00002 -0.00469 -0.00468 -0.84032 D44 -3.00953 0.00001 0.00002 -0.00288 -0.00286 -3.01239 D45 1.25403 -0.00034 0.00002 -0.00750 -0.00748 1.24655 D46 2.31227 -0.00003 -0.00003 -0.00480 -0.00483 2.30744 D47 0.13838 0.00019 -0.00003 -0.00298 -0.00301 0.13537 D48 -1.88124 -0.00015 -0.00003 -0.00760 -0.00763 -1.88887 Item Value Threshold Converged? Maximum Force 0.001311 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.012913 0.001800 NO RMS Displacement 0.003296 0.001200 NO Predicted change in Energy=-3.762791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009824 -0.000933 0.004799 2 6 0 -0.006376 -0.010636 1.539991 3 6 0 1.427066 -0.001061 2.089597 4 6 0 2.229277 1.207052 1.563013 5 6 0 2.164721 1.319253 0.043676 6 6 0 0.767823 1.207214 -0.557360 7 1 0 0.859636 1.168516 -1.646832 8 1 0 0.224756 2.130922 -0.302925 9 8 0 3.156022 1.492489 -0.639550 10 1 0 1.798326 2.130761 1.980071 11 1 0 3.280099 1.168227 1.864909 12 1 0 1.421623 0.011228 3.185971 13 1 0 1.935830 -0.928207 1.790451 14 1 0 -0.549653 0.869797 1.914472 15 1 0 -0.544740 -0.891112 1.910990 16 1 0 0.450784 -0.928059 -0.364265 17 1 0 -1.036348 0.011415 -0.380314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535226 0.000000 3 C 2.532002 1.535225 0.000000 4 C 2.983427 2.545867 1.542844 0.000000 5 C 2.544219 2.953171 2.544239 1.524841 0.000000 6 C 1.542847 2.545864 2.983439 2.575234 1.524834 7 H 2.202603 3.506596 3.956107 3.490058 2.140978 8 H 2.166686 2.834790 3.422727 2.890219 2.131291 9 O 3.559224 4.124384 3.559244 2.406578 1.216342 10 H 3.422751 2.834819 2.166678 1.101315 2.131294 11 H 3.956076 3.506594 2.202600 1.094018 2.140973 12 H 3.488416 2.179200 1.096457 2.171703 3.483840 13 H 2.798921 2.162598 1.099058 2.167296 2.855642 14 H 2.167126 1.100249 2.167136 2.821297 3.327117 15 H 2.170741 1.096684 2.170740 3.495505 3.964058 16 H 1.099059 2.162603 2.798909 3.381736 2.855592 17 H 1.096456 2.179197 3.488413 3.983764 3.483827 6 7 8 9 10 6 C 0.000000 7 H 1.094018 0.000000 8 H 1.101316 1.770702 0.000000 9 O 2.406581 2.528431 3.018813 0.000000 10 H 2.890230 3.868007 2.772759 3.018798 0.000000 11 H 3.490048 4.265086 3.867998 2.528410 1.770702 12 H 3.983763 5.001113 4.254173 4.453862 2.467493 13 H 3.381786 4.167655 4.082679 3.640542 3.067923 14 H 2.821267 3.841642 2.665895 4.543435 2.665959 15 H 3.495504 4.344242 3.824427 5.087480 3.824454 16 H 2.167299 2.491538 3.067934 3.640487 4.082666 17 H 2.171708 2.556894 2.467526 4.453847 4.254224 11 12 13 14 15 11 H 0.000000 12 H 2.556909 0.000000 13 H 2.491513 1.759098 0.000000 14 H 3.841681 2.497955 3.070150 0.000000 15 H 4.344237 2.511251 2.483774 1.760919 0.000000 16 H 4.167571 3.798548 2.616899 3.070147 2.483792 17 H 5.001095 4.331283 3.798545 2.497946 2.511236 16 17 16 H 0.000000 17 H 1.759099 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.018304 -1.266003 -0.282803 2 6 0 1.791833 -0.000014 0.111970 3 6 0 1.018335 1.265999 -0.282778 4 6 0 -0.392364 1.287620 0.341585 5 6 0 -1.160967 0.000001 0.065131 6 6 0 -0.392378 -1.287614 0.341605 7 1 0 -0.988888 -2.132547 -0.014963 8 1 0 -0.297502 -1.386362 1.434374 9 8 0 -2.307646 0.000011 -0.340598 10 1 0 -0.297515 1.386397 1.434353 11 1 0 -0.988867 2.132540 -0.015022 12 1 0 1.567598 2.165632 0.019196 13 1 0 0.927600 1.308466 -1.377261 14 1 0 1.967291 -0.000037 1.198139 15 1 0 2.779779 -0.000022 -0.364135 16 1 0 0.927535 -1.308433 -1.377285 17 1 0 1.567564 -2.165651 0.019128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1939754 2.4677675 1.7266381 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4353547956 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.66D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000078 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.891250459 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068593 -0.000126368 0.000103489 2 6 0.000123370 -0.000039975 -0.000086318 3 6 -0.000120818 -0.000127266 0.000028183 4 6 0.000194199 0.000388630 -0.000132197 5 6 -0.000030486 -0.000150572 0.000024585 6 6 0.000190150 0.000387757 -0.000135586 7 1 0.000092490 -0.000017201 0.000008823 8 1 -0.000103832 -0.000062090 0.000079552 9 8 0.000130522 -0.000055249 -0.000091108 10 1 -0.000111153 -0.000060778 0.000068602 11 1 0.000024690 -0.000016924 -0.000088650 12 1 -0.000060856 -0.000026388 0.000136942 13 1 -0.000065492 0.000042806 -0.000035268 14 1 0.000064920 -0.000001947 -0.000043790 15 1 -0.000118128 -0.000151591 0.000081578 16 1 0.000009280 0.000043253 0.000073723 17 1 -0.000150263 -0.000026099 0.000007439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388630 RMS 0.000118926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309354 RMS 0.000066483 Search for a local minimum. Step number 5 out of a maximum of 102 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 3 2 4 5 DE= -3.66D-05 DEPred=-3.76D-05 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 4.2426D-01 1.0449D-01 Trust test= 9.74D-01 RLast= 3.48D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00506 0.00538 0.00674 0.01666 0.02156 Eigenvalues --- 0.03283 0.04038 0.04187 0.04347 0.04819 Eigenvalues --- 0.04942 0.05505 0.05810 0.06169 0.06895 Eigenvalues --- 0.08055 0.08146 0.08296 0.08493 0.09326 Eigenvalues --- 0.09346 0.09660 0.12087 0.12397 0.16319 Eigenvalues --- 0.17464 0.22735 0.24999 0.27736 0.27988 Eigenvalues --- 0.28272 0.29832 0.30139 0.30153 0.30963 Eigenvalues --- 0.31897 0.31904 0.31941 0.31955 0.31978 Eigenvalues --- 0.31998 0.32062 0.32097 0.33489 1.00550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.01183735D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97661 0.02339 Iteration 1 RMS(Cart)= 0.00147888 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90116 -0.00007 0.00001 -0.00007 -0.00007 2.90109 R2 2.91556 0.00031 0.00004 0.00091 0.00095 2.91651 R3 2.07692 -0.00006 -0.00005 0.00000 -0.00005 2.07687 R4 2.07200 0.00014 -0.00004 0.00053 0.00049 2.07249 R5 2.90115 -0.00007 0.00000 -0.00007 -0.00007 2.90109 R6 2.07917 -0.00005 -0.00005 0.00001 -0.00004 2.07913 R7 2.07243 0.00021 -0.00004 0.00075 0.00071 2.07314 R8 2.91555 0.00031 0.00004 0.00091 0.00095 2.91650 R9 2.07200 0.00014 -0.00004 0.00053 0.00049 2.07249 R10 2.07692 -0.00006 -0.00005 0.00000 -0.00005 2.07687 R11 2.88153 -0.00001 0.00001 -0.00026 -0.00024 2.88129 R12 2.08118 0.00002 -0.00004 0.00019 0.00015 2.08133 R13 2.06739 0.00000 -0.00006 0.00019 0.00013 2.06752 R14 2.88152 -0.00001 0.00001 -0.00025 -0.00024 2.88128 R15 2.29855 0.00015 0.00003 0.00006 0.00008 2.29864 R16 2.06740 0.00000 -0.00006 0.00018 0.00013 2.06752 R17 2.08119 0.00002 -0.00004 0.00018 0.00014 2.08133 A1 1.94784 0.00003 0.00008 -0.00010 -0.00002 1.94782 A2 1.90659 -0.00005 -0.00008 -0.00035 -0.00043 1.90616 A3 1.93200 -0.00004 0.00000 -0.00029 -0.00029 1.93171 A4 1.90389 -0.00001 -0.00007 0.00008 0.00001 1.90390 A5 1.91250 0.00004 0.00012 0.00025 0.00037 1.91287 A6 1.85867 0.00002 -0.00006 0.00044 0.00038 1.85905 A7 1.93911 -0.00001 -0.00004 0.00060 0.00056 1.93967 A8 1.91154 -0.00002 -0.00005 -0.00051 -0.00056 1.91098 A9 1.92011 0.00002 0.00008 0.00012 0.00020 1.92031 A10 1.91155 -0.00002 -0.00005 -0.00052 -0.00057 1.91098 A11 1.92011 0.00002 0.00008 0.00012 0.00020 1.92031 A12 1.85972 0.00001 -0.00002 0.00017 0.00015 1.85986 A13 1.94785 0.00003 0.00008 -0.00010 -0.00002 1.94782 A14 1.93200 -0.00004 0.00000 -0.00030 -0.00029 1.93171 A15 1.90659 -0.00005 -0.00008 -0.00035 -0.00043 1.90616 A16 1.91249 0.00004 0.00012 0.00026 0.00038 1.91287 A17 1.90389 -0.00001 -0.00007 0.00007 0.00000 1.90390 A18 1.85867 0.00002 -0.00006 0.00044 0.00038 1.85905 A19 1.95593 0.00000 0.00010 -0.00100 -0.00091 1.95502 A20 1.90081 -0.00010 0.00000 -0.00070 -0.00069 1.90011 A21 1.95784 0.00004 0.00002 0.00028 0.00029 1.95813 A22 1.87448 0.00008 0.00001 0.00089 0.00090 1.87538 A23 1.89466 -0.00006 -0.00006 -0.00041 -0.00047 1.89419 A24 1.87666 0.00005 -0.00007 0.00107 0.00100 1.87766 A25 2.01100 -0.00004 -0.00010 -0.00028 -0.00038 2.01061 A26 2.13608 0.00002 0.00005 0.00015 0.00020 2.13628 A27 2.13609 0.00002 0.00005 0.00014 0.00019 2.13628 A28 1.95591 0.00000 0.00009 -0.00099 -0.00090 1.95501 A29 1.95784 0.00004 0.00002 0.00028 0.00029 1.95813 A30 1.90081 -0.00010 0.00000 -0.00071 -0.00070 1.90011 A31 1.89467 -0.00006 -0.00006 -0.00042 -0.00048 1.89419 A32 1.87449 0.00008 0.00001 0.00089 0.00090 1.87539 A33 1.87666 0.00005 -0.00007 0.00107 0.00100 1.87766 D1 -0.98767 0.00004 0.00016 0.00093 0.00108 -0.98659 D2 1.12637 0.00000 0.00004 0.00033 0.00036 1.12673 D3 -3.11827 0.00002 0.00003 0.00030 0.00032 -3.11795 D4 1.11910 0.00002 0.00006 0.00073 0.00079 1.11989 D5 -3.05004 -0.00002 -0.00006 0.00012 0.00007 -3.04998 D6 -1.01149 0.00000 -0.00007 0.00010 0.00003 -1.01147 D7 -3.12282 0.00000 -0.00006 0.00088 0.00082 -3.12199 D8 -1.00877 -0.00004 -0.00018 0.00028 0.00010 -1.00868 D9 1.02977 -0.00003 -0.00018 0.00025 0.00006 1.02984 D10 0.90231 0.00001 -0.00005 0.00090 0.00085 0.90316 D11 3.03885 -0.00005 -0.00004 -0.00018 -0.00022 3.03863 D12 -1.16907 -0.00003 -0.00012 0.00086 0.00074 -1.16833 D13 -1.20605 0.00005 0.00005 0.00135 0.00140 -1.20464 D14 0.93050 0.00000 0.00006 0.00027 0.00033 0.93083 D15 3.00576 0.00002 -0.00002 0.00131 0.00129 3.00705 D16 3.04861 0.00001 0.00009 0.00064 0.00073 3.04934 D17 -1.09803 -0.00004 0.00010 -0.00044 -0.00034 -1.09837 D18 0.97723 -0.00003 0.00002 0.00060 0.00062 0.97785 D19 0.98764 -0.00004 -0.00016 -0.00090 -0.00106 0.98658 D20 3.12279 0.00000 0.00005 -0.00085 -0.00080 3.12198 D21 -1.11914 -0.00002 -0.00007 -0.00070 -0.00076 -1.11990 D22 -1.12639 0.00000 -0.00004 -0.00031 -0.00035 -1.12674 D23 1.00875 0.00004 0.00017 -0.00026 -0.00009 1.00867 D24 3.05002 0.00002 0.00006 -0.00010 -0.00005 3.04997 D25 3.11824 -0.00002 -0.00003 -0.00027 -0.00030 3.11794 D26 -1.02980 0.00003 0.00018 -0.00022 -0.00004 -1.02984 D27 1.01146 0.00000 0.00006 -0.00007 0.00000 1.01146 D28 -0.90225 -0.00001 0.00005 -0.00094 -0.00089 -0.90314 D29 1.16913 0.00003 0.00012 -0.00091 -0.00078 1.16835 D30 -3.03879 0.00005 0.00005 0.00013 0.00018 -3.03861 D31 -3.04855 -0.00001 -0.00009 -0.00068 -0.00077 -3.04932 D32 -0.97717 0.00003 -0.00002 -0.00064 -0.00066 -0.97783 D33 1.09809 0.00004 -0.00010 0.00040 0.00030 1.09839 D34 1.20610 -0.00005 -0.00005 -0.00139 -0.00144 1.20466 D35 -3.00570 -0.00002 0.00002 -0.00136 -0.00134 -3.00704 D36 -0.93044 0.00000 -0.00005 -0.00032 -0.00037 -0.93081 D37 0.84029 0.00002 -0.00011 0.00357 0.00346 0.84375 D38 -2.30747 0.00000 -0.00011 0.00424 0.00413 -2.30334 D39 -1.24658 0.00009 -0.00018 0.00445 0.00427 -1.24231 D40 1.88884 0.00007 -0.00018 0.00512 0.00494 1.89378 D41 3.01237 0.00002 -0.00007 0.00294 0.00287 3.01524 D42 -0.13539 0.00000 -0.00007 0.00361 0.00354 -0.13185 D43 -0.84032 -0.00002 0.00011 -0.00355 -0.00344 -0.84376 D44 -3.01239 -0.00002 0.00007 -0.00292 -0.00286 -3.01525 D45 1.24655 -0.00009 0.00018 -0.00443 -0.00426 1.24229 D46 2.30744 0.00000 0.00011 -0.00422 -0.00411 2.30333 D47 0.13537 0.00000 0.00007 -0.00359 -0.00352 0.13185 D48 -1.88887 -0.00007 0.00018 -0.00510 -0.00492 -1.89380 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.010256 0.001800 NO RMS Displacement 0.001479 0.001200 NO Predicted change in Energy=-1.780235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009894 -0.000620 0.004586 2 6 0 -0.005998 -0.011410 1.539733 3 6 0 1.427250 -0.000755 2.089728 4 6 0 2.229058 1.208137 1.562847 5 6 0 2.165069 1.318002 0.043444 6 6 0 0.767911 1.208286 -0.557100 7 1 0 0.859778 1.170530 -1.646667 8 1 0 0.224781 2.131535 -0.300806 9 8 0 3.156895 1.487061 -0.640147 10 1 0 1.796322 2.131382 1.979290 11 1 0 3.279983 1.170278 1.864748 12 1 0 1.421169 0.011566 3.186359 13 1 0 1.936394 -0.927637 1.790505 14 1 0 -0.549537 0.868751 1.914412 15 1 0 -0.544161 -0.892536 1.910594 16 1 0 0.450891 -0.927493 -0.364813 17 1 0 -1.036888 0.011788 -0.380016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535190 0.000000 3 C 2.532430 1.535190 0.000000 4 C 2.983652 2.546233 1.543347 0.000000 5 C 2.543764 2.952922 2.543771 1.524713 0.000000 6 C 1.543349 2.546233 2.983657 2.574709 1.524710 7 H 2.203306 3.507092 3.956588 3.489602 2.140563 8 H 2.166661 2.834265 3.421585 2.888424 2.131915 9 O 3.557728 4.123249 3.557736 2.406628 1.216387 10 H 3.421594 2.834277 2.166661 1.101393 2.131915 11 H 3.956577 3.507092 2.203305 1.094085 2.140562 12 H 3.488806 2.179153 1.096717 2.172616 3.483974 13 H 2.799448 2.162231 1.099032 2.167720 2.854366 14 H 2.166669 1.100228 2.166671 2.821235 3.327376 15 H 2.171134 1.097060 2.171135 3.496355 3.963919 16 H 1.099032 2.162233 2.799445 3.382109 2.854351 17 H 1.096717 2.179153 3.488806 3.984014 3.483968 6 7 8 9 10 6 C 0.000000 7 H 1.094085 0.000000 8 H 1.101393 1.771466 0.000000 9 O 2.406627 2.527849 3.021223 0.000000 10 H 2.888427 3.866253 2.769220 3.021217 0.000000 11 H 3.489599 4.264673 3.866252 2.527845 1.771465 12 H 3.984014 5.001650 4.252756 4.453310 2.468072 13 H 3.382125 4.168400 4.081878 3.637095 3.068038 14 H 2.821227 3.841682 2.664841 4.543755 2.664864 15 H 3.496356 4.345273 3.824470 5.085919 3.824482 16 H 2.167724 2.492396 3.068040 3.637078 4.081877 17 H 2.172617 2.558208 2.468078 4.453303 4.252773 11 12 13 14 15 11 H 0.000000 12 H 2.558214 0.000000 13 H 2.492386 1.759536 0.000000 14 H 3.841693 2.497258 3.069562 0.000000 15 H 4.345271 2.511473 2.483708 1.761300 0.000000 16 H 4.168375 3.799222 2.617654 3.069562 2.483713 17 H 5.001643 4.331405 3.799221 2.497257 2.511469 16 17 16 H 0.000000 17 H 1.759536 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.017739 -1.266216 -0.282851 2 6 0 1.791788 -0.000006 0.110045 3 6 0 1.017751 1.266214 -0.282843 4 6 0 -0.392576 1.287356 0.343616 5 6 0 -1.160798 0.000001 0.065584 6 6 0 -0.392584 -1.287353 0.343623 7 1 0 -0.989950 -2.132337 -0.011592 8 1 0 -0.295483 -1.384604 1.436409 9 8 0 -2.306489 0.000004 -0.343059 10 1 0 -0.295489 1.384616 1.436402 11 1 0 -0.989939 2.132336 -0.011611 12 1 0 1.567874 2.165698 0.018952 13 1 0 0.925545 1.308832 -1.377170 14 1 0 1.968687 -0.000012 1.195959 15 1 0 2.779371 -0.000009 -0.367680 16 1 0 0.925523 -1.308823 -1.377178 17 1 0 1.567859 -2.165707 0.018931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1921554 2.4683931 1.7273990 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4341110542 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000096 -0.000002 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.891252850 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066845 -0.000104662 0.000012878 2 6 -0.000020493 -0.000004767 0.000013818 3 6 -0.000036008 -0.000104969 0.000057833 4 6 0.000110462 0.000211748 -0.000025796 5 6 -0.000056985 -0.000005421 0.000040403 6 6 0.000062234 0.000210579 -0.000093886 7 1 -0.000008030 -0.000012682 0.000057267 8 1 -0.000014396 -0.000084735 0.000010189 9 8 0.000077203 -0.000081076 -0.000053365 10 1 -0.000014733 -0.000084833 0.000009845 11 1 -0.000056535 -0.000012697 -0.000012713 12 1 -0.000013550 -0.000018173 -0.000041493 13 1 -0.000005828 0.000042900 0.000006839 14 1 0.000008157 -0.000017034 -0.000005458 15 1 0.000009961 0.000040703 -0.000006766 16 1 -0.000008475 0.000043223 0.000003041 17 1 0.000033862 -0.000018103 0.000027363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211748 RMS 0.000062536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093857 RMS 0.000026558 Search for a local minimum. Step number 6 out of a maximum of 102 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 3 2 4 5 6 DE= -2.39D-06 DEPred=-1.78D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 4.2426D-01 4.3924D-02 Trust test= 1.34D+00 RLast= 1.46D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 1 0 Eigenvalues --- 0.00349 0.00507 0.00555 0.01582 0.02157 Eigenvalues --- 0.03411 0.04042 0.04195 0.04280 0.04818 Eigenvalues --- 0.04943 0.05532 0.05813 0.06315 0.06895 Eigenvalues --- 0.08060 0.08145 0.08165 0.08407 0.09166 Eigenvalues --- 0.09336 0.09652 0.12088 0.12878 0.16314 Eigenvalues --- 0.17485 0.22604 0.24999 0.27736 0.27989 Eigenvalues --- 0.28256 0.29049 0.30081 0.30137 0.31892 Eigenvalues --- 0.31904 0.31941 0.31942 0.31957 0.31998 Eigenvalues --- 0.32062 0.32068 0.32597 0.37050 1.00210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.66074868D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.67232 -0.65411 -0.01821 Iteration 1 RMS(Cart)= 0.00241040 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90109 -0.00002 -0.00005 0.00003 -0.00002 2.90107 R2 2.91651 0.00009 0.00061 0.00026 0.00087 2.91737 R3 2.07687 -0.00004 0.00001 -0.00015 -0.00015 2.07672 R4 2.07249 -0.00004 0.00036 -0.00033 0.00002 2.07252 R5 2.90109 -0.00002 -0.00005 0.00003 -0.00001 2.90108 R6 2.07913 -0.00002 0.00001 -0.00006 -0.00005 2.07908 R7 2.07314 -0.00004 0.00051 -0.00036 0.00014 2.07329 R8 2.91650 0.00009 0.00061 0.00026 0.00087 2.91737 R9 2.07249 -0.00004 0.00036 -0.00033 0.00002 2.07252 R10 2.07687 -0.00004 0.00001 -0.00015 -0.00015 2.07672 R11 2.88129 0.00001 -0.00017 -0.00003 -0.00020 2.88109 R12 2.08133 -0.00006 0.00013 -0.00030 -0.00017 2.08116 R13 2.06752 -0.00006 0.00013 -0.00030 -0.00017 2.06735 R14 2.88128 0.00001 -0.00017 -0.00002 -0.00019 2.88109 R15 2.29864 0.00008 0.00004 0.00009 0.00012 2.29876 R16 2.06752 -0.00006 0.00013 -0.00030 -0.00017 2.06735 R17 2.08133 -0.00006 0.00013 -0.00030 -0.00017 2.08116 A1 1.94782 0.00002 -0.00007 -0.00024 -0.00032 1.94750 A2 1.90616 0.00001 -0.00023 0.00040 0.00018 1.90634 A3 1.93171 -0.00002 -0.00020 -0.00002 -0.00021 1.93150 A4 1.90390 -0.00002 0.00006 -0.00019 -0.00013 1.90377 A5 1.91287 0.00001 0.00016 0.00005 0.00021 1.91308 A6 1.85905 0.00000 0.00030 0.00000 0.00030 1.85936 A7 1.93967 -0.00001 0.00041 0.00008 0.00049 1.94016 A8 1.91098 0.00001 -0.00034 0.00014 -0.00019 1.91079 A9 1.92031 0.00000 0.00007 -0.00010 -0.00003 1.92028 A10 1.91098 0.00001 -0.00035 0.00014 -0.00020 1.91078 A11 1.92031 0.00000 0.00007 -0.00010 -0.00003 1.92028 A12 1.85986 -0.00001 0.00011 -0.00017 -0.00005 1.85981 A13 1.94782 0.00002 -0.00008 -0.00024 -0.00032 1.94750 A14 1.93171 -0.00002 -0.00020 -0.00002 -0.00021 1.93150 A15 1.90616 0.00001 -0.00022 0.00041 0.00018 1.90634 A16 1.91287 0.00001 0.00016 0.00005 0.00021 1.91309 A17 1.90390 -0.00002 0.00006 -0.00019 -0.00013 1.90376 A18 1.85905 0.00000 0.00030 0.00000 0.00031 1.85936 A19 1.95502 -0.00002 -0.00069 -0.00094 -0.00163 1.95339 A20 1.90011 -0.00003 -0.00047 -0.00027 -0.00073 1.89938 A21 1.95813 -0.00002 0.00019 -0.00020 -0.00001 1.95812 A22 1.87538 0.00004 0.00060 0.00079 0.00139 1.87677 A23 1.89419 0.00001 -0.00027 0.00032 0.00005 1.89423 A24 1.87766 0.00001 0.00073 0.00040 0.00112 1.87878 A25 2.01061 0.00000 -0.00018 -0.00026 -0.00045 2.01016 A26 2.13628 0.00000 0.00010 0.00014 0.00024 2.13651 A27 2.13628 0.00000 0.00009 0.00014 0.00023 2.13651 A28 1.95501 -0.00002 -0.00068 -0.00094 -0.00162 1.95339 A29 1.95813 -0.00002 0.00018 -0.00020 -0.00001 1.95812 A30 1.90011 -0.00003 -0.00047 -0.00026 -0.00074 1.89937 A31 1.89419 0.00001 -0.00028 0.00031 0.00004 1.89423 A32 1.87539 0.00004 0.00060 0.00079 0.00138 1.87677 A33 1.87766 0.00001 0.00073 0.00039 0.00112 1.87878 D1 -0.98659 0.00000 0.00061 -0.00018 0.00043 -0.98616 D2 1.12673 0.00001 0.00021 0.00015 0.00036 1.12709 D3 -3.11795 0.00001 0.00020 -0.00003 0.00017 -3.11778 D4 1.11989 -0.00001 0.00048 -0.00030 0.00018 1.12007 D5 -3.04998 0.00000 0.00009 0.00002 0.00011 -3.04986 D6 -1.01147 0.00000 0.00007 -0.00015 -0.00008 -1.01155 D7 -3.12199 -0.00001 0.00060 -0.00006 0.00053 -3.12146 D8 -1.00868 -0.00001 0.00020 0.00026 0.00047 -1.00821 D9 1.02984 -0.00001 0.00019 0.00008 0.00027 1.03011 D10 0.90316 0.00001 0.00061 0.00123 0.00184 0.90500 D11 3.03863 0.00000 -0.00012 0.00080 0.00068 3.03931 D12 -1.16833 -0.00001 0.00059 0.00099 0.00159 -1.16674 D13 -1.20464 0.00001 0.00090 0.00101 0.00191 -1.20273 D14 0.93083 0.00000 0.00018 0.00058 0.00075 0.93158 D15 3.00705 -0.00001 0.00088 0.00077 0.00166 3.00871 D16 3.04934 0.00001 0.00042 0.00108 0.00150 3.05084 D17 -1.09837 0.00000 -0.00031 0.00065 0.00034 -1.09803 D18 0.97785 -0.00001 0.00040 0.00085 0.00125 0.97910 D19 0.98658 0.00000 -0.00059 0.00018 -0.00041 0.98617 D20 3.12198 0.00001 -0.00058 0.00007 -0.00051 3.12147 D21 -1.11990 0.00001 -0.00046 0.00031 -0.00015 -1.12005 D22 -1.12674 -0.00001 -0.00020 -0.00014 -0.00035 -1.12709 D23 1.00867 0.00001 -0.00019 -0.00026 -0.00045 1.00822 D24 3.04997 0.00000 -0.00008 -0.00002 -0.00009 3.04987 D25 3.11794 -0.00001 -0.00018 0.00004 -0.00015 3.11779 D26 -1.02984 0.00001 -0.00017 -0.00008 -0.00025 -1.03009 D27 1.01146 0.00000 -0.00005 0.00016 0.00011 1.01156 D28 -0.90314 -0.00001 -0.00064 -0.00124 -0.00188 -0.90502 D29 1.16835 0.00001 -0.00062 -0.00101 -0.00163 1.16672 D30 -3.03861 0.00000 0.00008 -0.00081 -0.00073 -3.03934 D31 -3.04932 -0.00001 -0.00045 -0.00109 -0.00154 -3.05086 D32 -0.97783 0.00001 -0.00043 -0.00086 -0.00129 -0.97912 D33 1.09839 0.00000 0.00028 -0.00066 -0.00039 1.09801 D34 1.20466 -0.00001 -0.00093 -0.00102 -0.00195 1.20271 D35 -3.00704 0.00001 -0.00092 -0.00079 -0.00170 -3.00874 D36 -0.93081 0.00000 -0.00021 -0.00059 -0.00080 -0.93161 D37 0.84375 0.00002 0.00241 0.00287 0.00529 0.84904 D38 -2.30334 0.00003 0.00286 0.00526 0.00812 -2.29522 D39 -1.24231 0.00004 0.00301 0.00325 0.00626 -1.23605 D40 1.89378 0.00005 0.00346 0.00563 0.00910 1.90288 D41 3.01524 0.00000 0.00198 0.00220 0.00419 3.01943 D42 -0.13185 0.00001 0.00244 0.00459 0.00703 -0.12483 D43 -0.84376 -0.00002 -0.00240 -0.00287 -0.00527 -0.84903 D44 -3.01525 0.00000 -0.00197 -0.00220 -0.00417 -3.01942 D45 1.24229 -0.00004 -0.00300 -0.00324 -0.00624 1.23606 D46 2.30333 -0.00003 -0.00285 -0.00525 -0.00810 2.29523 D47 0.13185 -0.00001 -0.00242 -0.00459 -0.00701 0.12484 D48 -1.89380 -0.00005 -0.00345 -0.00562 -0.00908 -1.90287 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.018376 0.001800 NO RMS Displacement 0.002411 0.001200 NO Predicted change in Energy=-1.279050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009713 -0.000203 0.004209 2 6 0 -0.005425 -0.011944 1.539341 3 6 0 1.427676 -0.000346 2.089681 4 6 0 2.228540 1.209791 1.562873 5 6 0 2.165282 1.316253 0.043305 6 6 0 0.767711 1.209926 -0.556630 7 1 0 0.858903 1.173524 -1.646211 8 1 0 0.224497 2.132281 -0.297705 9 8 0 3.158061 1.477337 -0.640945 10 1 0 1.793288 2.132134 1.978449 11 1 0 3.279233 1.173311 1.865434 12 1 0 1.421087 0.011805 3.186323 13 1 0 1.937802 -0.926528 1.790247 14 1 0 -0.549632 0.867571 1.914495 15 1 0 -0.542975 -0.893717 1.909779 16 1 0 0.451588 -0.926389 -0.366037 17 1 0 -1.036902 0.012062 -0.379913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535182 0.000000 3 C 2.532840 1.535184 0.000000 4 C 2.983839 2.546329 1.543807 0.000000 5 C 2.542673 2.951982 2.542666 1.524606 0.000000 6 C 1.543807 2.546330 2.983835 2.574163 1.524608 7 H 2.203637 3.507155 3.957064 3.489332 2.140434 8 H 2.166447 2.832896 3.419846 2.885988 2.132799 9 O 3.554454 4.120588 3.554447 2.406741 1.216452 10 H 3.419838 2.832888 2.166452 1.101301 2.132796 11 H 3.957077 3.507156 2.203637 1.093997 2.140438 12 H 3.489008 2.179002 1.096729 2.173187 3.483385 13 H 2.800148 2.162302 1.098955 2.167968 2.851951 14 H 2.166503 1.100204 2.166499 2.821169 3.327676 15 H 2.171159 1.097136 2.171161 3.496624 3.962618 16 H 1.098955 2.162299 2.800153 3.382531 2.851973 17 H 1.096730 2.179003 3.489010 3.983978 3.483390 6 7 8 9 10 6 C 0.000000 7 H 1.093996 0.000000 8 H 1.101300 1.772047 0.000000 9 O 2.406738 2.527645 3.025319 0.000000 10 H 2.885983 3.863957 2.764413 3.025324 0.000000 11 H 3.489337 4.264932 3.863962 2.527657 1.772046 12 H 3.983979 5.001902 4.250493 4.451162 2.468459 13 H 3.382511 4.169351 4.080597 3.630192 3.067852 14 H 2.821181 3.841381 2.663193 4.544125 2.663172 15 H 3.496624 4.345550 3.823436 5.081904 3.823429 16 H 2.167971 2.492866 3.067849 3.630216 4.080604 17 H 2.173185 2.558628 2.468443 4.451166 4.250475 11 12 13 14 15 11 H 0.000000 12 H 2.558623 0.000000 13 H 2.492872 1.759684 0.000000 14 H 3.841365 2.496720 3.069455 0.000000 15 H 4.345554 2.511388 2.483872 1.761306 0.000000 16 H 4.169385 3.799920 2.618854 3.069456 2.483861 17 H 5.001909 4.331251 3.799922 2.496725 2.511392 16 17 16 H 0.000000 17 H 1.759683 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.016469 -1.266419 -0.283309 2 6 0 1.791332 0.000005 0.107258 3 6 0 1.016458 1.266421 -0.283318 4 6 0 -0.392639 1.287081 0.347046 5 6 0 -1.160376 0.000000 0.066997 6 6 0 -0.392635 -1.287082 0.347039 7 1 0 -0.990746 -2.132464 -0.005694 8 1 0 -0.291859 -1.382213 1.439585 9 8 0 -2.304109 -0.000005 -0.347285 10 1 0 -0.291857 1.382200 1.439593 11 1 0 -0.990752 2.132468 -0.005672 12 1 0 1.567550 2.165629 0.017575 13 1 0 0.921225 1.309421 -1.377294 14 1 0 1.971122 0.000014 1.192672 15 1 0 2.777730 0.000006 -0.373081 16 1 0 0.921253 -1.309433 -1.377286 17 1 0 1.567561 -2.165623 0.017601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1885081 2.4704084 1.7291743 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4583388088 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000198 -0.000002 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.891254262 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001101 0.000014973 -0.000010415 2 6 -0.000060481 -0.000046215 0.000042584 3 6 0.000008727 0.000015083 0.000004167 4 6 -0.000032633 0.000018573 0.000012115 5 6 0.000003230 0.000029344 -0.000003540 6 6 -0.000022407 0.000017776 0.000027064 7 1 -0.000046435 0.000000171 0.000013571 8 1 0.000029801 -0.000026233 -0.000032419 9 8 0.000001665 -0.000046707 -0.000000482 10 1 0.000040651 -0.000026982 -0.000016199 11 1 -0.000029352 -0.000000128 0.000037992 12 1 0.000017210 -0.000011497 -0.000056509 13 1 0.000013156 0.000004801 0.000013597 14 1 -0.000005579 -0.000008987 0.000003403 15 1 0.000032045 0.000072624 -0.000022017 16 1 -0.000007676 0.000005000 -0.000017264 17 1 0.000059178 -0.000011595 0.000004352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072624 RMS 0.000027760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080428 RMS 0.000018986 Search for a local minimum. Step number 7 out of a maximum of 102 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 3 2 4 5 6 7 DE= -1.41D-06 DEPred=-1.28D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 4.2426D-01 7.4527D-02 Trust test= 1.10D+00 RLast= 2.48D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 1 0 Eigenvalues --- 0.00241 0.00508 0.00553 0.01587 0.02160 Eigenvalues --- 0.03390 0.04049 0.04157 0.04396 0.04824 Eigenvalues --- 0.04945 0.05544 0.05819 0.06474 0.06893 Eigenvalues --- 0.08064 0.08141 0.08372 0.08581 0.09094 Eigenvalues --- 0.09320 0.09637 0.12088 0.13333 0.16303 Eigenvalues --- 0.17484 0.22483 0.25000 0.27733 0.27989 Eigenvalues --- 0.28243 0.29450 0.30092 0.30133 0.31892 Eigenvalues --- 0.31904 0.31941 0.31956 0.31980 0.31998 Eigenvalues --- 0.32057 0.32062 0.32571 0.38651 1.00292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.61372497D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.58691 -0.91025 0.31493 0.00841 Iteration 1 RMS(Cart)= 0.00137686 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90107 0.00000 0.00001 0.00003 0.00004 2.90112 R2 2.91737 -0.00003 0.00022 -0.00006 0.00015 2.91753 R3 2.07672 0.00000 -0.00009 0.00008 -0.00001 2.07672 R4 2.07252 -0.00006 -0.00016 0.00004 -0.00012 2.07240 R5 2.90108 0.00000 0.00002 0.00003 0.00004 2.90112 R6 2.07908 -0.00001 -0.00003 0.00001 -0.00002 2.07906 R7 2.07329 -0.00008 -0.00016 0.00001 -0.00015 2.07314 R8 2.91737 -0.00003 0.00022 -0.00006 0.00016 2.91753 R9 2.07252 -0.00006 -0.00016 0.00004 -0.00012 2.07240 R10 2.07672 0.00000 -0.00009 0.00008 -0.00001 2.07672 R11 2.88109 0.00002 -0.00003 -0.00004 -0.00007 2.88101 R12 2.08116 -0.00004 -0.00016 0.00001 -0.00015 2.08101 R13 2.06735 -0.00002 -0.00016 0.00012 -0.00004 2.06731 R14 2.88109 0.00001 -0.00003 -0.00004 -0.00007 2.88102 R15 2.29876 -0.00001 0.00006 -0.00004 0.00001 2.29878 R16 2.06735 -0.00002 -0.00016 0.00012 -0.00004 2.06731 R17 2.08116 -0.00004 -0.00016 0.00001 -0.00015 2.08101 A1 1.94750 0.00002 -0.00015 0.00016 0.00001 1.94751 A2 1.90634 0.00001 0.00021 -0.00009 0.00012 1.90646 A3 1.93150 0.00000 -0.00003 0.00011 0.00008 1.93158 A4 1.90377 -0.00002 -0.00010 -0.00005 -0.00016 1.90361 A5 1.91308 -0.00001 0.00005 -0.00003 0.00002 1.91310 A6 1.85936 -0.00001 0.00003 -0.00011 -0.00008 1.85928 A7 1.94016 -0.00002 0.00009 -0.00006 0.00003 1.94019 A8 1.91079 0.00001 0.00005 -0.00009 -0.00004 1.91075 A9 1.92028 0.00001 -0.00005 0.00012 0.00006 1.92034 A10 1.91078 0.00001 0.00005 -0.00009 -0.00004 1.91074 A11 1.92028 0.00001 -0.00005 0.00011 0.00006 1.92034 A12 1.85981 -0.00001 -0.00009 0.00001 -0.00008 1.85973 A13 1.94750 0.00002 -0.00015 0.00017 0.00001 1.94751 A14 1.93150 0.00000 -0.00003 0.00011 0.00008 1.93158 A15 1.90634 0.00001 0.00022 -0.00009 0.00012 1.90646 A16 1.91309 -0.00001 0.00005 -0.00003 0.00001 1.91310 A17 1.90376 -0.00002 -0.00010 -0.00005 -0.00015 1.90361 A18 1.85936 -0.00001 0.00003 -0.00012 -0.00008 1.85928 A19 1.95339 -0.00002 -0.00063 -0.00023 -0.00086 1.95252 A20 1.89938 0.00003 -0.00021 0.00031 0.00010 1.89948 A21 1.95812 -0.00003 -0.00010 -0.00019 -0.00028 1.95784 A22 1.87677 0.00000 0.00053 0.00005 0.00058 1.87735 A23 1.89423 0.00003 0.00016 0.00022 0.00038 1.89462 A24 1.87878 -0.00002 0.00031 -0.00016 0.00015 1.87893 A25 2.01016 0.00001 -0.00018 -0.00025 -0.00042 2.00974 A26 2.13651 0.00000 0.00009 0.00012 0.00021 2.13673 A27 2.13651 0.00000 0.00009 0.00013 0.00021 2.13672 A28 1.95339 -0.00002 -0.00063 -0.00024 -0.00086 1.95253 A29 1.95812 -0.00003 -0.00010 -0.00019 -0.00028 1.95784 A30 1.89937 0.00003 -0.00020 0.00031 0.00011 1.89948 A31 1.89423 0.00003 0.00016 0.00023 0.00038 1.89461 A32 1.87677 0.00000 0.00053 0.00005 0.00058 1.87735 A33 1.87878 -0.00002 0.00031 -0.00016 0.00015 1.87893 D1 -0.98616 0.00000 -0.00004 0.00044 0.00040 -0.98576 D2 1.12709 0.00000 0.00011 0.00023 0.00034 1.12744 D3 -3.11778 0.00000 0.00000 0.00026 0.00026 -3.11752 D4 1.12007 0.00000 -0.00013 0.00042 0.00029 1.12036 D5 -3.04986 0.00000 0.00002 0.00021 0.00024 -3.04963 D6 -1.01155 0.00000 -0.00008 0.00024 0.00015 -1.01139 D7 -3.12146 0.00000 0.00003 0.00029 0.00032 -3.12115 D8 -1.00821 0.00000 0.00018 0.00008 0.00026 -1.00795 D9 1.03011 0.00000 0.00007 0.00010 0.00018 1.03028 D10 0.90500 0.00001 0.00079 0.00034 0.00113 0.90612 D11 3.03931 0.00002 0.00046 0.00033 0.00079 3.04010 D12 -1.16674 0.00000 0.00065 0.00022 0.00087 -1.16587 D13 -1.20273 -0.00001 0.00069 0.00038 0.00107 -1.20166 D14 0.93158 0.00000 0.00036 0.00037 0.00073 0.93231 D15 3.00871 -0.00002 0.00055 0.00026 0.00081 3.00952 D16 3.05084 0.00001 0.00068 0.00057 0.00125 3.05209 D17 -1.09803 0.00002 0.00035 0.00056 0.00091 -1.09712 D18 0.97910 0.00000 0.00054 0.00045 0.00099 0.98009 D19 0.98617 0.00000 0.00005 -0.00045 -0.00040 0.98577 D20 3.12147 0.00000 -0.00002 -0.00030 -0.00032 3.12116 D21 -1.12005 0.00000 0.00013 -0.00043 -0.00030 -1.12035 D22 -1.12709 0.00000 -0.00011 -0.00024 -0.00034 -1.12743 D23 1.00822 0.00000 -0.00017 -0.00009 -0.00026 1.00796 D24 3.04987 0.00000 -0.00002 -0.00022 -0.00024 3.04964 D25 3.11779 0.00000 0.00000 -0.00026 -0.00026 3.11753 D26 -1.03009 0.00000 -0.00007 -0.00011 -0.00018 -1.03027 D27 1.01156 0.00000 0.00009 -0.00025 -0.00016 1.01141 D28 -0.90502 -0.00001 -0.00080 -0.00033 -0.00112 -0.90614 D29 1.16672 0.00000 -0.00066 -0.00020 -0.00086 1.16586 D30 -3.03934 -0.00002 -0.00047 -0.00031 -0.00078 -3.04012 D31 -3.05086 -0.00001 -0.00069 -0.00056 -0.00124 -3.05210 D32 -0.97912 0.00000 -0.00055 -0.00043 -0.00098 -0.98011 D33 1.09801 -0.00002 -0.00036 -0.00054 -0.00090 1.09711 D34 1.20271 0.00001 -0.00070 -0.00037 -0.00106 1.20165 D35 -3.00874 0.00002 -0.00056 -0.00025 -0.00080 -3.00954 D36 -0.93161 0.00000 -0.00037 -0.00036 -0.00072 -0.93233 D37 0.84904 0.00002 0.00194 0.00099 0.00293 0.85197 D38 -2.29522 0.00003 0.00339 0.00122 0.00461 -2.29061 D39 -1.23605 -0.00001 0.00223 0.00071 0.00294 -1.23310 D40 1.90288 0.00001 0.00368 0.00094 0.00462 1.90750 D41 3.01943 -0.00001 0.00151 0.00076 0.00226 3.02169 D42 -0.12483 0.00000 0.00295 0.00098 0.00394 -0.12089 D43 -0.84903 -0.00002 -0.00194 -0.00100 -0.00294 -0.85196 D44 -3.01942 0.00001 -0.00150 -0.00076 -0.00226 -3.02168 D45 1.23606 0.00001 -0.00222 -0.00072 -0.00294 1.23311 D46 2.29523 -0.00003 -0.00339 -0.00122 -0.00461 2.29062 D47 0.12484 0.00000 -0.00295 -0.00099 -0.00394 0.12090 D48 -1.90287 0.00000 -0.00367 -0.00095 -0.00462 -1.90749 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.010467 0.001800 NO RMS Displacement 0.001377 0.001200 NO Predicted change in Energy=-2.565322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009566 0.000133 0.004069 2 6 0 -0.005246 -0.012323 1.539217 3 6 0 1.427859 -0.000009 2.089595 4 6 0 2.228142 1.210664 1.562896 5 6 0 2.165410 1.315254 0.043216 6 6 0 0.767546 1.210800 -0.556266 7 1 0 0.857880 1.175063 -1.645919 8 1 0 0.224672 2.132941 -0.296208 9 8 0 3.158688 1.471798 -0.641377 10 1 0 1.791952 2.132791 1.977755 11 1 0 3.278597 1.174845 1.866281 12 1 0 1.421330 0.011952 3.186178 13 1 0 1.938630 -0.925797 1.790060 14 1 0 -0.549997 0.866682 1.914743 15 1 0 -0.542262 -0.894477 1.909289 16 1 0 0.452065 -0.925656 -0.366745 17 1 0 -1.036678 0.012204 -0.380089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535205 0.000000 3 C 2.532905 1.535206 0.000000 4 C 2.983734 2.546426 1.543889 0.000000 5 C 2.541967 2.951648 2.541961 1.524567 0.000000 6 C 1.543889 2.546426 2.983730 2.573750 1.524569 7 H 2.203493 3.507130 3.957237 3.489324 2.140669 8 H 2.166541 2.832632 3.418945 2.884572 2.133139 9 O 3.552496 4.119234 3.552491 2.406850 1.216460 10 H 3.418938 2.832623 2.166542 1.101221 2.133139 11 H 3.957247 3.507131 2.203493 1.093975 2.140671 12 H 3.489043 2.179034 1.096668 2.173224 3.482881 13 H 2.800461 2.162409 1.098951 2.167923 2.850475 14 H 2.166483 1.100192 2.166481 2.821378 3.328252 15 H 2.171165 1.097058 2.171166 3.496677 3.961897 16 H 1.098951 2.162407 2.800465 3.382578 2.850491 17 H 1.096668 2.179034 3.489044 3.983786 3.482885 6 7 8 9 10 6 C 0.000000 7 H 1.093975 0.000000 8 H 1.101220 1.772062 0.000000 9 O 2.406849 2.528017 3.027325 0.000000 10 H 2.884569 3.862738 2.761752 3.027331 0.000000 11 H 3.489327 4.265609 3.862741 2.528025 1.772061 12 H 3.983787 5.001946 4.249423 4.449690 2.468928 13 H 3.382563 4.169842 4.079957 3.626140 3.067851 14 H 2.821387 3.841293 2.663049 4.544695 2.663029 15 H 3.496677 4.345445 3.823306 5.079586 3.823297 16 H 2.167924 2.492788 3.067850 3.626158 4.079961 17 H 2.173222 2.558107 2.468920 4.449694 4.249407 11 12 13 14 15 11 H 0.000000 12 H 2.558103 0.000000 13 H 2.492794 1.759579 0.000000 14 H 3.841282 2.496646 3.069494 0.000000 15 H 4.345447 2.511524 2.483953 1.761185 0.000000 16 H 4.169868 3.800243 2.619482 3.069494 2.483947 17 H 5.001951 4.331289 3.800244 2.496647 2.511528 16 17 16 H 0.000000 17 H 1.759578 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015665 -1.266452 -0.283502 2 6 0 1.791226 0.000004 0.105661 3 6 0 1.015655 1.266453 -0.283509 4 6 0 -0.392589 1.286874 0.348965 5 6 0 -1.160179 0.000000 0.067780 6 6 0 -0.392585 -1.286876 0.348959 7 1 0 -0.990759 -2.132803 -0.002289 8 1 0 -0.290314 -1.380881 1.441383 9 8 0 -2.302762 -0.000003 -0.349685 10 1 0 -0.290309 1.380871 1.441389 11 1 0 -0.990765 2.132806 -0.002272 12 1 0 1.567057 2.165648 0.016636 13 1 0 0.918643 1.309736 -1.377313 14 1 0 1.972903 0.000010 1.190750 15 1 0 2.776753 0.000006 -0.376285 16 1 0 0.918664 -1.309746 -1.377307 17 1 0 1.567068 -2.165641 0.016656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1866663 2.4715577 1.7302111 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4763030368 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000113 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.891254499 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014430 0.000017550 -0.000001946 2 6 -0.000027807 -0.000003179 0.000019725 3 6 0.000006729 0.000017668 -0.000013012 4 6 -0.000030142 -0.000025152 0.000014949 5 6 0.000033306 0.000009057 -0.000023980 6 6 -0.000023933 -0.000025066 0.000023174 7 1 -0.000017958 -0.000000220 0.000004955 8 1 0.000012935 -0.000000111 -0.000013543 9 8 -0.000011540 -0.000012515 0.000008351 10 1 0.000017237 -0.000000280 -0.000007301 11 1 -0.000011029 -0.000000334 0.000014698 12 1 0.000006065 -0.000002880 -0.000016116 13 1 0.000006424 0.000001003 0.000005596 14 1 -0.000003864 0.000000302 0.000002426 15 1 0.000014655 0.000026038 -0.000010109 16 1 -0.000002791 0.000001094 -0.000008057 17 1 0.000017281 -0.000002974 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033306 RMS 0.000014693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031988 RMS 0.000008397 Search for a local minimum. Step number 8 out of a maximum of 102 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 3 2 4 5 6 7 8 DE= -2.37D-07 DEPred=-2.57D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.35D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00219 0.00508 0.00551 0.01645 0.02161 Eigenvalues --- 0.03349 0.04053 0.04146 0.04331 0.04796 Eigenvalues --- 0.04945 0.05533 0.05822 0.06316 0.06893 Eigenvalues --- 0.08065 0.08141 0.08356 0.08492 0.09027 Eigenvalues --- 0.09311 0.09629 0.12088 0.12721 0.16296 Eigenvalues --- 0.17549 0.22515 0.25000 0.27731 0.27989 Eigenvalues --- 0.28218 0.29966 0.30131 0.30147 0.31899 Eigenvalues --- 0.31904 0.31941 0.31954 0.31963 0.31998 Eigenvalues --- 0.32062 0.32073 0.32645 0.35321 1.00484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.57486803D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39698 -0.49862 0.06840 0.03106 0.00219 Iteration 1 RMS(Cart)= 0.00030500 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90112 0.00000 0.00002 -0.00003 -0.00001 2.90111 R2 2.91753 -0.00003 -0.00005 -0.00004 -0.00009 2.91744 R3 2.07672 0.00000 0.00001 0.00000 0.00001 2.07672 R4 2.07240 -0.00002 -0.00007 0.00003 -0.00004 2.07236 R5 2.90112 0.00000 0.00002 -0.00003 -0.00001 2.90111 R6 2.07906 0.00000 -0.00001 0.00001 0.00000 2.07906 R7 2.07314 -0.00003 -0.00010 0.00001 -0.00009 2.07305 R8 2.91753 -0.00003 -0.00005 -0.00004 -0.00009 2.91744 R9 2.07240 -0.00002 -0.00007 0.00003 -0.00004 2.07236 R10 2.07672 0.00000 0.00001 0.00000 0.00001 2.07672 R11 2.88101 0.00001 0.00000 0.00003 0.00003 2.88104 R12 2.08101 -0.00001 -0.00005 0.00002 -0.00003 2.08098 R13 2.06731 -0.00001 -0.00001 -0.00001 -0.00002 2.06730 R14 2.88102 0.00001 0.00000 0.00002 0.00002 2.88104 R15 2.29878 -0.00002 -0.00001 -0.00001 -0.00002 2.29876 R16 2.06731 -0.00001 -0.00001 -0.00001 -0.00002 2.06730 R17 2.08101 -0.00001 -0.00005 0.00002 -0.00003 2.08098 A1 1.94751 0.00001 0.00004 0.00000 0.00004 1.94756 A2 1.90646 0.00001 0.00004 0.00002 0.00006 1.90652 A3 1.93158 0.00000 0.00006 -0.00002 0.00005 1.93163 A4 1.90361 -0.00001 -0.00006 -0.00004 -0.00009 1.90352 A5 1.91310 0.00000 -0.00002 0.00003 0.00001 1.91311 A6 1.85928 0.00000 -0.00008 0.00001 -0.00007 1.85920 A7 1.94019 -0.00001 -0.00006 -0.00006 -0.00011 1.94008 A8 1.91075 0.00000 0.00002 0.00005 0.00007 1.91081 A9 1.92034 0.00000 0.00003 -0.00004 -0.00002 1.92032 A10 1.91074 0.00000 0.00002 0.00005 0.00007 1.91081 A11 1.92034 0.00000 0.00003 -0.00004 -0.00002 1.92032 A12 1.85973 0.00000 -0.00003 0.00005 0.00002 1.85975 A13 1.94751 0.00001 0.00005 0.00000 0.00004 1.94756 A14 1.93158 0.00000 0.00006 -0.00002 0.00005 1.93163 A15 1.90646 0.00001 0.00004 0.00002 0.00006 1.90652 A16 1.91310 0.00000 -0.00002 0.00003 0.00001 1.91311 A17 1.90361 -0.00001 -0.00005 -0.00004 -0.00009 1.90352 A18 1.85928 0.00000 -0.00008 0.00001 -0.00007 1.85920 A19 1.95252 0.00000 -0.00014 0.00000 -0.00014 1.95238 A20 1.89948 0.00001 0.00014 0.00000 0.00014 1.89962 A21 1.95784 -0.00001 -0.00012 -0.00001 -0.00013 1.95771 A22 1.87735 0.00000 0.00006 0.00000 0.00006 1.87741 A23 1.89462 0.00001 0.00016 0.00000 0.00016 1.89478 A24 1.87893 -0.00001 -0.00009 0.00001 -0.00008 1.87885 A25 2.00974 -0.00001 -0.00012 -0.00011 -0.00023 2.00951 A26 2.13673 0.00000 0.00006 0.00005 0.00011 2.13684 A27 2.13672 0.00000 0.00006 0.00006 0.00012 2.13684 A28 1.95253 0.00000 -0.00014 -0.00001 -0.00015 1.95238 A29 1.95784 -0.00001 -0.00012 -0.00001 -0.00013 1.95771 A30 1.89948 0.00001 0.00014 0.00000 0.00014 1.89962 A31 1.89461 0.00001 0.00016 0.00000 0.00016 1.89478 A32 1.87735 0.00000 0.00006 0.00000 0.00006 1.87741 A33 1.87893 -0.00001 -0.00010 0.00001 -0.00008 1.87885 D1 -0.98576 0.00000 0.00009 -0.00005 0.00004 -0.98572 D2 1.12744 0.00000 0.00009 0.00001 0.00010 1.12754 D3 -3.11752 0.00000 0.00008 0.00007 0.00015 -3.11737 D4 1.12036 0.00000 0.00008 -0.00008 -0.00001 1.12036 D5 -3.04963 0.00000 0.00007 -0.00002 0.00005 -3.04957 D6 -1.01139 0.00000 0.00006 0.00004 0.00010 -1.01129 D7 -3.12115 0.00000 0.00004 -0.00007 -0.00003 -3.12118 D8 -1.00795 0.00000 0.00004 -0.00001 0.00003 -1.00793 D9 1.03028 0.00000 0.00002 0.00005 0.00007 1.03036 D10 0.90612 0.00001 0.00023 0.00012 0.00035 0.90647 D11 3.04010 0.00001 0.00025 0.00012 0.00036 3.04046 D12 -1.16587 0.00000 0.00015 0.00012 0.00027 -1.16560 D13 -1.20166 0.00000 0.00019 0.00012 0.00031 -1.20135 D14 0.93231 0.00000 0.00021 0.00012 0.00032 0.93263 D15 3.00952 -0.00001 0.00011 0.00012 0.00023 3.00976 D16 3.05209 0.00001 0.00033 0.00012 0.00045 3.05253 D17 -1.09712 0.00001 0.00035 0.00011 0.00046 -1.09666 D18 0.98009 0.00000 0.00025 0.00012 0.00037 0.98046 D19 0.98577 0.00000 -0.00010 0.00005 -0.00005 0.98572 D20 3.12116 0.00000 -0.00004 0.00007 0.00003 3.12118 D21 -1.12035 0.00000 -0.00008 0.00008 0.00000 -1.12036 D22 -1.12743 0.00000 -0.00009 -0.00001 -0.00011 -1.12754 D23 1.00796 0.00000 -0.00004 0.00001 -0.00003 1.00793 D24 3.04964 0.00000 -0.00008 0.00002 -0.00006 3.04958 D25 3.11753 0.00000 -0.00008 -0.00008 -0.00016 3.11737 D26 -1.03027 0.00000 -0.00003 -0.00005 -0.00008 -1.03035 D27 1.01141 0.00000 -0.00007 -0.00004 -0.00011 1.01129 D28 -0.90614 -0.00001 -0.00022 -0.00012 -0.00034 -0.90648 D29 1.16586 0.00000 -0.00014 -0.00012 -0.00026 1.16560 D30 -3.04012 -0.00001 -0.00024 -0.00011 -0.00035 -3.04046 D31 -3.05210 -0.00001 -0.00032 -0.00011 -0.00043 -3.05254 D32 -0.98011 0.00000 -0.00024 -0.00012 -0.00036 -0.98046 D33 1.09711 -0.00001 -0.00034 -0.00011 -0.00045 1.09666 D34 1.20165 0.00000 -0.00018 -0.00012 -0.00030 1.20135 D35 -3.00954 0.00001 -0.00010 -0.00012 -0.00022 -3.00976 D36 -0.93233 0.00000 -0.00020 -0.00011 -0.00031 -0.93264 D37 0.85197 0.00001 0.00050 0.00011 0.00061 0.85258 D38 -2.29061 0.00001 0.00086 0.00003 0.00088 -2.28973 D39 -1.23310 -0.00001 0.00037 0.00011 0.00049 -1.23262 D40 1.90750 0.00000 0.00073 0.00003 0.00076 1.90826 D41 3.02169 0.00000 0.00037 0.00010 0.00047 3.02216 D42 -0.12089 0.00000 0.00072 0.00002 0.00074 -0.12015 D43 -0.85196 -0.00001 -0.00051 -0.00011 -0.00062 -0.85258 D44 -3.02168 0.00000 -0.00037 -0.00010 -0.00047 -3.02216 D45 1.23311 0.00001 -0.00038 -0.00012 -0.00049 1.23262 D46 2.29062 -0.00001 -0.00086 -0.00003 -0.00089 2.28973 D47 0.12090 0.00000 -0.00073 -0.00002 -0.00075 0.12015 D48 -1.90749 0.00000 -0.00073 -0.00004 -0.00077 -1.90825 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002102 0.001800 NO RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-2.755200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009503 0.000229 0.004091 2 6 0 -0.005271 -0.012355 1.539234 3 6 0 1.427858 0.000090 2.089531 4 6 0 2.228017 1.210805 1.562883 5 6 0 2.165496 1.315016 0.043154 6 6 0 0.767511 1.210945 -0.556143 7 1 0 0.857499 1.175334 -1.645819 8 1 0 0.224817 2.133119 -0.295893 9 8 0 3.158859 1.470686 -0.641497 10 1 0 1.791720 2.132967 1.977508 11 1 0 3.278373 1.175104 1.866592 12 1 0 1.421441 0.011933 3.186094 13 1 0 1.938778 -0.925599 1.789924 14 1 0 -0.550189 0.866500 1.914870 15 1 0 -0.542088 -0.894629 1.909168 16 1 0 0.452259 -0.925455 -0.366835 17 1 0 -1.036555 0.012174 -0.380166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535201 0.000000 3 C 2.532798 1.535201 0.000000 4 C 2.983592 2.546420 1.543841 0.000000 5 C 2.541812 2.951678 2.541811 1.524581 0.000000 6 C 1.543840 2.546420 2.983591 2.573587 1.524582 7 H 2.203354 3.507070 3.957190 3.489319 2.140793 8 H 2.166590 2.832612 3.418679 2.884185 2.133185 9 O 3.552118 4.119068 3.552117 2.406927 1.216449 10 H 3.418677 2.832608 2.166590 1.101205 2.133186 11 H 3.957192 3.507070 2.203354 1.093966 2.140794 12 H 3.488966 2.179047 1.096646 2.173171 3.482775 13 H 2.800385 2.162450 1.098955 2.167816 2.850081 14 H 2.166528 1.100192 2.166527 2.821501 3.328578 15 H 2.171115 1.097010 2.171115 3.496605 3.961762 16 H 1.098955 2.162450 2.800386 3.382416 2.850085 17 H 1.096646 2.179047 3.488966 3.983665 3.482776 6 7 8 9 10 6 C 0.000000 7 H 1.093966 0.000000 8 H 1.101205 1.771988 0.000000 9 O 2.406927 2.528271 3.027683 0.000000 10 H 2.884184 3.862426 2.761076 3.027684 0.000000 11 H 3.489320 4.265872 3.862426 2.528272 1.771988 12 H 3.983665 5.001892 4.249185 4.449386 2.469124 13 H 3.382412 4.169822 4.079712 3.625270 3.067840 14 H 2.821503 3.841285 2.663162 4.545007 2.663156 15 H 3.496605 4.345288 3.823310 5.079136 3.823306 16 H 2.167816 2.492656 3.067840 3.625274 4.079712 17 H 2.173171 2.557784 2.469123 4.449388 4.249180 11 12 13 14 15 11 H 0.000000 12 H 2.557783 0.000000 13 H 2.492658 1.759516 0.000000 14 H 3.841283 2.496721 3.069558 0.000000 15 H 4.345289 2.511541 2.483924 1.761157 0.000000 16 H 4.169828 3.800173 2.619418 3.069558 2.483922 17 H 5.001893 4.331277 3.800173 2.496721 2.511542 16 17 16 H 0.000000 17 H 1.759516 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015483 -1.266399 -0.283541 2 6 0 1.791254 0.000001 0.105369 3 6 0 1.015481 1.266399 -0.283543 4 6 0 -0.392527 1.286793 0.349343 5 6 0 -1.160186 0.000000 0.067900 6 6 0 -0.392525 -1.286794 0.349342 7 1 0 -0.990596 -2.132936 -0.001536 8 1 0 -0.290060 -1.380539 1.441754 9 8 0 -2.302550 -0.000001 -0.350133 10 1 0 -0.290058 1.380536 1.441756 11 1 0 -0.990598 2.132936 -0.001532 12 1 0 1.566913 2.165639 0.016328 13 1 0 0.918032 1.309708 -1.377312 14 1 0 1.973420 0.000003 1.190375 15 1 0 2.776514 0.000002 -0.377016 16 1 0 0.918037 -1.309710 -1.377310 17 1 0 1.566916 -2.165637 0.016333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1865351 2.4717317 1.7304286 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4820303995 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000029 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.891254504 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001352 0.000004938 -0.000000546 2 6 -0.000002984 0.000000247 0.000002131 3 6 0.000001025 0.000005037 -0.000001088 4 6 -0.000002523 -0.000006425 0.000006784 5 6 0.000015840 0.000001346 -0.000011152 6 6 -0.000006950 -0.000006156 -0.000000087 7 1 -0.000000462 -0.000001662 -0.000001807 8 1 0.000004209 0.000001452 -0.000001446 9 8 -0.000008672 -0.000005749 0.000006030 10 1 0.000002891 0.000001498 -0.000003457 11 1 0.000001542 -0.000001654 0.000001027 12 1 0.000000931 0.000002153 0.000000269 13 1 -0.000003089 -0.000001184 0.000001889 14 1 0.000001718 0.000001879 -0.000001212 15 1 -0.000002058 0.000003347 0.000001411 16 1 -0.000002862 -0.000001207 0.000002219 17 1 0.000000092 0.000002140 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015840 RMS 0.000004181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012174 RMS 0.000001660 Search for a local minimum. Step number 9 out of a maximum of 102 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 3 2 4 5 6 7 8 9 DE= -5.52D-09 DEPred=-2.76D-08 R= 2.00D-01 Trust test= 2.00D-01 RLast= 2.86D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 1 1 0 -1 1 0 Eigenvalues --- 0.00221 0.00508 0.00554 0.01547 0.02161 Eigenvalues --- 0.03362 0.04053 0.04132 0.04280 0.04740 Eigenvalues --- 0.04945 0.05462 0.05822 0.06124 0.06892 Eigenvalues --- 0.07983 0.08064 0.08142 0.08403 0.09048 Eigenvalues --- 0.09310 0.09627 0.12087 0.12277 0.16294 Eigenvalues --- 0.17565 0.22503 0.25000 0.27730 0.27804 Eigenvalues --- 0.27989 0.28915 0.29993 0.30131 0.31876 Eigenvalues --- 0.31904 0.31940 0.31942 0.31961 0.31998 Eigenvalues --- 0.32062 0.32078 0.32768 0.34330 1.00072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.74811250D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.02609 0.01564 -0.07876 0.05088 -0.01385 Iteration 1 RMS(Cart)= 0.00001769 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90111 0.00000 0.00000 0.00000 0.00000 2.90111 R2 2.91744 0.00000 -0.00001 0.00000 -0.00002 2.91742 R3 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 R4 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 R5 2.90111 0.00000 0.00000 0.00000 0.00000 2.90111 R6 2.07906 0.00000 0.00000 -0.00001 -0.00001 2.07905 R7 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 R8 2.91744 0.00000 -0.00001 0.00000 -0.00002 2.91742 R9 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 R10 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 R11 2.88104 0.00001 0.00000 0.00002 0.00002 2.88106 R12 2.08098 0.00000 0.00000 0.00000 0.00000 2.08098 R13 2.06730 0.00000 0.00001 0.00000 0.00000 2.06730 R14 2.88104 0.00000 0.00000 0.00002 0.00002 2.88106 R15 2.29876 -0.00001 0.00000 -0.00001 -0.00001 2.29874 R16 2.06730 0.00000 0.00001 0.00000 0.00000 2.06730 R17 2.08098 0.00000 0.00000 0.00000 0.00000 2.08098 A1 1.94756 0.00000 0.00001 0.00000 0.00001 1.94757 A2 1.90652 0.00000 -0.00001 0.00000 -0.00001 1.90651 A3 1.93163 0.00000 0.00001 0.00000 0.00001 1.93164 A4 1.90352 0.00000 0.00000 0.00001 0.00000 1.90352 A5 1.91311 0.00000 0.00000 -0.00001 -0.00001 1.91310 A6 1.85920 0.00000 -0.00001 0.00000 -0.00001 1.85919 A7 1.94008 0.00000 -0.00001 0.00001 -0.00001 1.94007 A8 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A9 1.92032 0.00000 0.00001 0.00000 0.00000 1.92032 A10 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A11 1.92032 0.00000 0.00001 0.00000 0.00000 1.92032 A12 1.85975 0.00000 0.00000 0.00000 0.00000 1.85975 A13 1.94756 0.00000 0.00001 0.00000 0.00001 1.94757 A14 1.93163 0.00000 0.00001 0.00000 0.00001 1.93164 A15 1.90652 0.00000 -0.00001 0.00000 -0.00001 1.90651 A16 1.91311 0.00000 0.00000 -0.00001 -0.00001 1.91310 A17 1.90352 0.00000 0.00000 0.00001 0.00000 1.90352 A18 1.85920 0.00000 -0.00001 0.00000 -0.00001 1.85919 A19 1.95238 0.00000 0.00001 0.00000 0.00001 1.95239 A20 1.89962 0.00000 0.00003 -0.00001 0.00002 1.89964 A21 1.95771 0.00000 -0.00001 0.00001 0.00000 1.95771 A22 1.87741 0.00000 -0.00001 -0.00002 -0.00003 1.87738 A23 1.89478 0.00000 0.00001 0.00000 0.00002 1.89479 A24 1.87885 0.00000 -0.00002 0.00001 -0.00001 1.87883 A25 2.00951 0.00000 -0.00001 -0.00001 -0.00002 2.00949 A26 2.13684 0.00000 0.00001 0.00000 0.00001 2.13685 A27 2.13684 0.00000 0.00001 0.00000 0.00001 2.13685 A28 1.95238 0.00000 0.00001 0.00000 0.00001 1.95239 A29 1.95771 0.00000 -0.00001 0.00001 0.00000 1.95771 A30 1.89962 0.00000 0.00003 -0.00001 0.00002 1.89964 A31 1.89478 0.00000 0.00001 0.00001 0.00002 1.89479 A32 1.87741 0.00000 -0.00001 -0.00002 -0.00003 1.87738 A33 1.87885 0.00000 -0.00002 0.00001 -0.00001 1.87883 D1 -0.98572 0.00000 0.00002 0.00001 0.00002 -0.98569 D2 1.12754 0.00000 0.00001 0.00001 0.00002 1.12756 D3 -3.11737 0.00000 0.00001 0.00001 0.00002 -3.11734 D4 1.12036 0.00000 0.00002 0.00002 0.00003 1.12039 D5 -3.04957 0.00000 0.00001 0.00002 0.00002 -3.04955 D6 -1.01129 0.00000 0.00001 0.00002 0.00003 -1.01126 D7 -3.12118 0.00000 0.00000 0.00002 0.00002 -3.12116 D8 -1.00793 0.00000 0.00000 0.00002 0.00001 -1.00791 D9 1.03036 0.00000 0.00000 0.00002 0.00002 1.03037 D10 0.90647 0.00000 0.00000 0.00000 0.00000 0.90648 D11 3.04046 0.00000 0.00001 0.00002 0.00003 3.04049 D12 -1.16560 0.00000 -0.00001 0.00003 0.00002 -1.16558 D13 -1.20135 0.00000 0.00000 0.00000 0.00000 -1.20135 D14 0.93263 0.00000 0.00002 0.00001 0.00003 0.93266 D15 3.00976 0.00000 0.00000 0.00003 0.00002 3.00978 D16 3.05253 0.00000 0.00002 0.00000 0.00002 3.05256 D17 -1.09666 0.00000 0.00003 0.00001 0.00005 -1.09662 D18 0.98046 0.00000 0.00001 0.00003 0.00004 0.98050 D19 0.98572 0.00000 -0.00002 -0.00001 -0.00003 0.98569 D20 3.12118 0.00000 0.00000 -0.00002 -0.00002 3.12116 D21 -1.12036 0.00000 -0.00002 -0.00002 -0.00003 -1.12039 D22 -1.12754 0.00000 -0.00001 -0.00001 -0.00002 -1.12755 D23 1.00793 0.00000 0.00000 -0.00002 -0.00001 1.00791 D24 3.04958 0.00000 -0.00001 -0.00002 -0.00003 3.04955 D25 3.11737 0.00000 -0.00001 -0.00001 -0.00002 3.11734 D26 -1.03035 0.00000 0.00000 -0.00002 -0.00002 -1.03037 D27 1.01129 0.00000 -0.00001 -0.00002 -0.00003 1.01126 D28 -0.90648 0.00000 0.00000 0.00000 0.00000 -0.90648 D29 1.16560 0.00000 0.00001 -0.00003 -0.00002 1.16558 D30 -3.04046 0.00000 -0.00001 -0.00001 -0.00003 -3.04049 D31 -3.05254 0.00000 -0.00002 0.00000 -0.00002 -3.05256 D32 -0.98046 0.00000 -0.00001 -0.00003 -0.00004 -0.98050 D33 1.09666 0.00000 -0.00003 -0.00001 -0.00004 1.09662 D34 1.20135 0.00000 0.00000 0.00000 0.00000 1.20135 D35 -3.00976 0.00000 0.00001 -0.00003 -0.00002 -3.00978 D36 -0.93264 0.00000 -0.00001 -0.00001 -0.00003 -0.93266 D37 0.85258 0.00000 -0.00001 0.00001 0.00000 0.85258 D38 -2.28973 0.00000 -0.00003 0.00001 -0.00002 -2.28975 D39 -1.23262 0.00000 -0.00004 0.00003 -0.00001 -1.23263 D40 1.90826 0.00000 -0.00006 0.00002 -0.00003 1.90823 D41 3.02216 0.00000 -0.00001 0.00003 0.00002 3.02217 D42 -0.12015 0.00000 -0.00003 0.00002 -0.00001 -0.12016 D43 -0.85258 0.00000 0.00001 -0.00001 0.00000 -0.85258 D44 -3.02216 0.00000 0.00001 -0.00003 -0.00002 -3.02217 D45 1.23262 0.00000 0.00004 -0.00003 0.00001 1.23263 D46 2.28973 0.00000 0.00003 -0.00001 0.00002 2.28975 D47 0.12015 0.00000 0.00003 -0.00002 0.00001 0.12016 D48 -1.90825 0.00000 0.00006 -0.00003 0.00003 -1.90822 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-6.484295D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5438 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5438 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,13) 1.099 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5246 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1012 -DE/DX = 0.0 ! ! R13 R(4,11) 1.094 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5246 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2164 -DE/DX = 0.0 ! ! R16 R(6,7) 1.094 -DE/DX = 0.0 ! ! R17 R(6,8) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5868 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.2354 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.674 -DE/DX = 0.0 ! ! A4 A(6,1,16) 109.0635 -DE/DX = 0.0 ! ! A5 A(6,1,17) 109.6131 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.5245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1583 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.4815 -DE/DX = 0.0 ! ! A9 A(1,2,15) 110.0263 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.4814 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.0263 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.5557 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5868 -DE/DX = 0.0 ! ! A14 A(2,3,12) 110.674 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.2355 -DE/DX = 0.0 ! ! A16 A(4,3,12) 109.6131 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.0635 -DE/DX = 0.0 ! ! A18 A(12,3,13) 106.5245 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.8633 -DE/DX = 0.0 ! ! A20 A(3,4,10) 108.8402 -DE/DX = 0.0 ! ! A21 A(3,4,11) 112.1686 -DE/DX = 0.0 ! ! A22 A(5,4,10) 107.5677 -DE/DX = 0.0 ! ! A23 A(5,4,11) 108.5627 -DE/DX = 0.0 ! ! A24 A(10,4,11) 107.6501 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.1365 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.4318 -DE/DX = 0.0 ! ! A27 A(6,5,9) 122.4317 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.8634 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.1686 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.8402 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.5627 -DE/DX = 0.0 ! ! A32 A(5,6,8) 107.5677 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.6501 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.4773 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 64.6032 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -178.6119 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 64.1918 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) -174.7278 -DE/DX = 0.0 ! ! D6 D(16,1,2,15) -57.9428 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -178.8304 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) -57.7499 -DE/DX = 0.0 ! ! D9 D(17,1,2,15) 59.0351 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.9371 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.2055 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.7841 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -68.8325 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) 53.4359 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) 172.4463 -DE/DX = 0.0 ! ! D16 D(17,1,6,5) 174.8973 -DE/DX = 0.0 ! ! D17 D(17,1,6,7) -62.8342 -DE/DX = 0.0 ! ! D18 D(17,1,6,8) 56.1761 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.4775 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 178.8305 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -64.1916 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) -64.603 -DE/DX = 0.0 ! ! D23 D(14,2,3,12) 57.75 -DE/DX = 0.0 ! ! D24 D(14,2,3,13) 174.7279 -DE/DX = 0.0 ! ! D25 D(15,2,3,4) 178.612 -DE/DX = 0.0 ! ! D26 D(15,2,3,12) -59.035 -DE/DX = 0.0 ! ! D27 D(15,2,3,13) 57.9429 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -51.9374 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 66.7838 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -174.2058 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) -174.8976 -DE/DX = 0.0 ! ! D32 D(12,3,4,10) -56.1764 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) 62.834 -DE/DX = 0.0 ! ! D34 D(13,3,4,5) 68.8322 -DE/DX = 0.0 ! ! D35 D(13,3,4,10) -172.4466 -DE/DX = 0.0 ! ! D36 D(13,3,4,11) -53.4362 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 48.8493 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -131.1918 -DE/DX = 0.0 ! ! D39 D(10,4,5,6) -70.6238 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) 109.3351 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 173.1569 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) -6.8842 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -48.8492 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -173.1568 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 70.624 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) 131.1919 -DE/DX = 0.0 ! ! D47 D(9,5,6,7) 6.8843 -DE/DX = 0.0 ! ! D48 D(9,5,6,8) -109.3349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009503 0.000229 0.004091 2 6 0 -0.005271 -0.012355 1.539234 3 6 0 1.427858 0.000090 2.089531 4 6 0 2.228017 1.210805 1.562883 5 6 0 2.165496 1.315016 0.043154 6 6 0 0.767511 1.210945 -0.556143 7 1 0 0.857499 1.175334 -1.645819 8 1 0 0.224817 2.133119 -0.295893 9 8 0 3.158859 1.470686 -0.641497 10 1 0 1.791720 2.132967 1.977508 11 1 0 3.278373 1.175104 1.866592 12 1 0 1.421441 0.011933 3.186094 13 1 0 1.938778 -0.925599 1.789924 14 1 0 -0.550189 0.866500 1.914870 15 1 0 -0.542088 -0.894629 1.909168 16 1 0 0.452259 -0.925455 -0.366835 17 1 0 -1.036555 0.012174 -0.380166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535201 0.000000 3 C 2.532798 1.535201 0.000000 4 C 2.983592 2.546420 1.543841 0.000000 5 C 2.541812 2.951678 2.541811 1.524581 0.000000 6 C 1.543840 2.546420 2.983591 2.573587 1.524582 7 H 2.203354 3.507070 3.957190 3.489319 2.140793 8 H 2.166590 2.832612 3.418679 2.884185 2.133185 9 O 3.552118 4.119068 3.552117 2.406927 1.216449 10 H 3.418677 2.832608 2.166590 1.101205 2.133186 11 H 3.957192 3.507070 2.203354 1.093966 2.140794 12 H 3.488966 2.179047 1.096646 2.173171 3.482775 13 H 2.800385 2.162450 1.098955 2.167816 2.850081 14 H 2.166528 1.100192 2.166527 2.821501 3.328578 15 H 2.171115 1.097010 2.171115 3.496605 3.961762 16 H 1.098955 2.162450 2.800386 3.382416 2.850085 17 H 1.096646 2.179047 3.488966 3.983665 3.482776 6 7 8 9 10 6 C 0.000000 7 H 1.093966 0.000000 8 H 1.101205 1.771988 0.000000 9 O 2.406927 2.528271 3.027683 0.000000 10 H 2.884184 3.862426 2.761076 3.027684 0.000000 11 H 3.489320 4.265872 3.862426 2.528272 1.771988 12 H 3.983665 5.001892 4.249185 4.449386 2.469124 13 H 3.382412 4.169822 4.079712 3.625270 3.067840 14 H 2.821503 3.841285 2.663162 4.545007 2.663156 15 H 3.496605 4.345288 3.823310 5.079136 3.823306 16 H 2.167816 2.492656 3.067840 3.625274 4.079712 17 H 2.173171 2.557784 2.469123 4.449388 4.249180 11 12 13 14 15 11 H 0.000000 12 H 2.557783 0.000000 13 H 2.492658 1.759516 0.000000 14 H 3.841283 2.496721 3.069558 0.000000 15 H 4.345289 2.511541 2.483924 1.761157 0.000000 16 H 4.169828 3.800173 2.619418 3.069558 2.483922 17 H 5.001893 4.331277 3.800173 2.496721 2.511542 16 17 16 H 0.000000 17 H 1.759516 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015483 -1.266399 -0.283541 2 6 0 1.791254 0.000001 0.105369 3 6 0 1.015481 1.266399 -0.283543 4 6 0 -0.392527 1.286793 0.349343 5 6 0 -1.160186 0.000000 0.067900 6 6 0 -0.392525 -1.286794 0.349342 7 1 0 -0.990596 -2.132936 -0.001536 8 1 0 -0.290060 -1.380539 1.441754 9 8 0 -2.302550 -0.000001 -0.350133 10 1 0 -0.290058 1.380536 1.441756 11 1 0 -0.990598 2.132936 -0.001532 12 1 0 1.566913 2.165639 0.016328 13 1 0 0.918032 1.309708 -1.377312 14 1 0 1.973420 0.000003 1.190375 15 1 0 2.776514 0.000002 -0.377016 16 1 0 0.918037 -1.309710 -1.377310 17 1 0 1.566916 -2.165637 0.016333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1865351 2.4717317 1.7304286 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13199 -10.26821 -10.19450 -10.19450 -10.19132 Alpha occ. eigenvalues -- -10.19050 -10.19049 -1.03073 -0.83075 -0.75452 Alpha occ. eigenvalues -- -0.72508 -0.62711 -0.59175 -0.52965 -0.47516 Alpha occ. eigenvalues -- -0.45852 -0.44739 -0.43566 -0.41522 -0.40071 Alpha occ. eigenvalues -- -0.39058 -0.35783 -0.35741 -0.33194 -0.32858 Alpha occ. eigenvalues -- -0.32401 -0.23440 Alpha virt. eigenvalues -- -0.01197 0.08738 0.10845 0.12533 0.14101 Alpha virt. eigenvalues -- 0.15562 0.15803 0.16536 0.16570 0.17366 Alpha virt. eigenvalues -- 0.18254 0.20851 0.22720 0.23160 0.26149 Alpha virt. eigenvalues -- 0.26752 0.32000 0.35158 0.51051 0.51792 Alpha virt. eigenvalues -- 0.53100 0.54301 0.55719 0.58709 0.59565 Alpha virt. eigenvalues -- 0.63045 0.64205 0.65641 0.69480 0.71051 Alpha virt. eigenvalues -- 0.73872 0.75153 0.76153 0.81489 0.82024 Alpha virt. eigenvalues -- 0.84940 0.85781 0.87405 0.88316 0.88559 Alpha virt. eigenvalues -- 0.92652 0.93305 0.94102 0.94458 0.96086 Alpha virt. eigenvalues -- 0.98972 1.04689 1.09475 1.10634 1.16996 Alpha virt. eigenvalues -- 1.19389 1.35742 1.37148 1.39397 1.49105 Alpha virt. eigenvalues -- 1.50658 1.55281 1.64941 1.68437 1.69981 Alpha virt. eigenvalues -- 1.75272 1.77983 1.81262 1.81820 1.83912 Alpha virt. eigenvalues -- 1.88015 1.93465 1.93545 1.96076 1.99377 Alpha virt. eigenvalues -- 2.02525 2.04360 2.06631 2.14145 2.15380 Alpha virt. eigenvalues -- 2.25206 2.30408 2.31276 2.35576 2.37367 Alpha virt. eigenvalues -- 2.38637 2.43765 2.48008 2.57872 2.60770 Alpha virt. eigenvalues -- 2.62663 2.68335 2.72073 2.75763 2.97989 Alpha virt. eigenvalues -- 3.01176 3.99165 4.11205 4.25142 4.25208 Alpha virt. eigenvalues -- 4.51194 4.54088 4.58178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022188 0.378961 -0.046814 -0.003052 -0.022263 0.332996 2 C 0.378961 5.002167 0.378960 -0.043830 -0.014836 -0.043830 3 C -0.046814 0.378960 5.022189 0.332996 -0.022263 -0.003052 4 C -0.003052 -0.043830 0.332996 5.316804 0.326976 -0.140487 5 C -0.022263 -0.014836 -0.022263 0.326976 4.465999 0.326976 6 C 0.332996 -0.043830 -0.003052 -0.140487 0.326976 5.316804 7 H -0.025653 0.004029 -0.000149 0.006633 -0.023676 0.344550 8 H -0.036247 -0.003092 -0.001496 0.003552 -0.028483 0.347184 9 O 0.001365 0.000081 0.001365 -0.079021 0.592808 -0.079022 10 H -0.001496 -0.003092 -0.036248 0.347184 -0.028483 0.003552 11 H -0.000149 0.004029 -0.025653 0.344550 -0.023675 0.006633 12 H 0.004933 -0.030506 0.368435 -0.028357 0.002981 -0.000252 13 H -0.005504 -0.039854 0.376553 -0.042952 -0.002754 0.000376 14 H -0.042867 0.374222 -0.042867 -0.003313 -0.001556 -0.003313 15 H -0.031483 0.368882 -0.031483 0.004509 0.000328 0.004509 16 H 0.376553 -0.039854 -0.005504 0.000376 -0.002754 -0.042952 17 H 0.368434 -0.030506 0.004933 -0.000252 0.002981 -0.028357 7 8 9 10 11 12 1 C -0.025653 -0.036247 0.001365 -0.001496 -0.000149 0.004933 2 C 0.004029 -0.003092 0.000081 -0.003092 0.004029 -0.030506 3 C -0.000149 -0.001496 0.001365 -0.036248 -0.025653 0.368435 4 C 0.006633 0.003552 -0.079021 0.347184 0.344550 -0.028357 5 C -0.023676 -0.028483 0.592808 -0.028483 -0.023675 0.002981 6 C 0.344550 0.347184 -0.079022 0.003552 0.006633 -0.000252 7 H 0.559080 -0.026579 0.004895 -0.000139 -0.000178 0.000015 8 H -0.026579 0.586019 0.001276 0.001230 -0.000139 -0.000012 9 O 0.004895 0.001276 7.995054 0.001276 0.004895 -0.000068 10 H -0.000139 0.001230 0.001276 0.586019 -0.026579 -0.006457 11 H -0.000178 -0.000139 0.004895 -0.026579 0.559080 -0.002354 12 H 0.000015 -0.000012 -0.000068 -0.006457 -0.002354 0.592022 13 H -0.000043 0.000106 0.000411 0.005762 -0.003288 -0.036764 14 H -0.000026 0.004764 -0.000008 0.004764 -0.000026 -0.004029 15 H -0.000141 -0.000038 0.000001 -0.000038 -0.000141 -0.002335 16 H -0.003288 0.005762 0.000411 0.000106 -0.000043 -0.000010 17 H -0.002354 -0.006457 -0.000068 -0.000012 0.000015 -0.000181 13 14 15 16 17 1 C -0.005504 -0.042867 -0.031483 0.376553 0.368434 2 C -0.039854 0.374222 0.368882 -0.039854 -0.030506 3 C 0.376553 -0.042867 -0.031483 -0.005504 0.004933 4 C -0.042952 -0.003313 0.004509 0.000376 -0.000252 5 C -0.002754 -0.001556 0.000328 -0.002754 0.002981 6 C 0.000376 -0.003313 0.004509 -0.042952 -0.028357 7 H -0.000043 -0.000026 -0.000141 -0.003288 -0.002354 8 H 0.000106 0.004764 -0.000038 0.005762 -0.006457 9 O 0.000411 -0.000008 0.000001 0.000411 -0.000068 10 H 0.005762 0.004764 -0.000038 0.000106 -0.000012 11 H -0.003288 -0.000026 -0.000141 -0.000043 0.000015 12 H -0.036764 -0.004029 -0.002335 -0.000010 -0.000181 13 H 0.596344 0.005837 -0.003990 0.004909 -0.000010 14 H 0.005837 0.609835 -0.035800 0.005837 -0.004029 15 H -0.003990 -0.035800 0.592745 -0.003990 -0.002335 16 H 0.004909 0.005837 -0.003990 0.596344 -0.036764 17 H -0.000010 -0.004029 -0.002335 -0.036764 0.592022 Mulliken charges: 1 1 C -0.269902 2 C -0.261931 3 C -0.269902 4 C -0.342316 5 C 0.451695 6 C -0.342316 7 H 0.163024 8 H 0.152650 9 O -0.445652 10 H 0.152650 11 H 0.163024 12 H 0.142938 13 H 0.144862 14 H 0.132575 15 H 0.140802 16 H 0.144862 17 H 0.142938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017898 2 C 0.011445 3 C 0.017898 4 C -0.026642 5 C 0.451695 6 C -0.026642 9 O -0.445652 Electronic spatial extent (au): = 750.2652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9421 Y= 0.0000 Z= 0.8901 Tot= 3.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9903 YY= -41.3247 ZZ= -41.9282 XY= 0.0000 XZ= -1.9515 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2425 YY= 3.4230 ZZ= 2.8195 XY= 0.0000 XZ= -1.9515 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7707 YYY= 0.0000 ZZZ= -0.4306 XYY= -3.3072 XXY= 0.0000 XXZ= 3.5107 XZZ= -2.5698 YZZ= 0.0000 YYZ= -0.0981 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.7802 YYYY= -348.5316 ZZZZ= -96.6891 XXXY= 0.0000 XXXZ= -9.2897 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.4297 ZZZY= 0.0000 XXYY= -142.6073 XXZZ= -103.4610 YYZZ= -76.4833 XXYZ= 0.0000 YYXZ= 2.5445 ZZXY= 0.0000 N-N= 3.084820303995D+02 E-N=-1.336752029294D+03 KE= 3.069313824744D+02 B after Tr= 0.001567 -0.000376 -0.001073 Rot= 0.999997 -0.001475 -0.000004 -0.002144 Ang= -0.30 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 O,5,B8,4,A7,3,D6,0 H,4,B9,3,A8,2,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,1,D9,0 H,3,B12,2,A11,1,D10,0 H,2,B13,1,A12,6,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.53520071 B2=1.53520079 B3=1.54384084 B4=1.52458093 B5=1.52458151 B6=1.0939657 B7=1.10120526 B8=1.21644942 B9=1.10120522 B10=1.09396569 B11=1.0966459 B12=1.09895534 B13=1.10019184 B14=1.09701046 B15=1.09895531 B16=1.09664593 A1=111.15830271 A2=111.58677246 A3=111.86328581 A4=115.13646449 A5=108.56268198 A6=107.56768373 A7=122.43178278 A8=108.84017526 A9=112.16858956 A10=110.67401518 A11=109.23546485 A12=109.48146464 A13=110.02630031 A14=109.23544743 A15=110.67401394 D1=56.47748375 D2=-51.93736366 D3=48.84932175 D4=-173.15678951 D5=70.62397237 D6=-131.1917632 D7=66.78382617 D8=-174.20579839 D9=178.83047207 D10=-64.19162026 D11=64.60315117 D12=-178.61188152 D13=64.19175206 D14=-178.83035458 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C6H10O1\AVANAARTSEN\22-Jan-2 019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Cyclohexanone\\0, 1\C,-0.0125923733,0.0041815805,0.0062081016\C,-0.0083608984,-0.0084024 617,1.5413514025\C,1.4247684859,0.0040416986,2.0916483896\C,2.22492772 64,1.2147570829,1.5650005181\C,2.1624065751,1.3189683047,0.0452708883\ C,0.7644216318,1.2148966669,-0.5540253326\H,0.8544095065,1.1792864102, -1.6437019147\H,0.2217274607,2.1370712748,-0.2937753435\O,3.1557695226 ,1.4746384536,-0.6393794291\H,1.7886306075,2.1369195649,1.9796257911\H ,3.2752835971,1.1790566072,1.8687091752\H,1.4183511536,0.0158851262,3. 1882115618\H,1.9356888424,-0.9216465643,1.7920412167\H,-0.5532780808,0 .8704518615,1.9169874384\H,-0.5451776234,-0.8906770148,1.9112856843\H, 0.4491699991,-0.9215030395,-0.3647181175\H,-1.0396445366,0.0161264391, -0.3780489328\\Version=EM64L-G09RevD.01\State=1-A\HF=-309.8912545\RMSD =2.557e-09\RMSF=4.181e-06\Dipole=-0.978666,-0.2228631,0.6745164\Quadru pole=-2.1610083,1.8514559,0.3095524,-1.5825847,3.2434003,1.0907265\PG= C01 [X(C6H10O1)]\\@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 4 minutes 40.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:40:45 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-13362/324167/Gau-4049.chk" ------------- Cyclohexanone ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0095029211,0.0002294504,0.0040907295 C,0,-0.0052714462,-0.0123545918,1.5392340303 C,0,1.4278579381,0.0000895685,2.0895310174 C,0,2.2280171787,1.2108049527,1.562883146 C,0,2.1654960273,1.3150161746,0.0431535161 C,0,0.7675110841,1.2109445367,-0.5561427047 H,0,0.8574989588,1.17533428,-1.6458192868 H,0,0.2248169129,2.1331191446,-0.2958927157 O,0,3.1588589748,1.4706863235,-0.6414968012 H,0,1.7917200598,2.1329674348,1.9775084189 H,0,3.2783730493,1.175104477,1.866591803 H,0,1.4214406058,0.0119329961,3.1860941896 H,0,1.9387782947,-0.9255986945,1.7899238445 H,0,-0.5501886286,0.8664997314,1.9148700663 H,0,-0.5420881711,-0.8946291449,1.9091683121 H,0,0.4522594513,-0.9254551697,-0.3668354897 H,0,-1.0365550844,0.012174309,-0.380166305 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5438 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.099 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0966 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5352 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5438 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0966 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.099 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5246 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1012 calculate D2E/DX2 analytically ! ! R13 R(4,11) 1.094 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5246 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.2164 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.094 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.1012 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.5868 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.2354 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.674 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 109.0635 calculate D2E/DX2 analytically ! ! A5 A(6,1,17) 109.6131 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.5245 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.1583 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 109.4815 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 110.0263 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 109.4814 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 110.0263 calculate D2E/DX2 analytically ! ! A12 A(14,2,15) 106.5557 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.5868 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 110.674 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 109.2355 calculate D2E/DX2 analytically ! ! A16 A(4,3,12) 109.6131 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 109.0635 calculate D2E/DX2 analytically ! ! A18 A(12,3,13) 106.5245 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.8633 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 108.8402 calculate D2E/DX2 analytically ! ! A21 A(3,4,11) 112.1686 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 107.5677 calculate D2E/DX2 analytically ! ! A23 A(5,4,11) 108.5627 calculate D2E/DX2 analytically ! ! A24 A(10,4,11) 107.6501 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.1365 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 122.4318 calculate D2E/DX2 analytically ! ! A27 A(6,5,9) 122.4317 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.8634 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 112.1686 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 108.8402 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 108.5627 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 107.5677 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 107.6501 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -56.4773 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 64.6032 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -178.6119 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,3) 64.1918 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,14) -174.7278 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,15) -57.9428 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -178.8304 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,14) -57.7499 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,15) 59.0351 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 51.9371 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 174.2055 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -66.7841 calculate D2E/DX2 analytically ! ! D13 D(16,1,6,5) -68.8325 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,7) 53.4359 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,8) 172.4463 calculate D2E/DX2 analytically ! ! D16 D(17,1,6,5) 174.8973 calculate D2E/DX2 analytically ! ! D17 D(17,1,6,7) -62.8342 calculate D2E/DX2 analytically ! ! D18 D(17,1,6,8) 56.1761 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 56.4775 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) 178.8305 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) -64.1916 calculate D2E/DX2 analytically ! ! D22 D(14,2,3,4) -64.603 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,12) 57.75 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,13) 174.7279 calculate D2E/DX2 analytically ! ! D25 D(15,2,3,4) 178.612 calculate D2E/DX2 analytically ! ! D26 D(15,2,3,12) -59.035 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,13) 57.9429 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -51.9374 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) 66.7838 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,11) -174.2058 calculate D2E/DX2 analytically ! ! D31 D(12,3,4,5) -174.8976 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,10) -56.1764 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) 62.834 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,5) 68.8322 calculate D2E/DX2 analytically ! ! D35 D(13,3,4,10) -172.4466 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,11) -53.4362 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 48.8493 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -131.1918 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,6) -70.6238 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,9) 109.3351 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 173.1569 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,9) -6.8842 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,1) -48.8492 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) -173.1568 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,8) 70.624 calculate D2E/DX2 analytically ! ! D46 D(9,5,6,1) 131.1919 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,7) 6.8843 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,8) -109.3349 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 -0.009503 0.000229 0.004091 2 6 0 -0.005271 -0.012355 1.539234 3 6 0 1.427858 0.000090 2.089531 4 6 0 2.228017 1.210805 1.562883 5 6 0 2.165496 1.315016 0.043154 6 6 0 0.767511 1.210945 -0.556143 7 1 0 0.857499 1.175334 -1.645819 8 1 0 0.224817 2.133119 -0.295893 9 8 0 3.158859 1.470686 -0.641497 10 1 0 1.791720 2.132967 1.977508 11 1 0 3.278373 1.175104 1.866592 12 1 0 1.421441 0.011933 3.186094 13 1 0 1.938778 -0.925599 1.789924 14 1 0 -0.550189 0.866500 1.914870 15 1 0 -0.542088 -0.894629 1.909168 16 1 0 0.452259 -0.925455 -0.366835 17 1 0 -1.036555 0.012174 -0.380166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535201 0.000000 3 C 2.532798 1.535201 0.000000 4 C 2.983592 2.546420 1.543841 0.000000 5 C 2.541812 2.951678 2.541811 1.524581 0.000000 6 C 1.543840 2.546420 2.983591 2.573587 1.524582 7 H 2.203354 3.507070 3.957190 3.489319 2.140793 8 H 2.166590 2.832612 3.418679 2.884185 2.133185 9 O 3.552118 4.119068 3.552117 2.406927 1.216449 10 H 3.418677 2.832608 2.166590 1.101205 2.133186 11 H 3.957192 3.507070 2.203354 1.093966 2.140794 12 H 3.488966 2.179047 1.096646 2.173171 3.482775 13 H 2.800385 2.162450 1.098955 2.167816 2.850081 14 H 2.166528 1.100192 2.166527 2.821501 3.328578 15 H 2.171115 1.097010 2.171115 3.496605 3.961762 16 H 1.098955 2.162450 2.800386 3.382416 2.850085 17 H 1.096646 2.179047 3.488966 3.983665 3.482776 6 7 8 9 10 6 C 0.000000 7 H 1.093966 0.000000 8 H 1.101205 1.771988 0.000000 9 O 2.406927 2.528271 3.027683 0.000000 10 H 2.884184 3.862426 2.761076 3.027684 0.000000 11 H 3.489320 4.265872 3.862426 2.528272 1.771988 12 H 3.983665 5.001892 4.249185 4.449386 2.469124 13 H 3.382412 4.169822 4.079712 3.625270 3.067840 14 H 2.821503 3.841285 2.663162 4.545007 2.663156 15 H 3.496605 4.345288 3.823310 5.079136 3.823306 16 H 2.167816 2.492656 3.067840 3.625274 4.079712 17 H 2.173171 2.557784 2.469123 4.449388 4.249180 11 12 13 14 15 11 H 0.000000 12 H 2.557783 0.000000 13 H 2.492658 1.759516 0.000000 14 H 3.841283 2.496721 3.069558 0.000000 15 H 4.345289 2.511541 2.483924 1.761157 0.000000 16 H 4.169828 3.800173 2.619418 3.069558 2.483922 17 H 5.001893 4.331277 3.800173 2.496721 2.511542 16 17 16 H 0.000000 17 H 1.759516 0.000000 Stoichiometry C6H10O Framework group C1[X(C6H10O)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.015483 -1.266399 -0.283541 2 6 0 1.791254 0.000001 0.105369 3 6 0 1.015481 1.266399 -0.283543 4 6 0 -0.392527 1.286793 0.349343 5 6 0 -1.160186 0.000000 0.067900 6 6 0 -0.392525 -1.286794 0.349342 7 1 0 -0.990596 -2.132936 -0.001536 8 1 0 -0.290060 -1.380539 1.441754 9 8 0 -2.302550 -0.000001 -0.350133 10 1 0 -0.290058 1.380536 1.441756 11 1 0 -0.990598 2.132936 -0.001532 12 1 0 1.566913 2.165639 0.016328 13 1 0 0.918032 1.309708 -1.377312 14 1 0 1.973420 0.000003 1.190375 15 1 0 2.776514 0.000002 -0.377016 16 1 0 0.918037 -1.309710 -1.377310 17 1 0 1.566916 -2.165637 0.016333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1865351 2.4717317 1.7304286 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 308.4820303995 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 3.67D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/324167/Gau-4049.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32079007. 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) = -309.891254504 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 125 NOA= 27 NOB= 27 NVA= 98 NVB= 98 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=32017032. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.90D-15 1.85D-09 XBig12= 4.92D+01 3.45D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.90D-15 1.85D-09 XBig12= 9.89D+00 9.50D-01. 51 vectors produced by pass 2 Test12= 4.90D-15 1.85D-09 XBig12= 8.04D-02 5.27D-02. 51 vectors produced by pass 3 Test12= 4.90D-15 1.85D-09 XBig12= 2.17D-04 1.94D-03. 51 vectors produced by pass 4 Test12= 4.90D-15 1.85D-09 XBig12= 1.99D-07 5.47D-05. 23 vectors produced by pass 5 Test12= 4.90D-15 1.85D-09 XBig12= 9.47D-11 1.68D-06. 3 vectors produced by pass 6 Test12= 4.90D-15 1.85D-09 XBig12= 4.76D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 281 with 54 vectors. Isotropic polarizability for W= 0.000000 61.82 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13199 -10.26821 -10.19450 -10.19450 -10.19132 Alpha occ. eigenvalues -- -10.19050 -10.19049 -1.03073 -0.83075 -0.75452 Alpha occ. eigenvalues -- -0.72508 -0.62711 -0.59175 -0.52965 -0.47516 Alpha occ. eigenvalues -- -0.45852 -0.44739 -0.43566 -0.41522 -0.40071 Alpha occ. eigenvalues -- -0.39058 -0.35783 -0.35741 -0.33194 -0.32858 Alpha occ. eigenvalues -- -0.32401 -0.23440 Alpha virt. eigenvalues -- -0.01197 0.08738 0.10845 0.12533 0.14101 Alpha virt. eigenvalues -- 0.15562 0.15803 0.16536 0.16570 0.17366 Alpha virt. eigenvalues -- 0.18254 0.20851 0.22720 0.23160 0.26149 Alpha virt. eigenvalues -- 0.26752 0.32000 0.35158 0.51051 0.51792 Alpha virt. eigenvalues -- 0.53100 0.54301 0.55719 0.58709 0.59565 Alpha virt. eigenvalues -- 0.63045 0.64205 0.65641 0.69480 0.71051 Alpha virt. eigenvalues -- 0.73872 0.75153 0.76153 0.81489 0.82024 Alpha virt. eigenvalues -- 0.84940 0.85781 0.87405 0.88316 0.88559 Alpha virt. eigenvalues -- 0.92652 0.93305 0.94102 0.94458 0.96086 Alpha virt. eigenvalues -- 0.98972 1.04689 1.09475 1.10634 1.16996 Alpha virt. eigenvalues -- 1.19389 1.35742 1.37148 1.39397 1.49105 Alpha virt. eigenvalues -- 1.50658 1.55281 1.64941 1.68437 1.69981 Alpha virt. eigenvalues -- 1.75272 1.77983 1.81262 1.81820 1.83912 Alpha virt. eigenvalues -- 1.88015 1.93465 1.93545 1.96076 1.99377 Alpha virt. eigenvalues -- 2.02525 2.04360 2.06631 2.14145 2.15380 Alpha virt. eigenvalues -- 2.25206 2.30408 2.31276 2.35576 2.37367 Alpha virt. eigenvalues -- 2.38637 2.43765 2.48008 2.57872 2.60770 Alpha virt. eigenvalues -- 2.62663 2.68335 2.72073 2.75763 2.97989 Alpha virt. eigenvalues -- 3.01176 3.99165 4.11205 4.25142 4.25208 Alpha virt. eigenvalues -- 4.51194 4.54088 4.58178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022189 0.378961 -0.046814 -0.003052 -0.022263 0.332996 2 C 0.378961 5.002167 0.378960 -0.043830 -0.014836 -0.043830 3 C -0.046814 0.378960 5.022189 0.332996 -0.022263 -0.003052 4 C -0.003052 -0.043830 0.332996 5.316804 0.326976 -0.140487 5 C -0.022263 -0.014836 -0.022263 0.326976 4.465999 0.326976 6 C 0.332996 -0.043830 -0.003052 -0.140487 0.326976 5.316804 7 H -0.025653 0.004029 -0.000149 0.006633 -0.023676 0.344550 8 H -0.036247 -0.003092 -0.001496 0.003552 -0.028483 0.347184 9 O 0.001365 0.000081 0.001365 -0.079021 0.592808 -0.079022 10 H -0.001496 -0.003092 -0.036248 0.347184 -0.028483 0.003552 11 H -0.000149 0.004029 -0.025653 0.344550 -0.023675 0.006633 12 H 0.004933 -0.030506 0.368435 -0.028357 0.002981 -0.000252 13 H -0.005504 -0.039854 0.376553 -0.042952 -0.002754 0.000376 14 H -0.042867 0.374222 -0.042867 -0.003313 -0.001556 -0.003313 15 H -0.031483 0.368882 -0.031483 0.004509 0.000328 0.004509 16 H 0.376553 -0.039854 -0.005504 0.000376 -0.002754 -0.042952 17 H 0.368434 -0.030506 0.004933 -0.000252 0.002981 -0.028357 7 8 9 10 11 12 1 C -0.025653 -0.036247 0.001365 -0.001496 -0.000149 0.004933 2 C 0.004029 -0.003092 0.000081 -0.003092 0.004029 -0.030506 3 C -0.000149 -0.001496 0.001365 -0.036248 -0.025653 0.368435 4 C 0.006633 0.003552 -0.079021 0.347184 0.344550 -0.028357 5 C -0.023676 -0.028483 0.592808 -0.028483 -0.023675 0.002981 6 C 0.344550 0.347184 -0.079022 0.003552 0.006633 -0.000252 7 H 0.559080 -0.026579 0.004895 -0.000139 -0.000178 0.000015 8 H -0.026579 0.586019 0.001276 0.001230 -0.000139 -0.000012 9 O 0.004895 0.001276 7.995054 0.001276 0.004895 -0.000068 10 H -0.000139 0.001230 0.001276 0.586019 -0.026579 -0.006457 11 H -0.000178 -0.000139 0.004895 -0.026579 0.559080 -0.002354 12 H 0.000015 -0.000012 -0.000068 -0.006457 -0.002354 0.592022 13 H -0.000043 0.000106 0.000411 0.005762 -0.003288 -0.036764 14 H -0.000026 0.004764 -0.000008 0.004764 -0.000026 -0.004029 15 H -0.000141 -0.000038 0.000001 -0.000038 -0.000141 -0.002335 16 H -0.003288 0.005762 0.000411 0.000106 -0.000043 -0.000010 17 H -0.002354 -0.006457 -0.000068 -0.000012 0.000015 -0.000181 13 14 15 16 17 1 C -0.005504 -0.042867 -0.031483 0.376553 0.368434 2 C -0.039854 0.374222 0.368882 -0.039854 -0.030506 3 C 0.376553 -0.042867 -0.031483 -0.005504 0.004933 4 C -0.042952 -0.003313 0.004509 0.000376 -0.000252 5 C -0.002754 -0.001556 0.000328 -0.002754 0.002981 6 C 0.000376 -0.003313 0.004509 -0.042952 -0.028357 7 H -0.000043 -0.000026 -0.000141 -0.003288 -0.002354 8 H 0.000106 0.004764 -0.000038 0.005762 -0.006457 9 O 0.000411 -0.000008 0.000001 0.000411 -0.000068 10 H 0.005762 0.004764 -0.000038 0.000106 -0.000012 11 H -0.003288 -0.000026 -0.000141 -0.000043 0.000015 12 H -0.036764 -0.004029 -0.002335 -0.000010 -0.000181 13 H 0.596344 0.005837 -0.003990 0.004909 -0.000010 14 H 0.005837 0.609835 -0.035800 0.005837 -0.004029 15 H -0.003990 -0.035800 0.592745 -0.003990 -0.002335 16 H 0.004909 0.005837 -0.003990 0.596344 -0.036764 17 H -0.000010 -0.004029 -0.002335 -0.036764 0.592022 Mulliken charges: 1 1 C -0.269902 2 C -0.261931 3 C -0.269902 4 C -0.342315 5 C 0.451695 6 C -0.342316 7 H 0.163024 8 H 0.152650 9 O -0.445652 10 H 0.152650 11 H 0.163024 12 H 0.142938 13 H 0.144862 14 H 0.132575 15 H 0.140802 16 H 0.144862 17 H 0.142938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017898 2 C 0.011445 3 C 0.017898 4 C -0.026642 5 C 0.451695 6 C -0.026642 9 O -0.445652 APT charges: 1 1 C 0.146092 2 C 0.105526 3 C 0.146091 4 C -0.054879 5 C 0.723968 6 C -0.054879 7 H -0.024846 8 H -0.013899 9 O -0.640514 10 H -0.013899 11 H -0.024846 12 H -0.052748 13 H -0.043985 14 H -0.050329 15 H -0.050120 16 H -0.043985 17 H -0.052748 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.049358 2 C 0.005077 3 C 0.049358 4 C -0.093624 5 C 0.723968 6 C -0.093624 9 O -0.640514 Electronic spatial extent (au): = 750.2652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9421 Y= 0.0000 Z= 0.8901 Tot= 3.0738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.9902 YY= -41.3247 ZZ= -41.9282 XY= 0.0000 XZ= -1.9515 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2425 YY= 3.4230 ZZ= 2.8195 XY= 0.0000 XZ= -1.9515 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7707 YYY= 0.0000 ZZZ= -0.4306 XYY= -3.3072 XXY= 0.0000 XXZ= 3.5107 XZZ= -2.5698 YZZ= 0.0000 YYZ= -0.0981 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -566.7801 YYYY= -348.5316 ZZZZ= -96.6891 XXXY= 0.0000 XXXZ= -9.2897 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.4297 ZZZY= 0.0000 XXYY= -142.6073 XXZZ= -103.4610 YYZZ= -76.4833 XXYZ= 0.0000 YYXZ= 2.5445 ZZXY= 0.0000 N-N= 3.084820303995D+02 E-N=-1.336752032592D+03 KE= 3.069313834144D+02 Exact polarizability: 68.895 0.000 63.485 2.186 0.000 53.088 Approx polarizability: 97.947 0.000 82.055 7.727 0.000 81.547 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -32.7800 -8.2557 -0.0010 -0.0006 0.0004 3.9166 Low frequencies --- 94.6222 182.1241 306.9402 Diagonal vibrational polarizability: 2.8257522 4.4116054 8.1853272 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 -- 94.5809 182.1179 306.9381 Red. masses -- 3.7855 1.9526 1.8590 Frc consts -- 0.0200 0.0382 0.1032 IR Inten -- 2.6134 0.8738 0.1988 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 0.00 0.08 -0.03 0.12 0.04 -0.05 0.10 2 6 0.02 0.00 0.16 0.00 0.06 0.00 0.09 0.00 -0.14 3 6 0.08 -0.01 0.00 -0.08 -0.03 -0.12 0.04 0.05 0.10 4 6 0.00 0.02 -0.20 0.03 -0.04 0.11 -0.02 -0.03 -0.02 5 6 -0.02 0.00 -0.07 0.00 0.01 0.00 -0.04 0.00 -0.08 6 6 0.00 -0.02 -0.20 -0.03 -0.04 -0.11 -0.02 0.03 -0.02 7 1 0.03 0.02 -0.36 0.01 0.02 -0.31 0.02 -0.01 0.00 8 1 -0.15 -0.16 -0.20 -0.22 -0.19 -0.11 -0.13 0.10 0.00 9 8 -0.14 0.00 0.27 0.00 0.08 0.00 -0.08 0.00 0.02 10 1 -0.15 0.16 -0.20 0.22 -0.19 0.11 -0.13 -0.10 0.00 11 1 0.03 -0.02 -0.36 -0.01 0.02 0.31 0.02 0.01 0.00 12 1 0.04 0.00 0.04 -0.08 0.04 -0.34 0.02 -0.01 0.34 13 1 0.25 -0.06 -0.02 -0.25 -0.21 -0.11 0.11 0.31 0.11 14 1 -0.19 0.00 0.20 0.00 0.20 0.00 0.43 0.00 -0.19 15 1 0.11 0.00 0.35 0.00 0.05 0.00 -0.05 0.00 -0.43 16 1 0.25 0.06 -0.02 0.25 -0.21 0.11 0.11 -0.31 0.11 17 1 0.04 0.00 0.04 0.08 0.04 0.34 0.02 0.01 0.34 4 5 6 A A A Frequencies -- 403.9902 413.7253 477.0691 Red. masses -- 2.5057 3.2989 1.6364 Frc consts -- 0.2409 0.3327 0.2194 IR Inten -- 1.2407 2.4471 0.2849 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 -0.03 -0.13 0.14 0.07 0.00 0.09 0.03 2 6 0.13 0.00 0.07 0.00 0.12 0.00 0.14 0.00 0.01 3 6 0.03 -0.11 -0.03 0.13 0.14 -0.07 0.00 -0.09 0.03 4 6 0.03 -0.12 0.04 0.13 -0.16 -0.08 -0.04 0.02 -0.01 5 6 -0.11 0.00 -0.09 0.00 -0.13 0.00 -0.05 0.00 0.11 6 6 0.03 0.12 0.04 -0.13 -0.16 0.08 -0.04 -0.02 -0.01 7 1 0.14 -0.06 0.30 -0.01 -0.16 -0.13 0.01 0.06 -0.31 8 1 0.14 0.41 0.05 -0.25 -0.30 0.07 -0.16 -0.33 -0.02 9 8 -0.15 0.00 -0.02 0.00 0.04 0.00 0.01 0.00 -0.04 10 1 0.14 -0.41 0.05 0.25 -0.30 -0.07 -0.16 0.33 -0.02 11 1 0.14 0.06 0.30 0.01 -0.16 0.13 0.01 -0.06 -0.31 12 1 -0.07 0.00 -0.18 0.02 0.14 0.13 -0.05 0.01 -0.17 13 1 -0.03 -0.28 -0.03 0.24 0.27 -0.07 -0.08 -0.27 0.03 14 1 0.10 0.00 0.07 0.00 0.20 0.00 0.43 0.00 -0.05 15 1 0.14 0.00 0.07 0.00 -0.10 0.00 0.00 0.00 -0.28 16 1 -0.03 0.28 -0.03 -0.24 0.27 0.07 -0.08 0.27 0.03 17 1 -0.07 0.00 -0.18 -0.02 0.14 -0.13 -0.05 -0.01 -0.17 7 8 9 A A A Frequencies -- 489.6095 655.4672 752.0189 Red. masses -- 3.7693 3.0411 2.9039 Frc consts -- 0.5324 0.7698 0.9676 IR Inten -- 9.7779 1.4910 3.2411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.04 0.04 0.11 -0.04 -0.07 0.04 -0.10 0.01 2 6 0.00 -0.03 0.00 0.03 0.00 -0.04 0.00 0.00 0.04 3 6 0.10 0.04 -0.04 0.11 0.04 -0.07 0.04 0.10 0.01 4 6 0.10 0.13 0.08 0.02 0.05 0.03 0.03 0.22 0.06 5 6 0.00 0.11 0.00 -0.22 0.00 0.23 -0.04 0.00 -0.15 6 6 -0.10 0.13 -0.08 0.02 -0.05 0.03 0.03 -0.22 0.06 7 1 -0.19 0.30 -0.34 0.08 -0.07 -0.01 0.06 -0.29 0.15 8 1 -0.27 -0.12 -0.09 0.22 -0.24 -0.01 -0.04 -0.05 0.08 9 8 0.00 -0.33 0.00 -0.13 0.00 -0.12 -0.10 0.00 -0.01 10 1 0.27 -0.12 0.09 0.22 0.24 -0.01 -0.04 0.05 0.08 11 1 0.19 0.30 0.34 0.08 0.07 -0.01 0.06 0.29 0.15 12 1 0.18 0.00 -0.08 0.09 -0.04 0.20 0.23 0.11 -0.36 13 1 0.05 0.01 -0.04 0.21 0.27 -0.06 -0.14 -0.20 0.01 14 1 0.00 0.02 0.00 -0.33 0.00 0.02 0.22 0.00 0.00 15 1 0.00 -0.15 0.00 0.21 0.00 0.31 -0.09 0.00 -0.15 16 1 -0.05 0.01 0.04 0.21 -0.27 -0.06 -0.14 0.20 0.01 17 1 -0.18 0.00 0.08 0.09 0.04 0.20 0.23 -0.11 -0.36 10 11 12 A A A Frequencies -- 768.1738 844.0072 883.1302 Red. masses -- 1.5223 2.6986 1.3898 Frc consts -- 0.5292 1.1326 0.6386 IR Inten -- 4.3839 0.1345 3.3878 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.04 0.00 -0.16 -0.06 -0.02 -0.02 -0.02 2 6 0.00 -0.05 0.00 0.24 0.00 0.05 -0.03 0.00 0.11 3 6 -0.06 -0.04 -0.04 0.00 0.16 -0.06 -0.02 0.02 -0.02 4 6 -0.07 0.01 -0.08 -0.12 -0.03 0.01 -0.01 0.02 -0.07 5 6 0.00 0.08 0.00 0.03 0.00 0.02 -0.02 0.00 0.08 6 6 0.07 0.01 0.08 -0.12 0.03 0.01 -0.01 -0.02 -0.07 7 1 0.05 0.18 -0.29 -0.33 0.13 0.10 -0.13 -0.06 0.23 8 1 -0.18 -0.33 0.07 -0.09 0.08 0.01 0.33 0.11 -0.09 9 8 0.00 0.02 0.00 0.04 0.00 0.02 0.02 0.00 -0.01 10 1 0.18 -0.33 -0.07 -0.09 -0.08 0.01 0.33 -0.11 -0.09 11 1 -0.05 0.18 0.29 -0.33 -0.13 0.10 -0.13 0.06 0.23 12 1 -0.09 -0.14 0.31 -0.20 0.32 -0.15 -0.08 0.04 0.06 13 1 0.18 0.23 -0.04 -0.05 0.06 -0.06 0.27 -0.07 -0.04 14 1 0.00 0.05 0.00 -0.01 0.00 0.09 0.45 0.00 0.02 15 1 0.00 0.07 0.00 0.35 0.00 0.27 -0.25 0.00 -0.35 16 1 -0.18 0.23 0.04 -0.05 -0.06 -0.06 0.27 0.07 -0.04 17 1 0.09 -0.14 -0.31 -0.20 -0.32 -0.15 -0.08 -0.04 0.06 13 14 15 A A A Frequencies -- 902.5475 926.3387 1006.6671 Red. masses -- 2.2679 1.4086 2.6480 Frc consts -- 1.0885 0.7122 1.5810 IR Inten -- 3.0734 2.8573 0.7700 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.12 0.06 -0.06 0.04 0.05 0.15 -0.04 2 6 0.00 0.14 0.00 0.00 0.04 0.00 0.06 0.00 -0.06 3 6 -0.06 -0.06 0.12 -0.06 -0.06 -0.04 0.05 -0.15 -0.04 4 6 0.12 -0.03 -0.09 0.08 0.00 0.05 -0.16 0.11 0.03 5 6 0.00 0.07 0.00 0.00 0.00 0.00 0.05 0.00 -0.04 6 6 -0.12 -0.03 0.09 -0.08 0.00 -0.05 -0.16 -0.11 0.03 7 1 -0.36 0.16 0.04 -0.15 -0.06 0.20 -0.23 -0.15 0.24 8 1 -0.04 -0.19 0.07 -0.10 0.32 -0.02 -0.01 0.13 0.03 9 8 0.00 -0.03 0.00 0.00 -0.02 0.00 0.06 0.00 0.03 10 1 0.04 -0.19 -0.07 0.10 0.32 0.02 -0.01 -0.13 0.03 11 1 0.36 0.16 -0.04 0.15 -0.06 -0.20 -0.23 0.15 0.24 12 1 -0.19 0.09 -0.07 -0.03 -0.19 0.31 0.21 -0.32 0.18 13 1 -0.07 -0.25 0.11 0.00 0.32 -0.02 0.25 0.03 -0.05 14 1 0.00 -0.08 0.00 0.00 0.36 0.00 -0.13 0.00 -0.02 15 1 0.00 0.48 0.00 0.00 0.12 0.00 0.15 0.00 0.12 16 1 0.07 -0.25 -0.11 0.00 0.32 0.02 0.25 -0.03 -0.05 17 1 0.19 0.09 0.07 0.03 -0.19 -0.31 0.21 0.32 0.18 16 17 18 A A A Frequencies -- 1031.6793 1072.9111 1086.2254 Red. masses -- 1.9010 1.1379 1.8276 Frc consts -- 1.1921 0.7718 1.2705 IR Inten -- 2.6474 7.9673 0.4436 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.04 -0.02 -0.03 -0.01 0.01 -0.10 -0.09 -0.01 2 6 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.16 0.00 3 6 0.14 0.04 -0.02 0.03 -0.01 -0.01 0.10 -0.09 0.01 4 6 -0.05 -0.08 0.03 -0.02 -0.04 0.00 -0.07 0.01 0.02 5 6 -0.01 0.00 0.03 0.00 0.08 0.00 0.00 -0.02 0.00 6 6 -0.05 0.08 0.03 0.02 -0.04 0.00 0.07 0.01 -0.02 7 1 -0.26 0.27 -0.03 -0.20 0.08 0.08 0.11 -0.01 -0.06 8 1 -0.21 0.06 0.05 0.42 -0.23 -0.05 0.11 -0.08 -0.04 9 8 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.21 -0.06 0.05 -0.42 -0.23 0.05 -0.11 -0.08 0.04 11 1 -0.26 -0.27 -0.03 0.20 0.08 -0.08 -0.11 -0.01 0.06 12 1 0.37 -0.04 -0.21 0.03 -0.01 -0.01 0.33 -0.22 -0.01 13 1 0.07 -0.18 -0.02 -0.27 0.16 0.02 0.23 -0.14 -0.01 14 1 0.09 0.00 -0.04 0.00 0.37 0.00 0.00 0.37 0.00 15 1 -0.22 0.00 -0.17 0.00 -0.31 0.00 0.00 0.50 0.00 16 1 0.07 0.18 -0.02 0.27 0.16 -0.02 -0.23 -0.14 0.01 17 1 0.37 0.04 -0.21 -0.03 -0.01 0.01 -0.33 -0.22 0.01 19 20 21 A A A Frequencies -- 1143.3216 1147.5776 1248.7942 Red. masses -- 1.5947 2.1171 1.8100 Frc consts -- 1.2282 1.6427 1.6630 IR Inten -- 22.6534 0.4598 30.9348 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.02 -0.01 0.11 0.00 0.02 0.04 2 6 0.00 -0.07 0.00 0.00 0.00 -0.11 0.00 -0.05 0.00 3 6 -0.07 0.04 0.02 0.02 0.01 0.11 0.00 0.02 -0.04 4 6 0.07 0.05 -0.05 -0.02 0.02 -0.13 0.06 -0.06 0.01 5 6 0.00 -0.12 0.00 -0.04 0.00 0.15 0.00 0.23 0.00 6 6 -0.07 0.05 0.05 -0.02 -0.02 -0.13 -0.06 -0.06 -0.01 7 1 0.12 -0.02 -0.08 0.08 -0.21 0.18 0.36 -0.37 0.06 8 1 0.07 -0.16 0.02 -0.07 0.37 -0.08 0.20 -0.05 -0.03 9 8 0.00 0.01 0.00 0.05 0.00 -0.01 0.00 -0.04 0.00 10 1 -0.07 -0.16 -0.02 -0.07 -0.37 -0.08 -0.20 -0.05 0.03 11 1 -0.12 -0.02 0.08 0.08 0.21 0.18 -0.36 -0.37 -0.06 12 1 0.46 -0.24 -0.09 0.11 0.07 -0.21 0.05 -0.03 0.01 13 1 -0.30 0.13 0.04 -0.23 -0.18 0.12 0.04 0.02 -0.04 14 1 0.00 0.07 0.00 -0.27 0.00 -0.06 0.00 -0.27 0.00 15 1 0.00 0.27 0.00 0.13 0.00 0.16 0.00 0.46 0.00 16 1 0.30 0.13 -0.04 -0.23 0.18 0.12 -0.04 0.02 0.04 17 1 -0.46 -0.24 0.09 0.11 -0.07 -0.21 -0.05 -0.03 -0.01 22 23 24 A A A Frequencies -- 1261.9615 1284.5226 1301.4876 Red. masses -- 1.3104 1.3631 1.2441 Frc consts -- 1.2295 1.3251 1.2416 IR Inten -- 0.5161 0.1688 0.1731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.08 0.06 -0.01 0.02 -0.02 -0.03 -0.08 2 6 0.02 0.00 -0.08 -0.06 0.00 -0.07 0.00 0.01 0.00 3 6 -0.02 0.00 0.08 0.06 0.01 0.02 0.02 -0.03 0.08 4 6 0.02 0.00 -0.01 -0.07 -0.02 0.04 0.01 0.00 -0.04 5 6 0.02 0.00 -0.06 0.02 0.00 -0.03 0.00 0.06 0.00 6 6 0.02 0.00 -0.01 -0.07 0.02 0.04 -0.01 0.00 0.04 7 1 -0.34 0.23 0.04 0.28 -0.19 -0.05 0.33 -0.19 -0.08 8 1 0.43 -0.22 -0.07 0.08 -0.10 0.01 -0.28 0.08 0.07 9 8 -0.04 0.00 -0.01 0.02 0.00 0.02 0.00 -0.01 0.00 10 1 0.43 0.22 -0.07 0.08 0.10 0.01 0.28 0.08 -0.07 11 1 -0.34 -0.23 0.04 0.28 0.19 -0.05 -0.33 -0.19 0.08 12 1 0.03 0.01 -0.05 -0.35 0.27 -0.03 -0.04 0.04 -0.02 13 1 0.05 -0.19 0.07 0.30 -0.24 -0.02 -0.22 -0.04 0.10 14 1 -0.18 0.00 -0.05 -0.13 0.00 -0.07 0.00 0.52 0.00 15 1 0.11 0.00 0.11 -0.03 0.00 -0.01 0.00 -0.32 0.00 16 1 0.05 0.19 0.07 0.30 0.24 -0.02 0.22 -0.04 -0.10 17 1 0.03 -0.01 -0.05 -0.35 -0.27 -0.03 0.04 0.04 0.02 25 26 27 A A A Frequencies -- 1353.0152 1362.5812 1383.9585 Red. masses -- 1.5044 1.3316 1.4216 Frc consts -- 1.6226 1.4566 1.6043 IR Inten -- 10.9765 2.1369 8.1140 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.03 0.01 0.00 0.09 0.03 -0.02 2 6 0.00 0.03 0.00 0.01 0.00 -0.04 0.00 0.10 0.00 3 6 -0.04 -0.03 0.00 -0.03 -0.01 0.00 -0.09 0.03 0.02 4 6 0.09 0.09 0.01 0.09 0.05 0.01 -0.01 -0.05 0.00 5 6 0.00 -0.07 0.00 -0.02 0.00 0.03 0.00 0.07 0.00 6 6 -0.09 0.09 -0.01 0.09 -0.05 0.01 0.01 -0.05 0.00 7 1 0.23 -0.11 -0.07 -0.24 0.15 0.07 -0.06 -0.03 0.06 8 1 0.36 -0.19 -0.08 -0.39 0.17 0.08 -0.07 0.03 0.02 9 8 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 10 1 -0.36 -0.19 0.08 -0.39 -0.17 0.08 0.07 0.03 -0.02 11 1 -0.23 -0.11 0.07 -0.24 -0.15 0.07 0.06 -0.03 -0.06 12 1 -0.22 0.04 0.09 -0.21 0.08 0.04 0.38 -0.25 0.00 13 1 0.31 -0.13 -0.03 0.36 -0.16 -0.04 0.20 -0.17 -0.01 14 1 0.00 0.13 0.00 -0.14 0.00 -0.03 0.00 -0.17 0.00 15 1 0.00 -0.35 0.00 0.02 0.00 -0.01 0.00 -0.60 0.00 16 1 -0.31 -0.13 0.03 0.36 0.16 -0.04 -0.20 -0.17 0.01 17 1 0.22 0.04 -0.09 -0.21 -0.08 0.04 -0.38 -0.25 0.00 28 29 30 A A A Frequencies -- 1397.3891 1398.9659 1490.1014 Red. masses -- 1.4680 1.4784 1.0943 Frc consts -- 1.6890 1.7047 1.4316 IR Inten -- 7.6805 0.2263 5.7663 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.07 -0.01 -0.04 -0.07 0.02 0.00 0.00 -0.01 2 6 -0.06 0.00 0.02 0.00 0.16 0.00 0.00 -0.02 0.00 3 6 0.11 -0.07 -0.01 0.04 -0.07 -0.02 0.00 0.00 0.01 4 6 0.01 0.04 -0.01 0.00 0.04 -0.01 -0.02 0.04 0.04 5 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 -0.01 0.00 0.04 0.01 0.02 0.04 -0.04 7 1 -0.23 0.09 0.06 0.14 -0.06 0.00 -0.04 -0.15 0.48 8 1 0.03 0.04 0.00 -0.04 -0.07 0.01 -0.25 -0.41 -0.04 9 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.04 0.00 0.04 -0.07 -0.01 0.25 -0.41 0.04 11 1 -0.23 -0.09 0.06 -0.14 -0.06 0.00 0.04 -0.15 -0.48 12 1 -0.40 0.21 0.07 -0.03 -0.05 0.04 -0.01 0.03 -0.05 13 1 -0.39 0.19 0.05 -0.32 0.27 0.02 0.05 0.03 0.00 14 1 0.04 0.00 0.00 0.00 -0.70 0.00 0.00 0.06 0.00 15 1 -0.10 0.00 -0.06 0.00 -0.22 0.00 0.00 0.02 0.00 16 1 -0.39 -0.19 0.05 0.32 0.27 -0.02 -0.05 0.03 0.00 17 1 -0.40 -0.21 0.07 0.03 -0.05 -0.04 0.01 0.03 0.05 31 32 33 A A A Frequencies -- 1497.9681 1518.6436 1519.6149 Red. masses -- 1.0870 1.0838 1.0912 Frc consts -- 1.4370 1.4727 1.4847 IR Inten -- 6.9545 7.3092 3.7445 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 0.04 0.04 2 6 0.02 0.00 0.01 0.07 0.00 0.04 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.04 -0.04 4 6 0.01 -0.05 -0.03 -0.01 0.01 0.01 0.00 0.01 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.01 0.05 -0.03 -0.01 -0.01 0.01 0.00 0.01 0.00 7 1 -0.03 -0.14 0.46 0.01 0.03 -0.11 0.00 0.00 0.05 8 1 -0.21 -0.42 -0.04 0.07 0.09 0.01 -0.02 -0.05 0.00 9 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.21 0.42 -0.04 0.07 -0.09 0.01 0.02 -0.05 0.00 11 1 -0.03 0.14 0.46 0.01 -0.03 -0.11 0.00 0.00 -0.05 12 1 0.00 -0.01 0.03 0.03 0.05 -0.18 -0.04 -0.11 0.48 13 1 -0.04 -0.02 0.00 0.07 0.18 0.01 -0.27 -0.42 -0.01 14 1 -0.18 0.00 0.04 -0.62 0.00 0.14 0.00 -0.02 0.00 15 1 -0.08 0.00 -0.17 -0.26 0.00 -0.58 0.00 0.03 0.00 16 1 -0.04 0.02 0.00 0.07 -0.18 0.01 0.27 -0.42 0.01 17 1 0.00 0.01 0.03 0.03 -0.05 -0.18 0.04 -0.11 -0.48 34 35 36 A A A Frequencies -- 1535.3378 1818.2319 3017.3362 Red. masses -- 1.0951 10.9806 1.0694 Frc consts -- 1.5209 21.3882 5.7362 IR Inten -- 1.0293 184.0878 2.1077 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 2 6 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.05 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.01 0.00 -0.05 -0.01 -0.02 0.00 0.02 0.05 5 6 0.00 0.00 0.00 0.71 0.00 0.27 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.05 0.01 -0.02 0.00 0.02 -0.05 7 1 0.01 0.01 -0.08 0.20 -0.16 0.06 -0.09 -0.12 -0.07 8 1 0.03 0.07 0.01 -0.10 0.07 0.01 0.07 -0.06 0.66 9 8 0.00 0.00 0.00 -0.46 0.00 -0.17 0.00 0.00 0.00 10 1 0.03 -0.07 0.01 -0.10 -0.07 0.01 -0.07 -0.06 -0.66 11 1 0.01 -0.01 -0.08 0.20 0.16 0.06 0.09 -0.12 0.07 12 1 0.00 -0.11 0.44 0.01 -0.02 -0.03 0.00 0.01 0.00 13 1 -0.22 -0.41 -0.02 0.05 0.01 0.00 0.01 -0.01 0.14 14 1 -0.24 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.08 0.00 -0.22 0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.22 0.41 -0.02 0.05 -0.01 0.00 -0.01 -0.01 -0.14 17 1 0.00 0.11 0.44 0.01 0.02 -0.03 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 3024.0193 3024.8667 3037.7089 Red. masses -- 1.0686 1.0704 1.0628 Frc consts -- 5.7576 5.7705 5.7784 IR Inten -- 13.1024 17.3586 20.3538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 0.03 -0.03 0.00 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.02 0.04 4 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.05 0.00 0.00 -0.02 0.00 0.01 -0.01 7 1 -0.08 -0.12 -0.06 -0.03 -0.04 -0.02 -0.04 -0.06 -0.03 8 1 0.07 -0.05 0.61 0.02 -0.02 0.24 0.01 -0.01 0.10 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 0.05 0.61 0.02 0.02 0.24 -0.01 -0.01 -0.10 11 1 -0.08 0.12 -0.06 -0.03 0.04 -0.02 0.04 -0.06 0.03 12 1 0.01 0.00 0.00 -0.01 -0.02 0.00 0.17 0.27 0.11 13 1 -0.01 0.00 -0.07 -0.02 0.01 -0.26 -0.06 0.01 -0.61 14 1 -0.06 0.00 -0.38 0.13 0.00 0.80 0.00 0.00 0.00 15 1 -0.15 0.00 0.08 0.23 0.00 -0.13 0.00 -0.01 0.00 16 1 -0.01 0.00 -0.07 -0.02 -0.01 -0.26 0.06 0.01 0.61 17 1 0.01 0.00 0.00 -0.01 0.02 0.00 -0.17 0.27 -0.11 40 41 42 A A A Frequencies -- 3040.0768 3079.3868 3081.8025 Red. masses -- 1.0615 1.0930 1.1010 Frc consts -- 5.7801 6.1067 6.1608 IR Inten -- 42.5559 50.3371 38.8809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 0.01 -0.02 0.01 0.03 -0.04 0.04 2 6 -0.03 0.00 0.00 0.06 0.00 -0.05 0.00 0.00 0.00 3 6 0.01 0.03 -0.03 0.01 0.02 0.01 -0.03 -0.04 -0.04 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.07 -0.03 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 1 0.01 -0.01 0.13 0.00 0.00 -0.03 -0.01 0.01 -0.07 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.13 0.00 0.00 -0.03 0.01 0.01 0.07 11 1 -0.04 0.07 -0.03 -0.01 0.01 -0.01 -0.02 0.03 -0.01 12 1 -0.18 -0.30 -0.11 -0.16 -0.26 -0.09 0.31 0.51 0.17 13 1 0.05 -0.01 0.53 0.00 0.00 0.01 0.02 -0.02 0.31 14 1 0.02 0.00 0.14 0.05 0.00 0.25 0.00 0.00 0.00 15 1 0.28 0.00 -0.15 -0.76 0.00 0.38 0.00 0.00 0.00 16 1 0.05 0.01 0.53 0.00 0.00 0.01 -0.02 -0.02 -0.31 17 1 -0.18 0.30 -0.11 -0.16 0.26 -0.09 -0.31 0.51 -0.17 43 44 45 A A A Frequencies -- 3086.5838 3117.7012 3119.0145 Red. masses -- 1.1038 1.0939 1.0948 Frc consts -- 6.1960 6.2647 6.2748 IR Inten -- 54.9186 22.4038 17.7320 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 0.03 -0.04 0.03 -0.03 0.04 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 -0.04 -0.03 -0.03 -0.04 -0.03 7 1 -0.03 -0.05 -0.02 0.37 0.53 0.22 0.37 0.53 0.22 8 1 0.01 -0.01 0.08 0.01 -0.02 0.16 0.01 -0.02 0.17 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.08 -0.01 -0.02 -0.16 0.01 0.02 0.17 11 1 -0.03 0.05 -0.02 -0.37 0.53 -0.22 0.37 -0.53 0.22 12 1 0.26 0.42 0.14 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.03 -0.02 0.36 0.00 0.00 -0.05 0.00 0.00 0.07 14 1 0.05 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.02 15 1 -0.26 0.00 0.13 0.00 0.00 0.00 -0.02 0.00 0.01 16 1 0.03 0.02 0.36 0.00 0.00 0.05 0.00 0.00 0.07 17 1 0.26 -0.42 0.14 0.00 0.00 0.00 -0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 431.082303 730.152562 1042.944638 X 0.999937 0.000000 -0.011202 Y 0.000000 1.000000 0.000000 Z 0.011202 0.000000 0.999937 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20092 0.11862 0.08305 Rotational constants (GHZ): 4.18654 2.47173 1.73043 Zero-point vibrational energy 398291.7 (Joules/Mol) 95.19399 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.08 262.03 441.61 581.25 595.26 (Kelvin) 686.40 704.44 943.07 1081.99 1105.23 1214.34 1270.63 1298.56 1332.79 1448.37 1484.35 1543.68 1562.83 1644.98 1651.11 1796.73 1815.68 1848.14 1872.55 1946.68 1960.45 1991.21 2010.53 2012.80 2143.92 2155.24 2184.99 2186.38 2209.01 2616.03 4341.27 4350.88 4352.10 4370.58 4373.99 4430.55 4434.02 4440.90 4485.67 4487.56 Zero-point correction= 0.151701 (Hartree/Particle) Thermal correction to Energy= 0.158174 Thermal correction to Enthalpy= 0.159119 Thermal correction to Gibbs Free Energy= 0.121304 Sum of electronic and zero-point Energies= -309.739553 Sum of electronic and thermal Energies= -309.733080 Sum of electronic and thermal Enthalpies= -309.732136 Sum of electronic and thermal Free Energies= -309.769951 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.256 24.732 79.587 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 27.287 Vibrational 97.478 18.770 12.641 Vibration 1 0.603 1.953 3.563 Vibration 2 0.630 1.864 2.307 Vibration 3 0.697 1.661 1.379 Vibration 4 0.769 1.462 0.948 Vibration 5 0.777 1.440 0.914 Vibration 6 0.834 1.301 0.718 Vibration 7 0.845 1.273 0.685 Q Log10(Q) Ln(Q) Total Bot 0.160021D-55 -55.795822 -128.474629 Total V=0 0.958905D+14 13.981776 32.194228 Vib (Bot) 0.204378D-68 -68.689567 -158.163572 Vib (Bot) 1 0.217208D+01 0.336875 0.775684 Vib (Bot) 2 0.110205D+01 0.042202 0.097173 Vib (Bot) 3 0.617153D+00 -0.209607 -0.482639 Vib (Bot) 4 0.439898D+00 -0.356648 -0.821213 Vib (Bot) 5 0.426437D+00 -0.370145 -0.852290 Vib (Bot) 6 0.351451D+00 -0.454135 -1.045685 Vib (Bot) 7 0.338765D+00 -0.470102 -1.082449 Vib (V=0) 0.122470D+02 1.088031 2.505285 Vib (V=0) 1 0.272888D+01 0.435985 1.003892 Vib (V=0) 2 0.171017D+01 0.233040 0.536594 Vib (V=0) 3 0.129428D+01 0.112028 0.257953 Vib (V=0) 4 0.116597D+01 0.066686 0.153549 Vib (V=0) 5 0.115715D+01 0.063390 0.145962 Vib (V=0) 6 0.111116D+01 0.045777 0.105405 Vib (V=0) 7 0.110395D+01 0.042951 0.098899 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381751D+08 7.581780 17.457695 Rotational 0.205099D+06 5.311964 12.231249 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001338 0.000004944 -0.000000547 2 6 -0.000003011 0.000000255 0.000002150 3 6 0.000001021 0.000005043 -0.000001075 4 6 -0.000002513 -0.000006400 0.000006786 5 6 0.000015830 0.000001335 -0.000011144 6 6 -0.000006949 -0.000006131 -0.000000098 7 1 -0.000000462 -0.000001668 -0.000001805 8 1 0.000004211 0.000001443 -0.000001445 9 8 -0.000008661 -0.000005744 0.000006023 10 1 0.000002892 0.000001488 -0.000003459 11 1 0.000001540 -0.000001660 0.000001027 12 1 0.000000931 0.000002151 0.000000264 13 1 -0.000003082 -0.000001196 0.000001884 14 1 0.000001727 0.000001873 -0.000001218 15 1 -0.000002053 0.000003346 0.000001407 16 1 -0.000002855 -0.000001218 0.000002215 17 1 0.000000096 0.000002139 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015830 RMS 0.000004178 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012160 RMS 0.000001659 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 --- 0.00207 0.00321 0.00491 0.01344 0.01680 Eigenvalues --- 0.03119 0.03725 0.03817 0.04075 0.04122 Eigenvalues --- 0.04123 0.04838 0.04878 0.05784 0.05995 Eigenvalues --- 0.06559 0.07020 0.07215 0.07689 0.07991 Eigenvalues --- 0.08078 0.08243 0.10328 0.11063 0.16639 Eigenvalues --- 0.18895 0.20439 0.21836 0.23786 0.24237 Eigenvalues --- 0.25671 0.27156 0.28551 0.28578 0.32589 Eigenvalues --- 0.32662 0.32748 0.32781 0.32987 0.33613 Eigenvalues --- 0.33753 0.34003 0.34422 0.34540 0.86209 Angle between quadratic step and forces= 63.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90111 0.00000 0.00000 0.00000 0.00000 2.90111 R2 2.91744 0.00000 0.00000 -0.00002 -0.00002 2.91742 R3 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 R4 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 R5 2.90111 0.00000 0.00000 0.00000 0.00000 2.90111 R6 2.07906 0.00000 0.00000 -0.00001 -0.00001 2.07905 R7 2.07305 0.00000 0.00000 0.00000 0.00000 2.07305 R8 2.91744 0.00000 0.00000 -0.00002 -0.00002 2.91742 R9 2.07236 0.00000 0.00000 0.00000 0.00000 2.07236 R10 2.07672 0.00000 0.00000 0.00000 0.00000 2.07673 R11 2.88104 0.00001 0.00000 0.00003 0.00003 2.88107 R12 2.08098 0.00000 0.00000 0.00000 0.00000 2.08098 R13 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R14 2.88104 0.00000 0.00000 0.00002 0.00002 2.88107 R15 2.29876 -0.00001 0.00000 -0.00002 -0.00002 2.29874 R16 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R17 2.08098 0.00000 0.00000 0.00000 0.00000 2.08098 A1 1.94756 0.00000 0.00000 0.00001 0.00001 1.94757 A2 1.90652 0.00000 0.00000 -0.00001 -0.00001 1.90651 A3 1.93163 0.00000 0.00000 0.00001 0.00001 1.93164 A4 1.90352 0.00000 0.00000 0.00001 0.00001 1.90352 A5 1.91311 0.00000 0.00000 -0.00001 -0.00001 1.91310 A6 1.85920 0.00000 0.00000 -0.00001 -0.00001 1.85919 A7 1.94008 0.00000 0.00000 -0.00001 -0.00001 1.94007 A8 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A9 1.92032 0.00000 0.00000 0.00000 0.00000 1.92032 A10 1.91081 0.00000 0.00000 0.00000 0.00000 1.91081 A11 1.92032 0.00000 0.00000 0.00000 0.00000 1.92032 A12 1.85975 0.00000 0.00000 0.00001 0.00001 1.85975 A13 1.94756 0.00000 0.00000 0.00001 0.00001 1.94757 A14 1.93163 0.00000 0.00000 0.00001 0.00001 1.93164 A15 1.90652 0.00000 0.00000 -0.00001 -0.00001 1.90651 A16 1.91311 0.00000 0.00000 -0.00001 -0.00001 1.91310 A17 1.90352 0.00000 0.00000 0.00001 0.00001 1.90352 A18 1.85920 0.00000 0.00000 -0.00001 -0.00001 1.85919 A19 1.95238 0.00000 0.00000 0.00001 0.00001 1.95239 A20 1.89962 0.00000 0.00000 0.00002 0.00002 1.89964 A21 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A22 1.87741 0.00000 0.00000 -0.00004 -0.00004 1.87738 A23 1.89478 0.00000 0.00000 0.00001 0.00001 1.89479 A24 1.87885 0.00000 0.00000 -0.00001 -0.00001 1.87884 A25 2.00951 0.00000 0.00000 -0.00003 -0.00003 2.00948 A26 2.13684 0.00000 0.00000 0.00001 0.00001 2.13685 A27 2.13684 0.00000 0.00000 0.00001 0.00001 2.13685 A28 1.95238 0.00000 0.00000 0.00001 0.00001 1.95239 A29 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A30 1.89962 0.00000 0.00000 0.00002 0.00002 1.89964 A31 1.89478 0.00000 0.00000 0.00001 0.00001 1.89479 A32 1.87741 0.00000 0.00000 -0.00003 -0.00003 1.87738 A33 1.87885 0.00000 0.00000 -0.00001 -0.00001 1.87884 D1 -0.98572 0.00000 0.00000 0.00002 0.00002 -0.98569 D2 1.12754 0.00000 0.00000 0.00002 0.00002 1.12755 D3 -3.11737 0.00000 0.00000 0.00002 0.00002 -3.11734 D4 1.12036 0.00000 0.00000 0.00003 0.00003 1.12039 D5 -3.04957 0.00000 0.00000 0.00003 0.00003 -3.04955 D6 -1.01129 0.00000 0.00000 0.00003 0.00003 -1.01126 D7 -3.12118 0.00000 0.00000 0.00002 0.00002 -3.12116 D8 -1.00793 0.00000 0.00000 0.00001 0.00001 -1.00791 D9 1.03036 0.00000 0.00000 0.00002 0.00002 1.03038 D10 0.90647 0.00000 0.00000 0.00001 0.00001 0.90648 D11 3.04046 0.00000 0.00000 0.00003 0.00003 3.04049 D12 -1.16560 0.00000 0.00000 0.00003 0.00003 -1.16557 D13 -1.20135 0.00000 0.00000 0.00001 0.00001 -1.20135 D14 0.93263 0.00000 0.00000 0.00004 0.00004 0.93267 D15 3.00976 0.00000 0.00000 0.00003 0.00003 3.00979 D16 3.05253 0.00000 0.00000 0.00002 0.00002 3.05256 D17 -1.09666 0.00000 0.00000 0.00005 0.00005 -1.09662 D18 0.98046 0.00000 0.00000 0.00005 0.00005 0.98051 D19 0.98572 0.00000 0.00000 -0.00002 -0.00002 0.98569 D20 3.12118 0.00000 0.00000 -0.00002 -0.00002 3.12116 D21 -1.12036 0.00000 0.00000 -0.00003 -0.00003 -1.12039 D22 -1.12754 0.00000 0.00000 -0.00002 -0.00002 -1.12755 D23 1.00793 0.00000 0.00000 -0.00001 -0.00001 1.00791 D24 3.04958 0.00000 0.00000 -0.00003 -0.00003 3.04955 D25 3.11737 0.00000 0.00000 -0.00002 -0.00002 3.11734 D26 -1.03035 0.00000 0.00000 -0.00002 -0.00002 -1.03038 D27 1.01129 0.00000 0.00000 -0.00003 -0.00003 1.01126 D28 -0.90648 0.00000 0.00000 0.00000 0.00000 -0.90648 D29 1.16560 0.00000 0.00000 -0.00003 -0.00003 1.16557 D30 -3.04046 0.00000 0.00000 -0.00003 -0.00003 -3.04049 D31 -3.05254 0.00000 0.00000 -0.00002 -0.00002 -3.05256 D32 -0.98046 0.00000 0.00000 -0.00004 -0.00004 -0.98051 D33 1.09666 0.00000 0.00000 -0.00004 -0.00004 1.09662 D34 1.20135 0.00000 0.00000 0.00000 0.00000 1.20135 D35 -3.00976 0.00000 0.00000 -0.00003 -0.00003 -3.00979 D36 -0.93264 0.00000 0.00000 -0.00003 -0.00003 -0.93267 D37 0.85258 0.00000 0.00000 0.00000 0.00000 0.85258 D38 -2.28973 0.00000 0.00000 -0.00003 -0.00003 -2.28976 D39 -1.23262 0.00000 0.00000 -0.00001 -0.00001 -1.23262 D40 1.90826 0.00000 0.00000 -0.00004 -0.00004 1.90822 D41 3.02216 0.00000 0.00000 0.00002 0.00002 3.02218 D42 -0.12015 0.00000 0.00000 -0.00001 -0.00001 -0.12016 D43 -0.85258 0.00000 0.00000 0.00000 0.00000 -0.85258 D44 -3.02216 0.00000 0.00000 -0.00002 -0.00002 -3.02218 D45 1.23262 0.00000 0.00000 0.00000 0.00000 1.23262 D46 2.28973 0.00000 0.00000 0.00003 0.00003 2.28976 D47 0.12015 0.00000 0.00000 0.00001 0.00001 0.12016 D48 -1.90825 0.00000 0.00000 0.00003 0.00003 -1.90822 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-7.678594D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5352 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5438 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0966 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5352 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,15) 1.097 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5438 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0966 -DE/DX = 0.0 ! ! R10 R(3,13) 1.099 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5246 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1012 -DE/DX = 0.0 ! ! R13 R(4,11) 1.094 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5246 -DE/DX = 0.0 ! ! R15 R(5,9) 1.2164 -DE/DX = 0.0 ! ! R16 R(6,7) 1.094 -DE/DX = 0.0 ! ! R17 R(6,8) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.5868 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.2354 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.674 -DE/DX = 0.0 ! ! A4 A(6,1,16) 109.0635 -DE/DX = 0.0 ! ! A5 A(6,1,17) 109.6131 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.5245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.1583 -DE/DX = 0.0 ! ! A8 A(1,2,14) 109.4815 -DE/DX = 0.0 ! ! A9 A(1,2,15) 110.0263 -DE/DX = 0.0 ! ! A10 A(3,2,14) 109.4814 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.0263 -DE/DX = 0.0 ! ! A12 A(14,2,15) 106.5557 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.5868 -DE/DX = 0.0 ! ! A14 A(2,3,12) 110.674 -DE/DX = 0.0 ! ! A15 A(2,3,13) 109.2355 -DE/DX = 0.0 ! ! A16 A(4,3,12) 109.6131 -DE/DX = 0.0 ! ! A17 A(4,3,13) 109.0635 -DE/DX = 0.0 ! ! A18 A(12,3,13) 106.5245 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.8633 -DE/DX = 0.0 ! ! A20 A(3,4,10) 108.8402 -DE/DX = 0.0 ! ! A21 A(3,4,11) 112.1686 -DE/DX = 0.0 ! ! A22 A(5,4,10) 107.5677 -DE/DX = 0.0 ! ! A23 A(5,4,11) 108.5627 -DE/DX = 0.0 ! ! A24 A(10,4,11) 107.6501 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.1365 -DE/DX = 0.0 ! ! A26 A(4,5,9) 122.4318 -DE/DX = 0.0 ! ! A27 A(6,5,9) 122.4317 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.8634 -DE/DX = 0.0 ! ! A29 A(1,6,7) 112.1686 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.8402 -DE/DX = 0.0 ! ! A31 A(5,6,7) 108.5627 -DE/DX = 0.0 ! ! A32 A(5,6,8) 107.5677 -DE/DX = 0.0 ! ! A33 A(7,6,8) 107.6501 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -56.4773 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 64.6032 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -178.6119 -DE/DX = 0.0 ! ! D4 D(16,1,2,3) 64.1918 -DE/DX = 0.0 ! ! D5 D(16,1,2,14) -174.7278 -DE/DX = 0.0 ! ! D6 D(16,1,2,15) -57.9428 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -178.8304 -DE/DX = 0.0 ! ! D8 D(17,1,2,14) -57.7499 -DE/DX = 0.0 ! ! D9 D(17,1,2,15) 59.0351 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 51.9371 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 174.2055 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -66.7841 -DE/DX = 0.0 ! ! D13 D(16,1,6,5) -68.8325 -DE/DX = 0.0 ! ! D14 D(16,1,6,7) 53.4359 -DE/DX = 0.0 ! ! D15 D(16,1,6,8) 172.4463 -DE/DX = 0.0 ! ! D16 D(17,1,6,5) 174.8973 -DE/DX = 0.0 ! ! D17 D(17,1,6,7) -62.8342 -DE/DX = 0.0 ! ! D18 D(17,1,6,8) 56.1761 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 56.4775 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) 178.8305 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -64.1916 -DE/DX = 0.0 ! ! D22 D(14,2,3,4) -64.603 -DE/DX = 0.0 ! ! D23 D(14,2,3,12) 57.75 -DE/DX = 0.0 ! ! D24 D(14,2,3,13) 174.7279 -DE/DX = 0.0 ! ! D25 D(15,2,3,4) 178.612 -DE/DX = 0.0 ! ! D26 D(15,2,3,12) -59.035 -DE/DX = 0.0 ! ! D27 D(15,2,3,13) 57.9429 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -51.9374 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) 66.7838 -DE/DX = 0.0 ! ! D30 D(2,3,4,11) -174.2058 -DE/DX = 0.0 ! ! D31 D(12,3,4,5) -174.8976 -DE/DX = 0.0 ! ! D32 D(12,3,4,10) -56.1764 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) 62.834 -DE/DX = 0.0 ! ! D34 D(13,3,4,5) 68.8322 -DE/DX = 0.0 ! ! D35 D(13,3,4,10) -172.4466 -DE/DX = 0.0 ! ! D36 D(13,3,4,11) -53.4362 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 48.8493 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -131.1918 -DE/DX = 0.0 ! ! D39 D(10,4,5,6) -70.6238 -DE/DX = 0.0 ! ! D40 D(10,4,5,9) 109.3351 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 173.1569 -DE/DX = 0.0 ! ! D42 D(11,4,5,9) -6.8842 -DE/DX = 0.0 ! ! D43 D(4,5,6,1) -48.8492 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) -173.1568 -DE/DX = 0.0 ! ! D45 D(4,5,6,8) 70.624 -DE/DX = 0.0 ! ! D46 D(9,5,6,1) 131.1919 -DE/DX = 0.0 ! ! D47 D(9,5,6,7) 6.8843 -DE/DX = 0.0 ! ! 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7,0.00000122,0.00000205,-0.00000335,-0.00000141,0.00000286,0.00000122, -0.00000221,-0.00000010,-0.00000214,0.00000096\\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 4 minutes 41.9 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:45:27 2019.