Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556252/Gau-7060.inp" -scrdir="/scratch/webmo-13362/556252/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7061. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- C6H10O hexa-2,4-dien-1-ol s-trans --------------------------------- 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 O 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 6 B9 5 A8 4 D7 0 H 5 B10 6 A9 7 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.4997 B2 1.34218 B3 1.46754 B4 1.34142 B5 1.49762 B6 1.42976 B7 0.9696 B8 1.10451 B9 1.10205 B10 1.08924 B11 1.09154 B12 1.09137 B13 1.09058 B14 1.09905 B15 1.09875 B16 1.09532 A1 124.88023 A2 126.1627 A3 126.60169 A4 124.14424 A5 108.50382 A6 107.48218 A7 109.48861 A8 110.01853 A9 115.38844 A10 117.94825 A11 115.64665 A12 116.23867 A13 111.19332 A14 111.31603 A15 111.63829 D1 -179.18919 D2 -180. D3 179.81503 D4 125.32892 D5 169.2533 D6 -114.51761 D7 3.11979 D8 -55.85653 D9 1.04743 D10 -1.64022 D11 179.24187 D12 120.26854 D13 -121.29033 D14 -0.35354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 estimate D2E/DX2 ! ! R2 R(1,15) 1.0991 estimate D2E/DX2 ! ! R3 R(1,16) 1.0987 estimate D2E/DX2 ! ! R4 R(1,17) 1.0953 estimate D2E/DX2 ! ! R5 R(2,3) 1.3422 estimate D2E/DX2 ! ! R6 R(2,14) 1.0906 estimate D2E/DX2 ! ! R7 R(3,4) 1.4675 estimate D2E/DX2 ! ! R8 R(3,13) 1.0914 estimate D2E/DX2 ! ! R9 R(4,5) 1.3414 estimate D2E/DX2 ! ! R10 R(4,12) 1.0915 estimate D2E/DX2 ! ! R11 R(5,6) 1.4976 estimate D2E/DX2 ! ! R12 R(5,11) 1.0892 estimate D2E/DX2 ! ! R13 R(6,7) 1.4298 estimate D2E/DX2 ! ! R14 R(6,9) 1.1045 estimate D2E/DX2 ! ! R15 R(6,10) 1.1021 estimate D2E/DX2 ! ! R16 R(7,8) 0.9696 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.1933 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.316 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.6383 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.3946 estimate D2E/DX2 ! ! A5 A(15,1,17) 107.9476 estimate D2E/DX2 ! ! A6 A(16,1,17) 108.1273 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.8802 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.2387 estimate D2E/DX2 ! ! A9 A(3,2,14) 118.8769 estimate D2E/DX2 ! ! A10 A(2,3,4) 126.1627 estimate D2E/DX2 ! ! A11 A(2,3,13) 118.1713 estimate D2E/DX2 ! ! A12 A(4,3,13) 115.6467 estimate D2E/DX2 ! ! A13 A(3,4,5) 126.6017 estimate D2E/DX2 ! ! A14 A(3,4,12) 115.4396 estimate D2E/DX2 ! ! A15 A(5,4,12) 117.9483 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.1442 estimate D2E/DX2 ! ! A17 A(4,5,11) 120.4567 estimate D2E/DX2 ! ! A18 A(6,5,11) 115.3884 estimate D2E/DX2 ! ! A19 A(5,6,7) 108.5038 estimate D2E/DX2 ! ! A20 A(5,6,9) 109.4886 estimate D2E/DX2 ! ! A21 A(5,6,10) 110.0185 estimate D2E/DX2 ! ! A22 A(7,6,9) 110.0706 estimate D2E/DX2 ! ! A23 A(7,6,10) 111.486 estimate D2E/DX2 ! ! A24 A(9,6,10) 107.2578 estimate D2E/DX2 ! ! A25 A(6,7,8) 107.4822 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 120.2685 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -60.4896 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -121.2903 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 57.9515 estimate D2E/DX2 ! ! D5 D(17,1,2,3) -0.3535 estimate D2E/DX2 ! ! D6 D(17,1,2,14) 178.8883 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -179.1892 estimate D2E/DX2 ! ! D8 D(1,2,3,13) 2.4881 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 1.5874 estimate D2E/DX2 ! ! D10 D(14,2,3,13) -176.7353 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -1.2056 estimate D2E/DX2 ! ! D13 D(13,3,4,5) -1.6402 estimate D2E/DX2 ! ! D14 D(13,3,4,12) 177.1542 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 179.815 estimate D2E/DX2 ! ! D16 D(3,4,5,11) 1.0574 estimate D2E/DX2 ! ! D17 D(12,4,5,6) 1.0474 estimate D2E/DX2 ! ! D18 D(12,4,5,11) -177.7102 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 125.3289 estimate D2E/DX2 ! ! D20 D(4,5,6,9) -114.5176 estimate D2E/DX2 ! ! D21 D(4,5,6,10) 3.1198 estimate D2E/DX2 ! ! D22 D(11,5,6,7) -55.8565 estimate D2E/DX2 ! ! D23 D(11,5,6,9) 64.2969 estimate D2E/DX2 ! ! D24 D(11,5,6,10) -178.0657 estimate D2E/DX2 ! ! D25 D(5,6,7,8) 169.2533 estimate D2E/DX2 ! ! D26 D(9,6,7,8) 49.4628 estimate D2E/DX2 ! ! D27 D(10,6,7,8) -69.4358 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 78 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 1.499700 3 6 0 1.101055 0.000000 2.267242 4 6 0 1.133968 -0.016766 3.734315 5 6 0 2.228493 -0.016911 4.509832 6 6 0 2.197826 -0.030540 6.007071 7 8 0 2.979284 -1.136027 6.466888 8 1 0 3.092705 -1.034283 7.424443 9 1 0 2.616363 0.916002 6.392836 10 1 0 1.156752 -0.096570 6.362500 11 1 0 3.221532 0.013639 4.063320 12 1 0 0.159115 -0.009615 4.225296 13 1 0 2.073396 0.041767 1.773390 14 1 0 -0.978118 0.012943 1.981857 15 1 0 -0.516513 -0.885021 -0.397325 16 1 0 -0.531623 0.874699 -0.399408 17 1 0 1.018110 0.006282 -0.403893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499700 0.000000 3 C 2.520458 1.342178 0.000000 4 C 3.902726 2.505926 1.467537 0.000000 5 C 5.030412 3.745311 2.510101 1.341421 0.000000 6 C 6.396583 5.014754 3.897455 2.509463 1.497615 7 O 7.210224 5.902512 4.738705 3.482082 2.376168 8 H 8.109064 6.762924 5.624334 4.299888 3.205755 9 H 6.967982 5.623806 4.489515 3.183597 2.136932 10 H 6.467520 4.999422 4.096775 2.629496 2.141811 11 H 5.185463 4.117111 2.778939 2.113550 1.089235 12 H 4.228302 2.730253 2.172860 1.091537 2.088861 13 H 2.728668 2.091799 1.091367 2.175126 2.741461 14 H 2.210122 1.090577 2.098708 2.744613 4.083369 15 H 1.099052 2.156097 3.240325 4.533034 5.689364 16 H 1.098749 2.157391 3.246808 4.544950 5.702092 17 H 1.095316 2.158762 2.672430 4.139893 5.060658 6 7 8 9 10 6 C 0.000000 7 O 1.429759 0.000000 8 H 1.953779 0.969602 0.000000 9 H 1.104505 2.085191 2.257150 0.000000 10 H 1.102055 2.100712 2.398946 1.776707 0.000000 11 H 2.197292 2.675361 3.523050 2.570435 3.092199 12 H 2.707674 3.774506 4.459869 3.404860 2.360187 13 H 4.236125 4.923083 5.842197 4.732693 4.681805 14 H 5.127461 6.090704 6.876775 5.761298 4.874392 15 H 7.008142 7.707206 8.615613 7.691872 7.008331 16 H 7.022273 7.969662 8.831343 7.486395 7.036859 17 H 6.518707 7.235931 8.165143 7.041132 6.768595 11 12 13 14 15 11 H 0.000000 12 H 3.066786 0.000000 13 H 2.561793 3.111102 0.000000 14 H 4.687169 2.515319 3.058763 0.000000 15 H 5.888796 4.753045 3.504079 2.584555 0.000000 16 H 5.894366 4.758889 3.492987 2.571460 1.759787 17 H 4.981076 4.708239 2.419804 3.110751 1.774692 16 17 16 H 0.000000 17 H 1.776469 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 3.793818 -0.231475 -0.115333 2 6 0 2.434076 0.400182 -0.150181 3 6 0 1.284790 -0.236366 0.124393 4 6 0 -0.060456 0.348659 0.082884 5 6 0 -1.214297 -0.278874 0.355398 6 6 0 -2.560428 0.375067 0.299327 7 8 0 -3.400371 -0.389253 -0.569305 8 1 0 -4.305945 -0.059342 -0.463371 9 1 0 -2.995828 0.409666 1.313803 10 1 0 -2.460059 1.415780 -0.049053 11 1 0 -1.215555 -1.324959 0.658942 12 1 0 -0.103553 1.407059 -0.180527 13 1 0 1.336005 -1.281539 0.434350 14 1 0 2.400856 1.459161 -0.408671 15 1 0 4.285676 -0.170132 -1.096265 16 1 0 4.454976 0.282720 0.595809 17 1 0 3.741372 -1.287539 0.170489 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8453462 0.7740851 0.7635775 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 268.1117015701 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= 2.45D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.831879835 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0097 ********************************************************************** 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 -- -19.13815 -10.23235 -10.18926 -10.18777 -10.18407 Alpha occ. eigenvalues -- -10.18316 -10.18243 -1.00921 -0.80693 -0.76842 Alpha occ. eigenvalues -- -0.70417 -0.64589 -0.55793 -0.55073 -0.50496 Alpha occ. eigenvalues -- -0.47344 -0.44816 -0.41711 -0.41087 -0.40210 Alpha occ. eigenvalues -- -0.37245 -0.36423 -0.34412 -0.32650 -0.30629 Alpha occ. eigenvalues -- -0.26469 -0.21594 Alpha virt. eigenvalues -- -0.01808 0.07556 0.10040 0.10784 0.11820 Alpha virt. eigenvalues -- 0.13682 0.15187 0.15831 0.17216 0.17300 Alpha virt. eigenvalues -- 0.19226 0.19382 0.22039 0.24643 0.29757 Alpha virt. eigenvalues -- 0.35242 0.39559 0.42699 0.48723 0.51735 Alpha virt. eigenvalues -- 0.52971 0.53814 0.58501 0.58742 0.59829 Alpha virt. eigenvalues -- 0.61488 0.62438 0.64992 0.69470 0.71906 Alpha virt. eigenvalues -- 0.73136 0.74817 0.77077 0.77654 0.81612 Alpha virt. eigenvalues -- 0.84834 0.86201 0.87324 0.87692 0.89217 Alpha virt. eigenvalues -- 0.89823 0.91334 0.92304 0.95086 0.98815 Alpha virt. eigenvalues -- 1.00123 1.03256 1.05310 1.10734 1.16827 Alpha virt. eigenvalues -- 1.19541 1.24911 1.32447 1.33377 1.35940 Alpha virt. eigenvalues -- 1.41107 1.41676 1.44941 1.55108 1.61147 Alpha virt. eigenvalues -- 1.64934 1.69339 1.76745 1.77720 1.82154 Alpha virt. eigenvalues -- 1.83969 1.90717 1.91682 1.94708 1.99732 Alpha virt. eigenvalues -- 2.03773 2.05886 2.11240 2.13675 2.20386 Alpha virt. eigenvalues -- 2.22478 2.28343 2.30157 2.34624 2.34894 Alpha virt. eigenvalues -- 2.41117 2.45151 2.48991 2.50773 2.54204 Alpha virt. eigenvalues -- 2.68808 2.74924 2.82541 2.87249 3.01989 Alpha virt. eigenvalues -- 3.04033 3.71219 4.09376 4.14461 4.20608 Alpha virt. eigenvalues -- 4.32136 4.39616 4.50756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098932 0.362974 -0.016925 0.004143 -0.000208 0.000001 2 C 0.362974 4.896374 0.651362 -0.017330 0.003596 -0.000226 3 C -0.016925 0.651362 4.814421 0.423213 -0.019056 0.003785 4 C 0.004143 -0.017330 0.423213 4.838392 0.621949 -0.007441 5 C -0.000208 0.003596 -0.019056 0.621949 4.948167 0.376026 6 C 0.000001 -0.000226 0.003785 -0.007441 0.376026 4.851526 7 O -0.000000 0.000001 -0.000056 0.000127 -0.047784 0.229524 8 H 0.000000 -0.000000 0.000003 -0.000074 0.006368 -0.018272 9 H -0.000000 0.000006 -0.000244 -0.001148 -0.032861 0.351478 10 H -0.000000 -0.000000 0.000335 -0.002037 -0.052528 0.361535 11 H -0.000004 0.000304 -0.008477 -0.046438 0.359764 -0.052170 12 H 0.000060 -0.006595 -0.052782 0.357909 -0.054027 -0.011422 13 H -0.010740 -0.054770 0.360792 -0.053112 -0.006134 0.000075 14 H -0.057115 0.364045 -0.047160 -0.009960 0.000340 -0.000003 15 H 0.367964 -0.030561 -0.001264 -0.000101 0.000004 -0.000000 16 H 0.366620 -0.030422 -0.000979 -0.000114 0.000004 -0.000000 17 H 0.373883 -0.035938 -0.005364 0.000168 0.000005 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000004 0.000060 2 C 0.000001 -0.000000 0.000006 -0.000000 0.000304 -0.006595 3 C -0.000056 0.000003 -0.000244 0.000335 -0.008477 -0.052782 4 C 0.000127 -0.000074 -0.001148 -0.002037 -0.046438 0.357909 5 C -0.047784 0.006368 -0.032861 -0.052528 0.359764 -0.054027 6 C 0.229524 -0.018272 0.351478 0.361535 -0.052170 -0.011422 7 O 8.280899 0.225074 -0.041462 -0.037729 0.003166 0.000036 8 H 0.225074 0.406356 -0.005728 -0.002126 -0.000180 -0.000013 9 H -0.041462 -0.005728 0.662621 -0.055530 -0.002889 0.000167 10 H -0.037729 -0.002126 -0.055530 0.648605 0.005748 0.008180 11 H 0.003166 -0.000180 -0.002889 0.005748 0.596107 0.006556 12 H 0.000036 -0.000013 0.000167 0.008180 0.006556 0.623759 13 H -0.000000 0.000000 0.000001 0.000012 0.005055 0.005608 14 H 0.000000 -0.000000 0.000000 0.000000 0.000013 0.005863 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 16 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000002 17 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000012 13 14 15 16 17 1 C -0.010740 -0.057115 0.367964 0.366620 0.373883 2 C -0.054770 0.364045 -0.030561 -0.030422 -0.035938 3 C 0.360792 -0.047160 -0.001264 -0.000979 -0.005364 4 C -0.053112 -0.009960 -0.000101 -0.000114 0.000168 5 C -0.006134 0.000340 0.000004 0.000004 0.000005 6 C 0.000075 -0.000003 -0.000000 -0.000000 -0.000000 7 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 9 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 10 H 0.000012 0.000000 -0.000000 0.000000 -0.000000 11 H 0.005055 0.000013 0.000000 0.000000 0.000000 12 H 0.005608 0.005863 -0.000000 0.000002 0.000012 13 H 0.622293 0.006846 0.000120 0.000163 0.006965 14 H 0.006846 0.609920 -0.000681 -0.000609 0.004630 15 H 0.000120 -0.000681 0.570288 -0.036665 -0.028169 16 H 0.000163 -0.000609 -0.036665 0.572743 -0.027788 17 H 0.006965 0.004630 -0.028169 -0.027788 0.556263 Mulliken charges: 1 1 C -0.489585 2 C -0.102820 3 C -0.101606 4 C -0.108145 5 C -0.103624 6 C -0.084417 7 O -0.611794 8 H 0.388592 9 H 0.125588 10 H 0.125534 11 H 0.133447 12 H 0.116688 13 H 0.116827 14 H 0.123871 15 H 0.159066 16 H 0.157047 17 H 0.155332 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018141 2 C 0.021051 3 C 0.015221 4 C 0.008542 5 C 0.029823 6 C 0.166706 7 O -0.223202 Electronic spatial extent (au): = 1490.2920 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0675 Y= 1.1539 Z= 0.9757 Tot= 1.5126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6503 YY= -41.9211 ZZ= -45.9144 XY= -3.6704 XZ= -3.1815 YZ= -1.8098 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5116 YY= -1.7591 ZZ= -5.7525 XY= -3.6704 XZ= -3.1815 YZ= -1.8098 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.0509 YYY= -0.9397 ZZZ= -2.1438 XYY= -1.7104 XXY= 13.6545 XXZ= 3.6621 XZZ= -3.7929 YZZ= -0.3937 YYZ= -0.1506 XYZ= 1.5429 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1406.4979 YYYY= -112.4949 ZZZZ= -84.0706 XXXY= -32.1461 XXXZ= 0.9073 YYYX= 2.4584 YYYZ= -2.9580 ZZZX= 2.7745 ZZZY= 0.1761 XXYY= -312.7136 XXZZ= -307.4972 YYZZ= -33.9677 XXYZ= -7.6553 YYXZ= 2.3067 ZZXY= 1.0063 N-N= 2.681117015701D+02 E-N=-1.256274061143D+03 KE= 3.068507356123D+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 -0.000116104 0.000234060 0.000119584 2 6 -0.001175747 0.000882267 0.002105213 3 6 0.008381953 0.003081069 0.006667621 4 6 -0.008218949 0.001777888 -0.006552099 5 6 0.001360335 0.000836898 -0.001987174 6 6 0.000163434 0.000679371 -0.000204707 7 8 -0.000027419 0.000108484 -0.000205174 8 1 -0.000040953 0.000046333 -0.000003013 9 1 -0.000060608 0.000049589 0.000069284 10 1 0.000047888 0.000004237 -0.000082034 11 1 0.000512436 -0.001760582 -0.000596505 12 1 -0.000750526 -0.002216100 0.000115176 13 1 0.000639212 -0.002297529 -0.000159481 14 1 -0.000661005 -0.001626130 0.000491210 15 1 0.000031314 0.000050459 0.000137317 16 1 0.000020493 0.000091904 -0.000038693 17 1 -0.000105754 0.000057783 0.000123477 ------------------------------------------------------------------- Cartesian Forces: Max 0.008381953 RMS 0.002300624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009595312 RMS 0.001849252 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00770 0.00797 0.01195 0.01298 0.01628 Eigenvalues --- 0.01672 0.02044 0.02049 0.02854 0.02864 Eigenvalues --- 0.06494 0.07092 0.07233 0.07541 0.11251 Eigenvalues --- 0.13867 0.15997 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22001 0.22001 0.22001 0.22005 0.32409 Eigenvalues --- 0.32629 0.33189 0.33456 0.33787 0.33821 Eigenvalues --- 0.34206 0.34636 0.34655 0.34746 0.34901 Eigenvalues --- 0.36037 0.41024 0.53458 0.56720 0.56888 RFO step: Lambda=-1.31177407D-03 EMin= 7.69911440D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02761391 RMS(Int)= 0.00035819 Iteration 2 RMS(Cart)= 0.00060486 RMS(Int)= 0.00006180 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00006180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83402 -0.00034 0.00000 -0.00105 -0.00105 2.83297 R2 2.07691 -0.00011 0.00000 -0.00031 -0.00031 2.07660 R3 2.07633 0.00008 0.00000 0.00023 0.00023 2.07656 R4 2.06985 -0.00014 0.00000 -0.00042 -0.00042 2.06943 R5 2.53635 -0.00003 0.00000 -0.00006 -0.00006 2.53629 R6 2.06089 0.00079 0.00000 0.00227 0.00227 2.06316 R7 2.77324 -0.00960 0.00000 -0.02653 -0.02653 2.74671 R8 2.06238 0.00055 0.00000 0.00159 0.00159 2.06398 R9 2.53492 -0.00014 0.00000 -0.00025 -0.00025 2.53467 R10 2.06271 0.00071 0.00000 0.00204 0.00204 2.06474 R11 2.83008 -0.00044 0.00000 -0.00133 -0.00133 2.82875 R12 2.05836 0.00066 0.00000 0.00189 0.00189 2.06025 R13 2.70185 -0.00022 0.00000 -0.00054 -0.00054 2.70131 R14 2.08721 0.00004 0.00000 0.00013 0.00013 2.08734 R15 2.08258 -0.00007 0.00000 -0.00021 -0.00021 2.08237 R16 1.83228 -0.00000 0.00000 -0.00001 -0.00001 1.83228 A1 1.94069 -0.00012 0.00000 -0.00066 -0.00066 1.94003 A2 1.94283 0.00006 0.00000 0.00037 0.00037 1.94320 A3 1.94846 -0.00010 0.00000 -0.00074 -0.00074 1.94772 A4 1.85694 0.00007 0.00000 0.00067 0.00067 1.85761 A5 1.88404 0.00011 0.00000 0.00067 0.00067 1.88471 A6 1.88718 -0.00001 0.00000 -0.00023 -0.00023 1.88695 A7 2.17957 0.00035 0.00000 0.00164 0.00157 2.18114 A8 2.02875 -0.00003 0.00000 0.00020 0.00013 2.02887 A9 2.07479 -0.00032 0.00000 -0.00158 -0.00166 2.07313 A10 2.20195 -0.00639 0.00000 -0.02868 -0.02894 2.17302 A11 2.06248 0.00339 0.00000 0.01601 0.01575 2.07823 A12 2.01841 0.00303 0.00000 0.01369 0.01343 2.03185 A13 2.20962 -0.00648 0.00000 -0.02916 -0.02927 2.18035 A14 2.01480 0.00300 0.00000 0.01332 0.01322 2.02802 A15 2.05859 0.00348 0.00000 0.01632 0.01621 2.07480 A16 2.16673 0.00032 0.00000 0.00152 0.00149 2.16821 A17 2.10237 -0.00048 0.00000 -0.00260 -0.00262 2.09974 A18 2.01391 0.00016 0.00000 0.00133 0.00130 2.01521 A19 1.89375 -0.00019 0.00000 -0.00084 -0.00084 1.89291 A20 1.91094 0.00013 0.00000 0.00086 0.00086 1.91180 A21 1.92019 -0.00005 0.00000 -0.00063 -0.00063 1.91955 A22 1.92109 0.00004 0.00000 0.00033 0.00033 1.92142 A23 1.94580 0.00011 0.00000 0.00048 0.00048 1.94628 A24 1.87200 -0.00004 0.00000 -0.00016 -0.00016 1.87184 A25 1.87592 -0.00011 0.00000 -0.00069 -0.00069 1.87523 D1 2.09908 -0.00022 0.00000 -0.01173 -0.01173 2.08735 D2 -1.05574 0.00019 0.00000 0.01170 0.01170 -1.04404 D3 -2.11692 -0.00017 0.00000 -0.01107 -0.01107 -2.12799 D4 1.01145 0.00024 0.00000 0.01235 0.01236 1.02380 D5 -0.00617 -0.00021 0.00000 -0.01162 -0.01162 -0.01779 D6 3.12219 0.00020 0.00000 0.01180 0.01181 3.13400 D7 -3.12744 -0.00027 0.00000 0.00199 0.00200 -3.12544 D8 0.04343 -0.00122 0.00000 -0.04231 -0.04233 0.00109 D9 0.02771 -0.00070 0.00000 -0.02202 -0.02199 0.00572 D10 -3.08461 -0.00165 0.00000 -0.06631 -0.06632 3.13225 D11 3.14159 -0.00059 0.00000 -0.02201 -0.02197 3.11962 D12 -0.02104 0.00002 0.00000 0.00623 0.00624 -0.01480 D13 -0.02863 0.00035 0.00000 0.02136 0.02136 -0.00727 D14 3.09192 0.00096 0.00000 0.04960 0.04956 3.14149 D15 3.13836 -0.00077 0.00000 -0.01860 -0.01859 3.11977 D16 0.01846 -0.00104 0.00000 -0.03340 -0.03338 -0.01492 D17 0.01828 -0.00138 0.00000 -0.04742 -0.04744 -0.02916 D18 -3.10163 -0.00165 0.00000 -0.06222 -0.06223 3.11933 D19 2.18740 -0.00009 0.00000 -0.00300 -0.00301 2.18440 D20 -1.99871 -0.00008 0.00000 -0.00260 -0.00261 -2.00132 D21 0.05445 -0.00008 0.00000 -0.00265 -0.00266 0.05179 D22 -0.97488 0.00016 0.00000 0.01108 0.01109 -0.96379 D23 1.12219 0.00017 0.00000 0.01148 0.01149 1.13368 D24 -3.10783 0.00017 0.00000 0.01143 0.01143 -3.09640 D25 2.95403 0.00006 0.00000 0.00099 0.00099 2.95502 D26 0.86329 0.00000 0.00000 0.00026 0.00026 0.86355 D27 -1.21188 -0.00005 0.00000 -0.00006 -0.00006 -1.21194 Item Value Threshold Converged? Maximum Force 0.009595 0.000450 NO RMS Force 0.001849 0.000300 NO Maximum Displacement 0.075517 0.001800 NO RMS Displacement 0.027730 0.001200 NO Predicted change in Energy=-6.695275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004109 0.008284 0.014142 2 6 0 0.014107 0.002145 1.513240 3 6 0 1.118922 0.015027 2.275196 4 6 0 1.117187 -0.010439 3.728470 5 6 0 2.215996 -0.021992 4.497584 6 6 0 2.196170 -0.021247 5.994364 7 8 0 2.958908 -1.137957 6.457589 8 1 0 3.080760 -1.030260 7.413453 9 1 0 2.635837 0.920193 6.369157 10 1 0 1.156542 -0.063541 6.357213 11 1 0 3.206442 -0.026323 4.041940 12 1 0 0.136267 -0.027608 4.209415 13 1 0 2.097627 0.032344 1.790679 14 1 0 -0.961572 -0.024091 2.002464 15 1 0 -0.491657 -0.888483 -0.382824 16 1 0 -0.552387 0.870659 -0.378459 17 1 0 1.019087 0.042888 -0.395558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499144 0.000000 3 C 2.520956 1.342147 0.000000 4 C 3.877567 2.474709 1.453498 0.000000 5 C 4.999461 3.708801 2.478699 1.341287 0.000000 6 C 6.369385 4.984217 3.872208 2.509701 1.496912 7 O 7.180718 5.866709 4.712466 3.480133 2.374640 8 H 8.080480 6.729245 5.598493 4.298227 3.204172 9 H 6.938572 5.594301 4.458797 3.185216 2.136999 10 H 6.447310 4.977303 4.082946 2.629574 2.140652 11 H 5.145804 4.072608 2.735112 2.112701 1.090236 12 H 4.197507 2.699104 2.169938 1.092614 2.099606 13 H 2.745812 2.102128 1.092209 2.172125 2.710036 14 H 2.210659 1.091777 2.098658 2.701947 4.040119 15 H 1.098888 2.155012 3.236567 4.501342 5.648059 16 H 1.098870 2.157258 3.250733 4.520031 5.677725 17 H 1.095094 2.157581 2.672764 4.125539 5.037821 6 7 8 9 10 6 C 0.000000 7 O 1.429471 0.000000 8 H 1.953054 0.969599 0.000000 9 H 1.104575 2.085228 2.256718 0.000000 10 H 1.101941 2.100707 2.398501 1.776566 0.000000 11 H 2.198325 2.670648 3.520054 2.576319 3.092566 12 H 2.725671 3.775509 4.465559 3.436664 2.378085 13 H 4.205181 4.887888 5.806140 4.694721 4.663482 14 H 5.089853 6.038128 6.828735 5.735941 4.842705 15 H 6.974600 7.665500 8.576958 7.657792 6.987502 16 H 6.997352 7.943254 8.804950 7.463079 7.011594 17 H 6.497749 7.219620 8.147564 7.010343 6.755008 11 12 13 14 15 11 H 0.000000 12 H 3.074740 0.000000 13 H 2.510197 3.114612 0.000000 14 H 4.640238 2.464932 3.067040 0.000000 15 H 5.830763 4.714239 3.503774 2.580232 0.000000 16 H 5.871397 4.725433 3.525693 2.576200 1.760195 17 H 4.947798 4.689361 2.437826 3.110949 1.774812 16 17 16 H 0.000000 17 H 1.776240 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 3.778270 -0.224698 -0.116141 2 6 0 2.413688 0.395231 -0.148364 3 6 0 1.270210 -0.246684 0.137579 4 6 0 -0.049780 0.359508 0.084524 5 6 0 -1.199554 -0.280126 0.345177 6 6 0 -2.549153 0.366571 0.311863 7 8 0 -3.386067 -0.378264 -0.575933 8 1 0 -4.293199 -0.056589 -0.458631 9 1 0 -2.982233 0.370180 1.327990 10 1 0 -2.455528 1.417161 -0.007151 11 1 0 -1.193141 -1.338152 0.608149 12 1 0 -0.085051 1.414587 -0.197202 13 1 0 1.309643 -1.301294 0.418939 14 1 0 2.367914 1.446994 -0.437634 15 1 0 4.258635 -0.177685 -1.103356 16 1 0 4.442863 0.307417 0.578614 17 1 0 3.736549 -1.275324 0.189924 --------------------------------------------------------------------- Rotational constants (GHZ): 14.8225642 0.7818172 0.7713911 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 268.8460141953 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= 2.48D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556252/Gau-7061.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 -0.004535 -0.000150 -0.000069 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -309.832523249 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000371074 0.000029729 0.000028400 2 6 -0.000959763 -0.000190821 -0.001037283 3 6 0.002406417 -0.000496548 0.000197894 4 6 -0.002538593 -0.000267726 -0.000124052 5 6 0.001046764 0.000321960 0.001219506 6 6 0.000383737 -0.000268013 -0.000478568 7 8 0.000119098 0.000035706 0.000368630 8 1 0.000067143 -0.000098284 0.000068848 9 1 -0.000108649 0.000052958 -0.000037522 10 1 -0.000094650 0.000031572 0.000048518 11 1 -0.000261822 0.000070232 -0.000174328 12 1 0.000612916 0.000203114 -0.000105560 13 1 -0.000587990 0.000251448 0.000108033 14 1 0.000284639 0.000249913 0.000136829 15 1 -0.000077995 0.000002513 -0.000127265 16 1 0.000076273 0.000014314 -0.000066640 17 1 0.000003550 0.000057932 -0.000025438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002538593 RMS 0.000614622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524386 RMS 0.000384978 Search for a local minimum. Step number 2 out of a maximum of 78 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= -6.43D-04 DEPred=-6.70D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4732D-01 Trust test= 9.61D-01 RLast= 1.49D-01 DXMaxT set to 4.47D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00770 0.00795 0.01183 0.01298 0.01643 Eigenvalues --- 0.01678 0.02048 0.02168 0.02856 0.02990 Eigenvalues --- 0.06502 0.07098 0.07234 0.07542 0.11245 Eigenvalues --- 0.13864 0.15914 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.19541 Eigenvalues --- 0.22000 0.22000 0.22003 0.22476 0.32416 Eigenvalues --- 0.32626 0.33189 0.33456 0.33788 0.33821 Eigenvalues --- 0.34206 0.34632 0.34648 0.34760 0.34909 Eigenvalues --- 0.37116 0.41055 0.53459 0.56786 0.57415 RFO step: Lambda=-5.84878923D-05 EMin= 7.69795071D-03 Quartic linear search produced a step of -0.02410. Iteration 1 RMS(Cart)= 0.01718316 RMS(Int)= 0.00011109 Iteration 2 RMS(Cart)= 0.00018657 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83297 0.00019 0.00003 0.00051 0.00053 2.83351 R2 2.07660 0.00008 0.00001 0.00021 0.00021 2.07681 R3 2.07656 -0.00000 -0.00001 0.00001 0.00000 2.07656 R4 2.06943 0.00001 0.00001 0.00001 0.00002 2.06945 R5 2.53629 0.00148 0.00000 0.00254 0.00254 2.53883 R6 2.06316 -0.00020 -0.00005 -0.00040 -0.00045 2.06270 R7 2.74671 0.00078 0.00064 0.00026 0.00090 2.74761 R8 2.06398 -0.00057 -0.00004 -0.00150 -0.00153 2.06244 R9 2.53467 0.00152 0.00001 0.00260 0.00260 2.53727 R10 2.06474 -0.00060 -0.00005 -0.00155 -0.00160 2.06315 R11 2.82875 -0.00004 0.00003 -0.00020 -0.00017 2.82859 R12 2.06025 -0.00017 -0.00005 -0.00033 -0.00037 2.05987 R13 2.70131 0.00029 0.00001 0.00065 0.00067 2.70197 R14 2.08734 -0.00001 -0.00000 -0.00002 -0.00003 2.08732 R15 2.08237 0.00010 0.00001 0.00029 0.00029 2.08266 R16 1.83228 0.00007 0.00000 0.00012 0.00012 1.83240 A1 1.94003 0.00016 0.00002 0.00118 0.00120 1.94122 A2 1.94320 0.00005 -0.00001 0.00018 0.00017 1.94337 A3 1.94772 -0.00002 0.00002 -0.00023 -0.00022 1.94750 A4 1.85761 -0.00009 -0.00002 -0.00037 -0.00038 1.85723 A5 1.88471 -0.00002 -0.00002 0.00022 0.00021 1.88492 A6 1.88695 -0.00009 0.00001 -0.00103 -0.00103 1.88592 A7 2.18114 0.00077 -0.00004 0.00354 0.00349 2.18462 A8 2.02887 -0.00013 -0.00000 -0.00010 -0.00011 2.02876 A9 2.07313 -0.00064 0.00004 -0.00336 -0.00333 2.06980 A10 2.17302 -0.00052 0.00070 -0.00433 -0.00365 2.16937 A11 2.07823 0.00009 -0.00038 0.00129 0.00090 2.07912 A12 2.03185 0.00043 -0.00032 0.00319 0.00284 2.03469 A13 2.18035 -0.00065 0.00071 -0.00492 -0.00423 2.17612 A14 2.02802 0.00050 -0.00032 0.00346 0.00313 2.03115 A15 2.07480 0.00015 -0.00039 0.00152 0.00111 2.07591 A16 2.16821 0.00062 -0.00004 0.00286 0.00282 2.17104 A17 2.09974 -0.00059 0.00006 -0.00327 -0.00320 2.09654 A18 2.01521 -0.00003 -0.00003 0.00039 0.00036 2.01557 A19 1.89291 0.00058 0.00002 0.00279 0.00281 1.89572 A20 1.91180 -0.00020 -0.00002 -0.00121 -0.00123 1.91057 A21 1.91955 -0.00013 0.00002 -0.00035 -0.00034 1.91922 A22 1.92142 -0.00014 -0.00001 -0.00052 -0.00053 1.92089 A23 1.94628 -0.00011 -0.00001 0.00030 0.00029 1.94657 A24 1.87184 -0.00001 0.00000 -0.00111 -0.00111 1.87073 A25 1.87523 0.00022 0.00002 0.00130 0.00132 1.87655 D1 2.08735 0.00013 0.00028 0.00815 0.00843 2.09579 D2 -1.04404 -0.00005 -0.00028 -0.00092 -0.00121 -1.04525 D3 -2.12799 0.00016 0.00027 0.00858 0.00885 -2.11914 D4 1.02380 -0.00002 -0.00030 -0.00049 -0.00079 1.02301 D5 -0.01779 0.00006 0.00028 0.00721 0.00750 -0.01030 D6 3.13400 -0.00012 -0.00028 -0.00186 -0.00214 3.13186 D7 -3.12544 -0.00022 -0.00005 -0.01188 -0.01192 -3.13736 D8 0.00109 0.00011 0.00102 0.00055 0.00157 0.00266 D9 0.00572 -0.00003 0.00053 -0.00258 -0.00205 0.00366 D10 3.13225 0.00030 0.00160 0.00985 0.01144 -3.13950 D11 3.11962 0.00040 0.00053 0.02208 0.02262 -3.14095 D12 -0.01480 0.00017 -0.00015 0.01303 0.01288 -0.00192 D13 -0.00727 0.00009 -0.00051 0.00997 0.00945 0.00218 D14 3.14149 -0.00015 -0.00119 0.00092 -0.00028 3.14120 D15 3.11977 -0.00009 0.00045 -0.00700 -0.00655 3.11323 D16 -0.01492 -0.00001 0.00080 -0.00338 -0.00258 -0.01750 D17 -0.02916 0.00015 0.00114 0.00228 0.00343 -0.02573 D18 3.11933 0.00023 0.00150 0.00590 0.00740 3.12672 D19 2.18440 0.00015 0.00007 0.01153 0.01161 2.19600 D20 -2.00132 0.00020 0.00006 0.01187 0.01193 -1.98938 D21 0.05179 -0.00001 0.00006 0.00959 0.00965 0.06144 D22 -0.96379 0.00007 -0.00027 0.00806 0.00779 -0.95600 D23 1.13368 0.00012 -0.00028 0.00840 0.00812 1.14180 D24 -3.09640 -0.00009 -0.00028 0.00611 0.00584 -3.09056 D25 2.95502 -0.00004 -0.00002 -0.00031 -0.00034 2.95468 D26 0.86355 -0.00006 -0.00001 -0.00024 -0.00025 0.86330 D27 -1.21194 0.00011 0.00000 0.00130 0.00130 -1.21064 Item Value Threshold Converged? Maximum Force 0.001524 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.047693 0.001800 NO RMS Displacement 0.017217 0.001200 NO Predicted change in Energy=-2.972650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003083 0.017230 0.011048 2 6 0 0.016504 -0.002334 1.510288 3 6 0 1.121599 -0.005005 2.274309 4 6 0 1.112472 -0.029207 3.728054 5 6 0 2.211699 -0.031333 4.499055 6 6 0 2.194639 -0.021288 5.995748 7 8 0 2.975169 -1.122039 6.468523 8 1 0 3.096475 -1.005022 7.423425 9 1 0 2.619977 0.929886 6.362368 10 1 0 1.156101 -0.075635 6.360579 11 1 0 3.200961 -0.030644 4.041298 12 1 0 0.131360 -0.044151 4.206756 13 1 0 2.100671 0.010359 1.792303 14 1 0 -0.958168 -0.015797 2.001494 15 1 0 -0.508020 -0.867449 -0.393824 16 1 0 -0.539786 0.892173 -0.372727 17 1 0 1.017609 0.039853 -0.400633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499427 0.000000 3 C 2.524662 1.343491 0.000000 4 C 3.879308 2.473935 1.453975 0.000000 5 C 5.002255 3.708430 2.477602 1.342665 0.000000 6 C 6.373463 4.986380 3.873086 2.512685 1.496824 7 O 7.199320 5.881457 4.719632 3.489139 2.377252 8 H 8.096752 6.742165 5.604781 4.306303 3.206686 9 H 6.929671 5.584781 4.453245 3.183087 2.136017 10 H 6.454038 4.982908 4.087026 2.633296 2.140448 11 H 5.145059 4.067872 2.728856 2.111850 1.090037 12 H 4.198117 2.699237 2.171741 1.091769 2.100813 13 H 2.751871 2.103199 1.091398 2.173760 2.709349 14 H 2.210649 1.091536 2.097612 2.696060 4.035606 15 H 1.099001 2.156199 3.243208 4.507607 5.660056 16 H 1.098870 2.157625 3.251450 4.516116 5.670785 17 H 1.095106 2.157686 2.677338 4.130354 5.043597 6 7 8 9 10 6 C 0.000000 7 O 1.429823 0.000000 8 H 1.954303 0.969662 0.000000 9 H 1.104561 2.085144 2.257601 0.000000 10 H 1.102096 2.101338 2.399678 1.775953 0.000000 11 H 2.198328 2.670870 3.521237 2.578280 3.092336 12 H 2.730959 3.790077 4.479078 3.433457 2.385380 13 H 4.204614 4.890205 5.807939 4.690490 4.665699 14 H 5.088643 6.053863 6.842224 5.719673 4.845135 15 H 6.989062 7.699950 8.609337 7.659041 7.001301 16 H 6.990634 7.950765 8.809184 7.439558 7.010712 17 H 6.504063 7.236528 8.162679 7.006991 6.763616 11 12 13 14 15 11 H 0.000000 12 H 3.074087 0.000000 13 H 2.504056 3.116206 0.000000 14 H 4.632427 2.459889 3.066096 0.000000 15 H 5.841839 4.717199 3.514963 2.581762 0.000000 16 H 5.859044 4.722161 3.526609 2.576117 1.760035 17 H 4.950025 4.692604 2.445989 3.110789 1.775046 16 17 16 H 0.000000 17 H 1.775587 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 3.784086 -0.221957 -0.103559 2 6 0 2.416899 0.392225 -0.146735 3 6 0 1.269602 -0.253657 0.120688 4 6 0 -0.047481 0.359994 0.068074 5 6 0 -1.198650 -0.277688 0.334386 6 6 0 -2.548279 0.369214 0.312028 7 8 0 -3.399045 -0.379710 -0.559582 8 1 0 -4.304259 -0.055971 -0.432990 9 1 0 -2.968093 0.380441 1.333636 10 1 0 -2.457487 1.417983 -0.014249 11 1 0 -1.189842 -1.335365 0.597867 12 1 0 -0.079947 1.415920 -0.207473 13 1 0 1.305940 -1.309087 0.396177 14 1 0 2.370583 1.448135 -0.419426 15 1 0 4.279951 -0.158244 -1.082263 16 1 0 4.435709 0.302149 0.609334 17 1 0 3.742738 -1.277070 0.186759 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0490448 0.7798085 0.7687900 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 268.7026329203 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= 2.50D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556252/Gau-7061.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000140 0.000122 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -309.832556245 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000058717 -0.000158014 0.000173172 2 6 -0.000024530 0.000177661 -0.000377388 3 6 0.000097434 0.000105769 -0.000289388 4 6 -0.000156143 0.000067649 0.000290933 5 6 0.000068158 -0.000038188 0.000441530 6 6 0.000164693 -0.000101297 -0.000103146 7 8 -0.000031756 0.000080332 -0.000073963 8 1 -0.000053467 0.000059925 -0.000062226 9 1 -0.000047138 0.000071026 -0.000010404 10 1 -0.000024014 -0.000056246 0.000039522 11 1 -0.000056105 -0.000069669 -0.000081897 12 1 0.000135132 -0.000062867 -0.000051298 13 1 -0.000117164 -0.000071782 0.000051531 14 1 0.000054599 -0.000069985 0.000065083 15 1 -0.000004477 0.000034047 -0.000025173 16 1 0.000022361 0.000040503 0.000056709 17 1 0.000031133 -0.000008862 -0.000043597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441530 RMS 0.000126750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389715 RMS 0.000085425 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.30D-05 DEPred=-2.97D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 7.5230D-01 1.3537D-01 Trust test= 1.11D+00 RLast= 4.51D-02 DXMaxT set to 4.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00687 0.00775 0.01131 0.01298 0.01662 Eigenvalues --- 0.01678 0.02045 0.02276 0.02860 0.03012 Eigenvalues --- 0.06484 0.07073 0.07227 0.07552 0.11262 Eigenvalues --- 0.13865 0.15373 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16269 0.19854 Eigenvalues --- 0.22000 0.22000 0.22146 0.22337 0.32498 Eigenvalues --- 0.32749 0.33194 0.33450 0.33796 0.33821 Eigenvalues --- 0.34205 0.34518 0.34647 0.34767 0.34917 Eigenvalues --- 0.36715 0.41346 0.53467 0.56802 0.57400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.20363774D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37679 -0.37679 Iteration 1 RMS(Cart)= 0.00667790 RMS(Int)= 0.00002217 Iteration 2 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83351 -0.00016 0.00020 -0.00073 -0.00053 2.83298 R2 2.07681 -0.00002 0.00008 -0.00012 -0.00004 2.07677 R3 2.07656 0.00000 0.00000 0.00001 0.00001 2.07657 R4 2.06945 0.00005 0.00001 0.00014 0.00015 2.06960 R5 2.53883 0.00007 0.00096 -0.00059 0.00037 2.53920 R6 2.06270 -0.00002 -0.00017 0.00009 -0.00008 2.06262 R7 2.74761 0.00039 0.00034 0.00073 0.00107 2.74869 R8 2.06244 -0.00013 -0.00058 0.00003 -0.00055 2.06190 R9 2.53727 0.00010 0.00098 -0.00054 0.00044 2.53771 R10 2.06315 -0.00014 -0.00060 0.00001 -0.00059 2.06255 R11 2.82859 -0.00021 -0.00006 -0.00069 -0.00076 2.82783 R12 2.05987 -0.00002 -0.00014 0.00007 -0.00007 2.05980 R13 2.70197 -0.00020 0.00025 -0.00075 -0.00049 2.70148 R14 2.08732 0.00004 -0.00001 0.00014 0.00013 2.08745 R15 2.08266 0.00004 0.00011 0.00004 0.00015 2.08281 R16 1.83240 -0.00006 0.00004 -0.00016 -0.00012 1.83228 A1 1.94122 0.00007 0.00045 0.00023 0.00068 1.94190 A2 1.94337 -0.00011 0.00006 -0.00097 -0.00090 1.94246 A3 1.94750 0.00005 -0.00008 0.00041 0.00033 1.94783 A4 1.85723 0.00002 -0.00014 0.00023 0.00009 1.85732 A5 1.88492 -0.00003 0.00008 -0.00002 0.00006 1.88497 A6 1.88592 0.00001 -0.00039 0.00014 -0.00025 1.88567 A7 2.18462 0.00013 0.00131 -0.00031 0.00100 2.18563 A8 2.02876 0.00002 -0.00004 0.00031 0.00026 2.02902 A9 2.06980 -0.00015 -0.00126 -0.00000 -0.00126 2.06853 A10 2.16937 0.00004 -0.00138 0.00099 -0.00039 2.16898 A11 2.07912 -0.00002 0.00034 -0.00024 0.00008 2.07921 A12 2.03469 -0.00001 0.00107 -0.00075 0.00031 2.03500 A13 2.17612 -0.00002 -0.00159 0.00084 -0.00076 2.17536 A14 2.03115 0.00003 0.00118 -0.00062 0.00056 2.03171 A15 2.07591 -0.00000 0.00042 -0.00022 0.00020 2.07611 A16 2.17104 0.00013 0.00106 -0.00013 0.00093 2.17196 A17 2.09654 -0.00017 -0.00121 -0.00016 -0.00137 2.09517 A18 2.01557 0.00004 0.00013 0.00029 0.00042 2.01599 A19 1.89572 -0.00004 0.00106 -0.00101 0.00005 1.89577 A20 1.91057 -0.00002 -0.00046 0.00014 -0.00032 1.91025 A21 1.91922 0.00004 -0.00013 0.00039 0.00027 1.91948 A22 1.92089 0.00004 -0.00020 0.00045 0.00025 1.92115 A23 1.94657 -0.00001 0.00011 -0.00021 -0.00010 1.94647 A24 1.87073 -0.00001 -0.00042 0.00026 -0.00016 1.87057 A25 1.87655 -0.00015 0.00050 -0.00144 -0.00094 1.87561 D1 2.09579 0.00003 0.00318 0.00024 0.00342 2.09921 D2 -1.04525 0.00005 -0.00045 0.00498 0.00452 -1.04072 D3 -2.11914 0.00002 0.00333 0.00005 0.00338 -2.11576 D4 1.02301 0.00005 -0.00030 0.00478 0.00448 1.02749 D5 -0.01030 -0.00002 0.00282 -0.00017 0.00266 -0.00764 D6 3.13186 0.00001 -0.00081 0.00457 0.00376 3.13561 D7 -3.13736 0.00003 -0.00449 0.00514 0.00065 -3.13671 D8 0.00266 0.00000 0.00059 -0.00050 0.00009 0.00275 D9 0.00366 0.00000 -0.00077 0.00030 -0.00047 0.00319 D10 -3.13950 -0.00002 0.00431 -0.00534 -0.00103 -3.14053 D11 -3.14095 0.00003 0.00852 -0.00320 0.00532 -3.13562 D12 -0.00192 0.00003 0.00485 -0.00033 0.00453 0.00260 D13 0.00218 0.00006 0.00356 0.00231 0.00587 0.00805 D14 3.14120 0.00005 -0.00011 0.00518 0.00507 -3.13691 D15 3.11323 -0.00003 -0.00247 0.00005 -0.00242 3.11081 D16 -0.01750 -0.00001 -0.00097 0.00042 -0.00055 -0.01805 D17 -0.02573 -0.00003 0.00129 -0.00289 -0.00160 -0.02733 D18 3.12672 -0.00001 0.00279 -0.00252 0.00027 3.12699 D19 2.19600 0.00005 0.00437 0.00450 0.00888 2.20488 D20 -1.98938 0.00007 0.00450 0.00453 0.00903 -1.98035 D21 0.06144 0.00007 0.00364 0.00516 0.00880 0.07024 D22 -0.95600 0.00003 0.00294 0.00414 0.00708 -0.94892 D23 1.14180 0.00004 0.00306 0.00417 0.00723 1.14903 D24 -3.09056 0.00004 0.00220 0.00480 0.00700 -3.08356 D25 2.95468 -0.00001 -0.00013 0.00015 0.00002 2.95470 D26 0.86330 0.00001 -0.00009 0.00033 0.00023 0.86353 D27 -1.21064 0.00001 0.00049 -0.00016 0.00033 -1.21031 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.018439 0.001800 NO RMS Displacement 0.006678 0.001200 NO Predicted change in Energy=-3.102569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003355 0.019235 0.010177 2 6 0 0.017065 -0.000485 1.509133 3 6 0 1.121723 -0.008270 2.274091 4 6 0 1.110825 -0.033319 3.728378 5 6 0 2.209875 -0.034648 4.500037 6 6 0 2.193500 -0.022491 5.996322 7 8 0 2.983553 -1.115551 6.470330 8 1 0 3.103790 -0.995265 7.424897 9 1 0 2.610763 0.933090 6.360971 10 1 0 1.155670 -0.085131 6.362083 11 1 0 3.198693 -0.033109 4.041414 12 1 0 0.129682 -0.048844 4.206282 13 1 0 2.100998 0.002727 1.793032 14 1 0 -0.957364 -0.010610 2.000805 15 1 0 -0.514781 -0.861060 -0.395255 16 1 0 -0.532840 0.898779 -0.372476 17 1 0 1.017837 0.034551 -0.402158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499148 0.000000 3 C 2.525235 1.343686 0.000000 4 C 3.879984 2.474356 1.454544 0.000000 5 C 5.003048 3.708786 2.477823 1.342896 0.000000 6 C 6.374356 4.987206 3.873488 2.513140 1.496424 7 O 7.204367 5.887011 4.722383 3.492368 2.376759 8 H 8.100617 6.746386 5.606563 4.308306 3.205725 9 H 6.925770 5.580247 4.450391 3.180299 2.135486 10 H 6.456426 4.985450 4.088855 2.634596 2.140353 11 H 5.144298 4.066481 2.727243 2.111205 1.090000 12 H 4.198559 2.699933 2.172361 1.091455 2.100880 13 H 2.752989 2.103184 1.091109 2.174238 2.709452 14 H 2.210536 1.091493 2.096973 2.694890 4.034618 15 H 1.098981 2.156419 3.245121 4.509113 5.663091 16 H 1.098874 2.156739 3.250328 4.515246 5.668788 17 H 1.095184 2.157731 2.678607 4.132140 5.045519 6 7 8 9 10 6 C 0.000000 7 O 1.429562 0.000000 8 H 1.953392 0.969600 0.000000 9 H 1.104631 2.085152 2.256893 0.000000 10 H 1.102178 2.101105 2.398560 1.775970 0.000000 11 H 2.198225 2.667883 3.518907 2.580609 3.092274 12 H 2.732084 3.795834 4.483359 3.429670 2.387770 13 H 4.204384 4.889435 5.806848 4.689510 4.666647 14 H 5.088443 6.060395 6.847138 5.712543 4.846774 15 H 6.992156 7.709693 8.617822 7.657322 7.003863 16 H 6.988795 7.952769 8.809739 7.431199 7.012377 17 H 6.505842 7.240018 8.165446 7.006047 6.766703 11 12 13 14 15 11 H 0.000000 12 H 3.073476 0.000000 13 H 2.502288 3.116492 0.000000 14 H 4.630055 2.459118 3.065440 0.000000 15 H 5.844607 4.716903 3.518100 2.580746 0.000000 16 H 5.854501 4.722494 3.525540 2.576756 1.760079 17 H 4.950358 4.693984 2.448082 3.110898 1.775129 16 17 16 H 0.000000 17 H 1.775491 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 3.785391 -0.222788 -0.100507 2 6 0 2.418520 0.391322 -0.144992 3 6 0 1.269823 -0.254301 0.117984 4 6 0 -0.046907 0.361232 0.062860 5 6 0 -1.198783 -0.275105 0.330494 6 6 0 -2.547934 0.371901 0.309081 7 8 0 -3.403020 -0.383963 -0.551816 8 1 0 -4.307129 -0.058192 -0.423036 9 1 0 -2.962499 0.392010 1.332771 10 1 0 -2.458644 1.417940 -0.026517 11 1 0 -1.189309 -1.332178 0.596214 12 1 0 -0.078306 1.416323 -0.214758 13 1 0 1.304437 -1.310183 0.390807 14 1 0 2.372370 1.447646 -0.415927 15 1 0 4.285333 -0.153647 -1.076744 16 1 0 4.433641 0.297896 0.617952 17 1 0 3.743596 -1.279478 0.184252 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1231915 0.7792824 0.7679337 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 268.6797539680 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= 2.50D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556252/Gau-7061.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001638 -0.000045 0.000054 Ang= 0.19 deg. 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) = -309.832560098 A.U. after 9 cycles NFock= 9 Conv=0.51D-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 0.000018926 -0.000006307 0.000053942 2 6 0.000129491 -0.000037731 0.000018563 3 6 -0.000287539 0.000014750 -0.000077159 4 6 0.000282123 0.000126459 0.000071423 5 6 -0.000163754 -0.000028338 -0.000065616 6 6 0.000040213 -0.000051925 -0.000049723 7 8 -0.000001656 0.000075201 0.000012282 8 1 0.000010120 -0.000032239 0.000004238 9 1 -0.000030755 0.000042337 0.000010553 10 1 -0.000001039 -0.000020181 0.000010813 11 1 0.000027123 -0.000053826 0.000010975 12 1 -0.000062652 -0.000030736 -0.000010021 13 1 0.000064452 -0.000011750 0.000009114 14 1 -0.000027244 -0.000026667 0.000004887 15 1 -0.000001556 0.000023930 0.000023853 16 1 0.000004369 0.000028197 -0.000019781 17 1 -0.000000622 -0.000011175 -0.000008342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287539 RMS 0.000073772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143161 RMS 0.000036051 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.85D-06 DEPred=-3.10D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 7.5230D-01 7.3864D-02 Trust test= 1.24D+00 RLast= 2.46D-02 DXMaxT set to 4.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00392 0.00775 0.01197 0.01300 0.01665 Eigenvalues --- 0.01690 0.02081 0.02283 0.02873 0.03010 Eigenvalues --- 0.06483 0.07111 0.07227 0.07547 0.11263 Eigenvalues --- 0.13879 0.15783 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16197 0.17111 0.21009 Eigenvalues --- 0.21902 0.22000 0.22256 0.22316 0.32451 Eigenvalues --- 0.32763 0.33176 0.33449 0.33785 0.33825 Eigenvalues --- 0.34212 0.34645 0.34727 0.34871 0.35027 Eigenvalues --- 0.37897 0.41364 0.53500 0.56799 0.61010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.02386921D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66713 -0.59966 -0.06748 Iteration 1 RMS(Cart)= 0.00456253 RMS(Int)= 0.00001135 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83298 -0.00005 -0.00032 0.00004 -0.00028 2.83270 R2 2.07677 -0.00003 -0.00001 -0.00008 -0.00009 2.07668 R3 2.07657 0.00003 0.00000 0.00009 0.00010 2.07667 R4 2.06960 0.00000 0.00010 -0.00006 0.00004 2.06964 R5 2.53920 -0.00014 0.00042 -0.00050 -0.00008 2.53912 R6 2.06262 0.00003 -0.00009 0.00014 0.00005 2.06267 R7 2.74869 -0.00001 0.00078 -0.00054 0.00024 2.74893 R8 2.06190 0.00005 -0.00047 0.00044 -0.00002 2.06187 R9 2.53771 -0.00014 0.00047 -0.00052 -0.00005 2.53766 R10 2.06255 0.00005 -0.00050 0.00046 -0.00004 2.06251 R11 2.82783 -0.00001 -0.00052 0.00028 -0.00024 2.82760 R12 2.05980 0.00002 -0.00007 0.00011 0.00003 2.05983 R13 2.70148 -0.00002 -0.00028 0.00013 -0.00015 2.70133 R14 2.08745 0.00003 0.00009 0.00004 0.00013 2.08758 R15 2.08281 0.00001 0.00012 -0.00005 0.00007 2.08288 R16 1.83228 0.00000 -0.00007 0.00005 -0.00002 1.83226 A1 1.94190 -0.00003 0.00053 -0.00052 0.00001 1.94191 A2 1.94246 0.00002 -0.00059 0.00052 -0.00007 1.94239 A3 1.94783 0.00001 0.00020 -0.00004 0.00016 1.94799 A4 1.85732 0.00000 0.00003 -0.00001 0.00002 1.85734 A5 1.88497 0.00000 0.00005 -0.00002 0.00003 1.88501 A6 1.88567 -0.00001 -0.00024 0.00007 -0.00017 1.88550 A7 2.18563 -0.00003 0.00090 -0.00067 0.00024 2.18586 A8 2.02902 0.00001 0.00017 -0.00008 0.00009 2.02911 A9 2.06853 0.00002 -0.00107 0.00075 -0.00032 2.06821 A10 2.16898 0.00008 -0.00051 0.00061 0.00010 2.16908 A11 2.07921 -0.00000 0.00012 0.00004 0.00015 2.07936 A12 2.03500 -0.00008 0.00040 -0.00065 -0.00025 2.03475 A13 2.17536 0.00005 -0.00079 0.00064 -0.00015 2.17521 A14 2.03171 -0.00006 0.00058 -0.00068 -0.00010 2.03160 A15 2.07611 0.00001 0.00021 0.00005 0.00025 2.07636 A16 2.17196 0.00001 0.00081 -0.00040 0.00041 2.17237 A17 2.09517 0.00002 -0.00113 0.00077 -0.00036 2.09481 A18 2.01599 -0.00003 0.00031 -0.00036 -0.00006 2.01593 A19 1.89577 0.00001 0.00022 -0.00002 0.00021 1.89598 A20 1.91025 -0.00000 -0.00030 0.00016 -0.00014 1.91011 A21 1.91948 0.00000 0.00015 -0.00008 0.00008 1.91956 A22 1.92115 0.00000 0.00013 -0.00006 0.00008 1.92122 A23 1.94647 -0.00000 -0.00005 0.00006 0.00002 1.94649 A24 1.87057 -0.00001 -0.00018 -0.00007 -0.00025 1.87031 A25 1.87561 0.00006 -0.00054 0.00080 0.00026 1.87587 D1 2.09921 0.00002 0.00285 0.00072 0.00357 2.10278 D2 -1.04072 0.00001 0.00294 -0.00002 0.00291 -1.03781 D3 -2.11576 0.00002 0.00285 0.00071 0.00356 -2.11220 D4 1.02749 0.00001 0.00294 -0.00003 0.00291 1.03040 D5 -0.00764 0.00002 0.00228 0.00113 0.00341 -0.00423 D6 3.13561 0.00001 0.00236 0.00039 0.00275 3.13837 D7 -3.13671 -0.00002 -0.00037 -0.00078 -0.00116 -3.13787 D8 0.00275 -0.00001 0.00017 -0.00083 -0.00066 0.00209 D9 0.00319 -0.00001 -0.00046 -0.00003 -0.00049 0.00270 D10 -3.14053 -0.00001 0.00008 -0.00007 0.00001 -3.14052 D11 -3.13562 -0.00001 0.00508 -0.00322 0.00186 -3.13377 D12 0.00260 0.00001 0.00389 -0.00147 0.00242 0.00502 D13 0.00805 -0.00001 0.00455 -0.00318 0.00137 0.00942 D14 -3.13691 0.00001 0.00336 -0.00143 0.00193 -3.13498 D15 3.11081 0.00000 -0.00205 0.00139 -0.00066 3.11015 D16 -0.01805 0.00001 -0.00054 0.00072 0.00018 -0.01786 D17 -0.02733 -0.00002 -0.00084 -0.00040 -0.00123 -0.02857 D18 3.12699 -0.00001 0.00068 -0.00107 -0.00039 3.12660 D19 2.20488 0.00003 0.00671 0.00080 0.00751 2.21239 D20 -1.98035 0.00004 0.00683 0.00082 0.00765 -1.97270 D21 0.07024 0.00003 0.00652 0.00078 0.00731 0.07755 D22 -0.94892 0.00003 0.00525 0.00145 0.00670 -0.94222 D23 1.14903 0.00004 0.00537 0.00147 0.00684 1.15587 D24 -3.08356 0.00003 0.00506 0.00143 0.00650 -3.07707 D25 2.95470 0.00000 -0.00001 0.00048 0.00047 2.95518 D26 0.86353 -0.00000 0.00014 0.00033 0.00047 0.86399 D27 -1.21031 0.00001 0.00031 0.00042 0.00072 -1.20959 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.013265 0.001800 NO RMS Displacement 0.004563 0.001200 NO Predicted change in Energy=-1.002415D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003698 0.020601 0.009814 2 6 0 0.017063 -0.000094 1.508612 3 6 0 1.121331 -0.010472 2.274027 4 6 0 1.109886 -0.035035 3.728445 5 6 0 2.208749 -0.036885 4.500326 6 6 0 2.192678 -0.023410 5.996478 7 8 0 2.989749 -1.110783 6.471571 8 1 0 3.109110 -0.989108 7.426061 9 1 0 2.603804 0.935338 6.359988 10 1 0 1.155343 -0.092151 6.362659 11 1 0 3.197519 -0.036024 4.041553 12 1 0 0.128534 -0.050250 4.205877 13 1 0 2.100899 -0.001670 1.793548 14 1 0 -0.957467 -0.008035 2.000186 15 1 0 -0.519159 -0.856557 -0.396224 16 1 0 -0.527660 0.903355 -0.372335 17 1 0 1.018269 0.030777 -0.402522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499000 0.000000 3 C 2.525218 1.343642 0.000000 4 C 3.880072 2.474498 1.454670 0.000000 5 C 5.003024 3.708799 2.477818 1.342871 0.000000 6 C 6.374458 4.987463 3.873576 2.513274 1.496299 7 O 7.207692 5.890794 4.724516 3.495120 2.376768 8 H 8.103321 6.749452 5.608248 4.310397 3.205824 9 H 6.922572 5.576927 4.448299 3.177804 2.135329 10 H 6.457371 4.986575 4.089589 2.635226 2.140328 11 H 5.143794 4.066003 2.726785 2.110983 1.090018 12 H 4.198517 2.700033 2.172389 1.091432 2.100994 13 H 2.753262 2.103226 1.091096 2.174177 2.709155 14 H 2.210483 1.091520 2.096758 2.694727 4.034409 15 H 1.098933 2.156262 3.246122 4.510164 5.664763 16 H 1.098924 2.156596 3.249228 4.514258 5.666993 17 H 1.095207 2.157730 2.678850 4.132506 5.045764 6 7 8 9 10 6 C 0.000000 7 O 1.429481 0.000000 8 H 1.953491 0.969589 0.000000 9 H 1.104700 2.085190 2.257285 0.000000 10 H 1.102215 2.101076 2.398450 1.775888 0.000000 11 H 2.198089 2.665195 3.517254 2.582864 3.092113 12 H 2.732703 3.800612 4.487190 3.426156 2.389101 13 H 4.203989 4.889181 5.806611 4.688633 4.666802 14 H 5.088615 6.065464 6.851253 5.707931 4.847908 15 H 6.993914 7.716455 8.623807 7.655729 7.005054 16 H 6.987196 7.954117 8.810363 7.425043 7.013108 17 H 6.506102 7.241757 8.166914 7.004548 6.767686 11 12 13 14 15 11 H 0.000000 12 H 3.073414 0.000000 13 H 2.501457 3.116395 0.000000 14 H 4.629457 2.458913 3.065345 0.000000 15 H 5.846438 4.716881 3.520033 2.579706 0.000000 16 H 5.851649 4.722285 3.524122 2.577639 1.760095 17 H 4.950090 4.694202 2.448644 3.110955 1.775130 16 17 16 H 0.000000 17 H 1.775443 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 3.785984 -0.223617 -0.098249 2 6 0 2.419481 0.390805 -0.144687 3 6 0 1.270063 -0.254354 0.116047 4 6 0 -0.046342 0.362121 0.060334 5 6 0 -1.198618 -0.273519 0.327774 6 6 0 -2.547478 0.373818 0.306761 7 8 0 -3.405914 -0.386967 -0.546299 8 1 0 -4.309410 -0.059761 -0.416934 9 1 0 -2.958429 0.400702 1.331826 10 1 0 -2.458981 1.417762 -0.035624 11 1 0 -1.189390 -1.330516 0.593877 12 1 0 -0.076857 1.417004 -0.218083 13 1 0 1.303489 -1.310519 0.387869 14 1 0 2.374001 1.447450 -0.414594 15 1 0 4.288952 -0.150941 -1.072618 16 1 0 4.432052 0.294374 0.624188 17 1 0 3.743340 -1.281342 0.182607 --------------------------------------------------------------------- Rotational constants (GHZ): 15.1717751 0.7789727 0.7673892 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 268.6680969607 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= 2.50D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556252/Gau-7061.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001169 -0.000035 0.000048 Ang= 0.13 deg. 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) = -309.832561372 A.U. after 8 cycles NFock= 8 Conv=0.82D-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 0.000030499 0.000005147 -0.000026372 2 6 0.000083183 -0.000026818 0.000124172 3 6 -0.000224238 0.000042873 0.000014755 4 6 0.000245267 0.000035099 -0.000005672 5 6 -0.000120136 -0.000060444 -0.000173829 6 6 0.000003692 0.000005420 0.000062387 7 8 0.000001822 0.000047160 -0.000024062 8 1 -0.000004736 -0.000013485 -0.000004336 9 1 -0.000014417 0.000014991 0.000013240 10 1 0.000009941 -0.000010290 -0.000001024 11 1 0.000036381 -0.000028461 0.000044220 12 1 -0.000074564 -0.000000345 0.000009521 13 1 0.000068540 0.000002100 -0.000011569 14 1 -0.000028582 -0.000017564 -0.000022269 15 1 -0.000008168 0.000006325 0.000006072 16 1 0.000003147 0.000005925 -0.000013355 17 1 -0.000007632 -0.000007635 0.000008121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245267 RMS 0.000064366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119447 RMS 0.000035093 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.27D-06 DEPred=-1.00D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 7.5230D-01 5.8859D-02 Trust test= 1.27D+00 RLast= 1.96D-02 DXMaxT set to 4.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00248 0.00775 0.01252 0.01311 0.01662 Eigenvalues --- 0.01702 0.02103 0.02280 0.02906 0.03002 Eigenvalues --- 0.06487 0.07109 0.07228 0.07578 0.11264 Eigenvalues --- 0.13910 0.15945 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16057 0.16444 0.17261 0.20079 Eigenvalues --- 0.21885 0.22000 0.22298 0.22968 0.32513 Eigenvalues --- 0.33159 0.33292 0.33472 0.33811 0.33830 Eigenvalues --- 0.34228 0.34646 0.34760 0.34780 0.34911 Eigenvalues --- 0.40301 0.41528 0.53516 0.56808 0.58919 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.00996622D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91525 -0.89631 -0.07481 0.05587 Iteration 1 RMS(Cart)= 0.00326813 RMS(Int)= 0.00000639 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83270 0.00003 -0.00030 0.00029 -0.00000 2.83270 R2 2.07668 -0.00000 -0.00010 0.00006 -0.00004 2.07665 R3 2.07667 0.00001 0.00009 -0.00003 0.00006 2.07672 R4 2.06964 -0.00001 0.00004 -0.00005 -0.00001 2.06963 R5 2.53912 -0.00010 -0.00021 0.00003 -0.00018 2.53894 R6 2.06267 0.00002 0.00007 -0.00002 0.00005 2.06273 R7 2.74893 -0.00008 0.00019 -0.00023 -0.00004 2.74889 R8 2.06187 0.00007 0.00005 0.00011 0.00017 2.06204 R9 2.53766 -0.00012 -0.00018 -0.00002 -0.00020 2.53746 R10 2.06251 0.00007 0.00004 0.00014 0.00017 2.06268 R11 2.82760 0.00005 -0.00022 0.00027 0.00005 2.82765 R12 2.05983 0.00001 0.00005 -0.00000 0.00005 2.05988 R13 2.70133 -0.00004 -0.00019 -0.00005 -0.00023 2.70109 R14 2.08758 0.00001 0.00012 -0.00002 0.00011 2.08769 R15 2.08288 -0.00001 0.00005 -0.00005 0.00001 2.08289 R16 1.83226 -0.00001 -0.00003 -0.00001 -0.00004 1.83222 A1 1.94191 -0.00001 -0.00004 0.00007 0.00003 1.94194 A2 1.94239 0.00002 -0.00009 0.00015 0.00006 1.94245 A3 1.94799 -0.00001 0.00016 -0.00016 0.00000 1.94799 A4 1.85734 -0.00000 0.00004 -0.00008 -0.00004 1.85730 A5 1.88501 0.00001 0.00002 0.00002 0.00004 1.88505 A6 1.88550 -0.00000 -0.00010 -0.00000 -0.00010 1.88540 A7 2.18586 -0.00007 0.00004 -0.00021 -0.00017 2.18569 A8 2.02911 -0.00000 0.00009 -0.00013 -0.00004 2.02907 A9 2.06821 0.00007 -0.00013 0.00034 0.00021 2.06842 A10 2.16908 0.00006 0.00029 0.00010 0.00039 2.16947 A11 2.07936 -0.00001 0.00009 -0.00009 0.00000 2.07936 A12 2.03475 -0.00005 -0.00038 -0.00001 -0.00039 2.03436 A13 2.17521 0.00006 0.00009 0.00013 0.00022 2.17543 A14 2.03160 -0.00005 -0.00026 -0.00008 -0.00034 2.03127 A15 2.07636 -0.00000 0.00017 -0.00006 0.00012 2.07648 A16 2.17237 -0.00003 0.00023 -0.00017 0.00006 2.17243 A17 2.09481 0.00007 -0.00017 0.00048 0.00031 2.09512 A18 2.01593 -0.00004 -0.00006 -0.00032 -0.00038 2.01555 A19 1.89598 -0.00005 0.00003 -0.00025 -0.00022 1.89576 A20 1.91011 0.00003 -0.00006 0.00021 0.00015 1.91026 A21 1.91956 0.00001 0.00010 -0.00003 0.00006 1.91962 A22 1.92122 0.00001 0.00011 -0.00002 0.00009 1.92131 A23 1.94649 0.00002 -0.00000 0.00007 0.00007 1.94656 A24 1.87031 -0.00001 -0.00017 0.00002 -0.00015 1.87016 A25 1.87587 0.00002 0.00015 -0.00005 0.00010 1.87597 D1 2.10278 0.00000 0.00286 0.00020 0.00306 2.10583 D2 -1.03781 0.00001 0.00282 0.00019 0.00302 -1.03479 D3 -2.11220 0.00001 0.00283 0.00024 0.00307 -2.10913 D4 1.03040 0.00001 0.00279 0.00024 0.00303 1.03342 D5 -0.00423 0.00001 0.00275 0.00023 0.00298 -0.00125 D6 3.13837 0.00001 0.00271 0.00023 0.00294 3.14131 D7 -3.13787 0.00001 -0.00038 0.00042 0.00004 -3.13783 D8 0.00209 -0.00001 -0.00069 0.00033 -0.00036 0.00174 D9 0.00270 0.00000 -0.00034 0.00043 0.00008 0.00278 D10 -3.14052 -0.00001 -0.00065 0.00033 -0.00032 -3.14084 D11 -3.13377 -0.00002 0.00054 -0.00101 -0.00047 -3.13424 D12 0.00502 -0.00002 0.00158 -0.00208 -0.00050 0.00452 D13 0.00942 -0.00001 0.00084 -0.00092 -0.00009 0.00933 D14 -3.13498 -0.00001 0.00188 -0.00199 -0.00011 -3.13509 D15 3.11015 -0.00001 -0.00028 -0.00095 -0.00123 3.10892 D16 -0.01786 -0.00000 0.00030 -0.00042 -0.00012 -0.01798 D17 -0.02857 -0.00001 -0.00135 0.00015 -0.00120 -0.02977 D18 3.12660 -0.00001 -0.00077 0.00068 -0.00009 3.12651 D19 2.21239 0.00002 0.00639 0.00043 0.00682 2.21921 D20 -1.97270 0.00001 0.00651 0.00038 0.00689 -1.96581 D21 0.07755 0.00002 0.00631 0.00052 0.00683 0.08438 D22 -0.94222 0.00001 0.00583 -0.00008 0.00576 -0.93647 D23 1.15587 0.00001 0.00594 -0.00012 0.00582 1.16169 D24 -3.07707 0.00002 0.00575 0.00002 0.00577 -3.07130 D25 2.95518 0.00001 0.00045 0.00051 0.00096 2.95614 D26 0.86399 0.00001 0.00045 0.00041 0.00086 0.86485 D27 -1.20959 0.00000 0.00059 0.00035 0.00094 -1.20865 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.010567 0.001800 NO RMS Displacement 0.003268 0.001200 NO Predicted change in Energy=-5.002185D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004010 0.021286 0.009632 2 6 0 0.016721 0.000397 1.508431 3 6 0 1.120707 -0.010927 2.274072 4 6 0 1.109440 -0.035710 3.728465 5 6 0 2.208154 -0.039026 4.500365 6 6 0 2.192095 -0.024256 5.996534 7 8 0 2.994492 -1.107269 6.472247 8 1 0 3.112745 -0.984863 7.426760 9 1 0 2.598477 0.936852 6.359315 10 1 0 1.155148 -0.097743 6.362902 11 1 0 3.197121 -0.039409 4.041960 12 1 0 0.127895 -0.049778 4.205747 13 1 0 2.100485 -0.003163 1.793802 14 1 0 -0.958068 -0.006808 1.999563 15 1 0 -0.522033 -0.853797 -0.396715 16 1 0 -0.523809 0.906119 -0.372704 17 1 0 1.018764 0.027693 -0.402311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498998 0.000000 3 C 2.525022 1.343547 0.000000 4 C 3.880069 2.474649 1.454648 0.000000 5 C 5.002856 3.708855 2.477845 1.342764 0.000000 6 C 6.374384 4.987577 3.873600 2.513247 1.496327 7 O 7.209854 5.893514 4.726279 3.497142 2.376507 8 H 8.104958 6.751498 5.609542 4.311787 3.205726 9 H 6.920115 5.574360 4.446493 3.175607 2.135505 10 H 6.457811 4.987137 4.089897 2.635564 2.140400 11 H 5.143861 4.066362 2.727222 2.111092 1.090043 12 H 4.198544 2.700072 2.172223 1.091525 2.101046 13 H 2.753011 2.103217 1.091185 2.173971 2.708941 14 H 2.210476 1.091547 2.096825 2.695278 4.034849 15 H 1.098913 2.156267 3.246864 4.510885 5.665613 16 H 1.098956 2.156658 3.248204 4.513771 5.666015 17 H 1.095201 2.157723 2.678602 4.132257 5.045328 6 7 8 9 10 6 C 0.000000 7 O 1.429357 0.000000 8 H 1.953435 0.969568 0.000000 9 H 1.104756 2.085189 2.257631 0.000000 10 H 1.102218 2.101020 2.398117 1.775837 0.000000 11 H 2.197878 2.662269 3.515377 2.584877 3.091898 12 H 2.732854 3.804299 4.489838 3.422729 2.389743 13 H 4.203783 4.889391 5.806773 4.687806 4.666828 14 H 5.089166 6.069485 6.854384 5.704993 4.848988 15 H 6.994874 7.720934 8.627604 7.654276 7.005497 16 H 6.986338 7.955220 8.810901 7.420895 7.013916 17 H 6.505737 7.242319 8.167274 7.002974 6.767750 11 12 13 14 15 11 H 0.000000 12 H 3.073611 0.000000 13 H 2.501627 3.116210 0.000000 14 H 4.630124 2.459351 3.065468 0.000000 15 H 5.847835 4.717150 3.521299 2.578694 0.000000 16 H 5.850522 4.722358 3.522423 2.578694 1.760081 17 H 4.949877 4.694022 2.448262 3.110957 1.775137 16 17 16 H 0.000000 17 H 1.775399 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 3.786255 -0.224540 -0.097013 2 6 0 2.420163 0.390710 -0.144507 3 6 0 1.270368 -0.253846 0.115564 4 6 0 -0.045945 0.362693 0.058992 5 6 0 -1.198512 -0.272668 0.325299 6 6 0 -2.547109 0.375300 0.304816 7 8 0 -3.407956 -0.389274 -0.542196 8 1 0 -4.310889 -0.060586 -0.412815 9 1 0 -2.955384 0.407508 1.330857 10 1 0 -2.459062 1.417533 -0.042864 11 1 0 -1.190118 -1.329778 0.591083 12 1 0 -0.075834 1.417748 -0.219203 13 1 0 1.303116 -1.310153 0.387275 14 1 0 2.375563 1.447372 -0.414604 15 1 0 4.291175 -0.149600 -1.070178 16 1 0 4.431241 0.291199 0.628045 17 1 0 3.742527 -1.282945 0.181072 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2053112 0.7787783 0.7670142 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 268.6632156049 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= 2.49D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556252/Gau-7061.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000888 -0.000026 0.000041 Ang= 0.10 deg. 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) = -309.832562027 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 0.000015160 0.000018723 -0.000044061 2 6 -0.000002770 -0.000026040 0.000079363 3 6 -0.000019930 -0.000006668 0.000041210 4 6 0.000034714 0.000024260 -0.000036181 5 6 -0.000023138 -0.000006903 -0.000109655 6 6 -0.000012977 0.000000730 0.000051324 7 8 0.000014015 0.000013859 -0.000002562 8 1 -0.000002385 -0.000013960 0.000006835 9 1 -0.000002443 -0.000002484 -0.000006470 10 1 0.000004061 0.000000981 -0.000002284 11 1 0.000013805 -0.000008425 0.000032749 12 1 -0.000017700 0.000003948 0.000011483 13 1 0.000012918 0.000010345 -0.000013639 14 1 -0.000006767 -0.000002098 -0.000017749 15 1 -0.000003636 -0.000001146 0.000006459 16 1 -0.000000065 -0.000003258 -0.000005973 17 1 -0.000002863 -0.000001864 0.000009152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109655 RMS 0.000025704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055065 RMS 0.000015757 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.56D-07 DEPred=-5.00D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.74D-02 DXMaxT set to 4.47D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00223 0.00775 0.01170 0.01300 0.01677 Eigenvalues --- 0.01709 0.02137 0.02308 0.02912 0.03013 Eigenvalues --- 0.06487 0.07107 0.07229 0.07570 0.11275 Eigenvalues --- 0.13908 0.15439 0.15975 0.16000 0.16000 Eigenvalues --- 0.16002 0.16048 0.16333 0.16955 0.19543 Eigenvalues --- 0.21924 0.22002 0.22464 0.22638 0.32533 Eigenvalues --- 0.33151 0.33445 0.33556 0.33822 0.33886 Eigenvalues --- 0.34248 0.34612 0.34651 0.34814 0.34978 Eigenvalues --- 0.38882 0.41976 0.53547 0.56815 0.57681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.62547559D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33806 -0.19905 -0.33594 0.18171 0.01522 Iteration 1 RMS(Cart)= 0.00061359 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83270 0.00003 0.00006 0.00008 0.00014 2.83283 R2 2.07665 0.00000 -0.00002 0.00002 0.00000 2.07665 R3 2.07672 -0.00000 0.00003 -0.00003 0.00000 2.07673 R4 2.06963 -0.00001 -0.00003 0.00001 -0.00002 2.06961 R5 2.53894 -0.00001 -0.00018 0.00014 -0.00004 2.53890 R6 2.06273 -0.00000 0.00005 -0.00006 -0.00001 2.06272 R7 2.74889 -0.00006 -0.00021 0.00006 -0.00014 2.74874 R8 2.06204 0.00002 0.00018 -0.00011 0.00007 2.06211 R9 2.53746 -0.00002 -0.00020 0.00014 -0.00007 2.53739 R10 2.06268 0.00002 0.00019 -0.00011 0.00008 2.06276 R11 2.82765 0.00005 0.00014 0.00004 0.00018 2.82783 R12 2.05988 -0.00000 0.00004 -0.00004 -0.00000 2.05988 R13 2.70109 0.00001 -0.00001 -0.00001 -0.00003 2.70107 R14 2.08769 -0.00001 0.00003 -0.00003 -0.00001 2.08768 R15 2.08289 -0.00000 -0.00002 0.00001 -0.00002 2.08287 R16 1.83222 0.00000 0.00001 -0.00000 0.00000 1.83222 A1 1.94194 -0.00001 -0.00014 0.00007 -0.00007 1.94188 A2 1.94245 0.00001 0.00018 -0.00008 0.00010 1.94255 A3 1.94799 -0.00001 -0.00004 -0.00004 -0.00008 1.94791 A4 1.85730 -0.00000 -0.00002 0.00001 -0.00001 1.85729 A5 1.88505 0.00001 0.00001 0.00003 0.00004 1.88509 A6 1.88540 0.00000 0.00001 0.00001 0.00002 1.88542 A7 2.18569 -0.00004 -0.00028 0.00006 -0.00022 2.18547 A8 2.02907 -0.00000 -0.00005 0.00000 -0.00005 2.02902 A9 2.06842 0.00004 0.00033 -0.00006 0.00027 2.06869 A10 2.16947 0.00001 0.00028 -0.00017 0.00011 2.16958 A11 2.07936 -0.00001 -0.00001 -0.00009 -0.00010 2.07926 A12 2.03436 0.00000 -0.00027 0.00026 -0.00001 2.03434 A13 2.17543 0.00001 0.00027 -0.00014 0.00013 2.17556 A14 2.03127 -0.00000 -0.00029 0.00023 -0.00006 2.03121 A15 2.07648 -0.00001 0.00002 -0.00009 -0.00007 2.07641 A16 2.17243 -0.00002 -0.00015 0.00003 -0.00011 2.17232 A17 2.09512 0.00005 0.00037 0.00001 0.00038 2.09550 A18 2.01555 -0.00002 -0.00023 -0.00004 -0.00027 2.01528 A19 1.89576 -0.00001 -0.00010 0.00000 -0.00009 1.89567 A20 1.91026 -0.00000 0.00011 -0.00012 -0.00000 1.91026 A21 1.91962 -0.00000 -0.00002 0.00002 -0.00000 1.91962 A22 1.92131 0.00000 -0.00000 0.00003 0.00003 1.92134 A23 1.94656 0.00001 0.00004 0.00003 0.00007 1.94663 A24 1.87016 0.00000 -0.00004 0.00004 0.00000 1.87016 A25 1.87597 0.00002 0.00024 -0.00012 0.00011 1.87608 D1 2.10583 0.00000 0.00073 -0.00006 0.00066 2.10650 D2 -1.03479 -0.00000 0.00055 0.00004 0.00059 -1.03420 D3 -2.10913 0.00000 0.00073 -0.00006 0.00067 -2.10846 D4 1.03342 -0.00000 0.00056 0.00004 0.00060 1.03402 D5 -0.00125 0.00001 0.00084 -0.00013 0.00071 -0.00054 D6 3.14131 0.00000 0.00067 -0.00003 0.00064 -3.14124 D7 -3.13783 -0.00000 -0.00009 0.00006 -0.00003 -3.13786 D8 0.00174 -0.00000 -0.00025 0.00015 -0.00010 0.00164 D9 0.00278 -0.00000 0.00009 -0.00005 0.00004 0.00282 D10 -3.14084 -0.00000 -0.00008 0.00005 -0.00003 -3.14086 D11 -3.13424 -0.00001 -0.00130 -0.00003 -0.00133 -3.13557 D12 0.00452 -0.00001 -0.00092 -0.00006 -0.00098 0.00354 D13 0.00933 -0.00001 -0.00114 -0.00013 -0.00126 0.00807 D14 -3.13509 -0.00001 -0.00076 -0.00015 -0.00091 -3.13601 D15 3.10892 0.00001 0.00007 0.00015 0.00022 3.10914 D16 -0.01798 0.00000 0.00013 -0.00001 0.00013 -0.01785 D17 -0.02977 -0.00000 -0.00032 0.00017 -0.00014 -0.02991 D18 3.12651 -0.00000 -0.00025 0.00002 -0.00023 3.12628 D19 2.21921 0.00000 0.00142 -0.00003 0.00139 2.22061 D20 -1.96581 0.00000 0.00143 -0.00007 0.00137 -1.96445 D21 0.08438 0.00000 0.00145 -0.00008 0.00137 0.08575 D22 -0.93647 0.00001 0.00137 0.00012 0.00148 -0.93499 D23 1.16169 0.00000 0.00137 0.00008 0.00145 1.16314 D24 -3.07130 0.00000 0.00139 0.00007 0.00146 -3.06985 D25 2.95614 0.00001 0.00039 0.00035 0.00074 2.95688 D26 0.86485 0.00001 0.00031 0.00047 0.00079 0.86564 D27 -1.20865 0.00000 0.00033 0.00039 0.00072 -1.20793 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002490 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-7.711881D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004065 0.021086 0.009652 2 6 0 0.016519 0.000358 1.508526 3 6 0 1.120524 -0.010370 2.274111 4 6 0 1.109491 -0.034966 3.728433 5 6 0 2.208212 -0.039156 4.500260 6 6 0 2.192066 -0.024457 5.996522 7 8 0 2.995149 -1.107004 6.472100 8 1 0 3.112822 -0.985094 7.426748 9 1 0 2.597841 0.936882 6.359362 10 1 0 1.155153 -0.098592 6.362831 11 1 0 3.197329 -0.040343 4.042184 12 1 0 0.127954 -0.048461 4.205846 13 1 0 2.100265 -0.002289 1.793686 14 1 0 -0.958374 -0.007181 1.999436 15 1 0 -0.522095 -0.853962 -0.396622 16 1 0 -0.523489 0.905952 -0.372976 17 1 0 1.018913 0.027195 -0.402036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499069 0.000000 3 C 2.524925 1.343526 0.000000 4 C 3.880006 2.474637 1.454573 0.000000 5 C 5.002745 3.708848 2.477829 1.342729 0.000000 6 C 6.374327 4.987558 3.873596 2.513226 1.496422 7 O 7.209882 5.893687 4.726514 3.497524 2.376493 8 H 8.104942 6.751560 5.609725 4.312031 3.205847 9 H 6.919912 5.574129 4.446238 3.175131 2.135584 10 H 6.457725 4.987039 4.089819 2.635562 2.140476 11 H 5.144125 4.066772 2.727655 2.111287 1.090040 12 H 4.198598 2.700062 2.172152 1.091568 2.101009 13 H 2.752704 2.103169 1.091222 2.173924 2.708976 14 H 2.210504 1.091543 2.096968 2.695603 4.035147 15 H 1.098914 2.156283 3.246946 4.510977 5.665504 16 H 1.098956 2.156793 3.247998 4.513702 5.666026 17 H 1.095189 2.157721 2.678338 4.131930 5.044932 6 7 8 9 10 6 C 0.000000 7 O 1.429344 0.000000 8 H 1.953500 0.969568 0.000000 9 H 1.104753 2.085194 2.257989 0.000000 10 H 1.102210 2.101051 2.397973 1.775829 0.000000 11 H 2.197782 2.661416 3.514964 2.585279 3.091809 12 H 2.732702 3.804895 4.490093 3.421823 2.389611 13 H 4.203897 4.889659 5.807113 4.687752 4.666861 14 H 5.089428 6.069982 6.854683 5.704987 4.849183 15 H 6.994787 7.721034 8.627569 7.654047 7.005280 16 H 6.986444 7.955367 8.811045 7.420784 7.014132 17 H 6.505421 7.241937 8.166948 7.002645 6.767408 11 12 13 14 15 11 H 0.000000 12 H 3.073746 0.000000 13 H 2.502147 3.116192 0.000000 14 H 4.630744 2.459686 3.065555 0.000000 15 H 5.847999 4.717426 3.521302 2.578463 0.000000 16 H 5.850948 4.722381 3.521848 2.579006 1.760073 17 H 4.949863 4.693836 2.447731 3.110934 1.775154 16 17 16 H 0.000000 17 H 1.775405 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 3.786185 -0.224837 -0.097161 2 6 0 2.420181 0.390772 -0.144784 3 6 0 1.270442 -0.253533 0.116042 4 6 0 -0.045851 0.362873 0.059497 5 6 0 -1.198476 -0.272590 0.325134 6 6 0 -2.547091 0.375547 0.304333 7 8 0 -3.408081 -0.389778 -0.541833 8 1 0 -4.310927 -0.060557 -0.413204 9 1 0 -2.955166 0.408702 1.330419 10 1 0 -2.458997 1.417456 -0.044280 11 1 0 -1.190580 -1.329808 0.590496 12 1 0 -0.075743 1.418034 -0.218466 13 1 0 1.303309 -1.309715 0.388375 14 1 0 2.375861 1.447270 -0.415549 15 1 0 4.291114 -0.150081 -1.070336 16 1 0 4.431343 0.290740 0.627860 17 1 0 3.742093 -1.283201 0.180978 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2040344 0.7787788 0.7669937 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 268.6625579494 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= 2.49D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556252/Gau-7061.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000208 -0.000002 0.000006 Ang= 0.02 deg. 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) = -309.832562134 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001353 -0.000000209 -0.000010092 2 6 -0.000012591 -0.000003690 0.000005386 3 6 0.000024740 -0.000000022 0.000009607 4 6 -0.000020539 -0.000003690 -0.000009166 5 6 0.000002983 -0.000005120 -0.000012334 6 6 -0.000003055 0.000000263 0.000011100 7 8 0.000007267 0.000006874 -0.000005441 8 1 -0.000006026 -0.000004319 0.000003429 9 1 0.000002099 0.000000229 -0.000002154 10 1 0.000001665 0.000000135 0.000001169 11 1 0.000000069 0.000002129 0.000005410 12 1 0.000006793 0.000003231 0.000001906 13 1 -0.000007341 0.000003344 -0.000002637 14 1 0.000001814 0.000001321 -0.000001689 15 1 0.000000868 -0.000000120 0.000001903 16 1 -0.000000412 -0.000000617 0.000001830 17 1 0.000000312 0.000000262 0.000001772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024740 RMS 0.000006633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008993 RMS 0.000003140 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.07D-07 DEPred=-7.71D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 4.71D-03 DXMaxT set to 4.47D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00224 0.00775 0.00962 0.01292 0.01682 Eigenvalues --- 0.01710 0.02182 0.02356 0.02940 0.03023 Eigenvalues --- 0.06495 0.07106 0.07228 0.07575 0.11277 Eigenvalues --- 0.13902 0.14679 0.15971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16079 0.16262 0.17126 0.20448 Eigenvalues --- 0.21920 0.21981 0.22048 0.22649 0.32532 Eigenvalues --- 0.32678 0.33186 0.33453 0.33818 0.33840 Eigenvalues --- 0.34218 0.34645 0.34719 0.34866 0.35084 Eigenvalues --- 0.37311 0.41781 0.53536 0.56791 0.59940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.52384200D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.18193 -0.14831 -0.07570 0.04208 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00012570 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83283 0.00000 0.00004 -0.00002 0.00002 2.83285 R2 2.07665 -0.00000 0.00000 -0.00001 -0.00000 2.07664 R3 2.07673 -0.00000 -0.00000 0.00000 -0.00000 2.07672 R4 2.06961 -0.00000 -0.00001 0.00000 -0.00000 2.06961 R5 2.53890 0.00001 -0.00001 0.00002 0.00001 2.53890 R6 2.06272 -0.00000 -0.00000 -0.00001 -0.00001 2.06271 R7 2.74874 -0.00001 -0.00004 0.00001 -0.00003 2.74872 R8 2.06211 -0.00001 0.00002 -0.00003 -0.00001 2.06210 R9 2.53739 0.00000 -0.00002 0.00002 0.00000 2.53739 R10 2.06276 -0.00001 0.00002 -0.00003 -0.00001 2.06275 R11 2.82783 0.00001 0.00004 -0.00001 0.00004 2.82786 R12 2.05988 -0.00000 -0.00000 -0.00001 -0.00001 2.05987 R13 2.70107 -0.00000 -0.00001 -0.00000 -0.00001 2.70106 R14 2.08768 0.00000 -0.00000 0.00000 0.00000 2.08768 R15 2.08287 -0.00000 -0.00001 0.00000 -0.00000 2.08287 R16 1.83222 0.00000 -0.00000 0.00000 0.00000 1.83222 A1 1.94188 -0.00000 -0.00001 -0.00001 -0.00002 1.94186 A2 1.94255 -0.00000 0.00002 -0.00003 -0.00000 1.94255 A3 1.94791 -0.00000 -0.00002 0.00001 -0.00002 1.94789 A4 1.85729 0.00000 -0.00000 0.00002 0.00001 1.85730 A5 1.88509 0.00000 0.00001 0.00001 0.00001 1.88510 A6 1.88542 0.00000 0.00001 0.00001 0.00001 1.88544 A7 2.18547 -0.00000 -0.00006 0.00002 -0.00004 2.18543 A8 2.02902 0.00000 -0.00001 0.00002 0.00000 2.02902 A9 2.06869 0.00000 0.00007 -0.00003 0.00004 2.06873 A10 2.16958 -0.00001 0.00003 -0.00005 -0.00002 2.16956 A11 2.07926 -0.00000 -0.00002 -0.00001 -0.00003 2.07923 A12 2.03434 0.00001 -0.00001 0.00005 0.00005 2.03439 A13 2.17556 -0.00000 0.00004 -0.00003 0.00000 2.17556 A14 2.03121 0.00001 -0.00002 0.00005 0.00003 2.03124 A15 2.07641 -0.00000 -0.00002 -0.00001 -0.00003 2.07638 A16 2.17232 -0.00000 -0.00004 0.00002 -0.00001 2.17231 A17 2.09550 0.00001 0.00009 -0.00003 0.00006 2.09556 A18 2.01528 -0.00000 -0.00006 0.00001 -0.00005 2.01523 A19 1.89567 -0.00000 -0.00003 0.00001 -0.00003 1.89564 A20 1.91026 0.00000 0.00001 -0.00001 0.00000 1.91027 A21 1.91962 0.00000 -0.00000 0.00000 0.00000 1.91963 A22 1.92134 0.00000 0.00000 -0.00000 0.00000 1.92134 A23 1.94663 0.00000 0.00001 -0.00001 0.00000 1.94664 A24 1.87016 0.00000 0.00001 0.00001 0.00001 1.87018 A25 1.87608 0.00000 0.00001 0.00000 0.00001 1.87610 D1 2.10650 -0.00000 0.00007 -0.00002 0.00005 2.10655 D2 -1.03420 -0.00000 0.00009 -0.00006 0.00003 -1.03417 D3 -2.10846 -0.00000 0.00008 -0.00002 0.00005 -2.10841 D4 1.03402 -0.00000 0.00009 -0.00006 0.00003 1.03405 D5 -0.00054 0.00000 0.00009 -0.00003 0.00006 -0.00048 D6 -3.14124 -0.00000 0.00010 -0.00006 0.00004 -3.14120 D7 -3.13786 0.00000 0.00004 -0.00002 0.00003 -3.13783 D8 0.00164 0.00000 -0.00000 0.00001 0.00001 0.00165 D9 0.00282 0.00000 0.00003 0.00002 0.00005 0.00287 D10 -3.14086 0.00000 -0.00002 0.00005 0.00003 -3.14083 D11 -3.13557 -0.00000 -0.00034 0.00011 -0.00023 -3.13580 D12 0.00354 -0.00000 -0.00030 0.00005 -0.00025 0.00330 D13 0.00807 -0.00000 -0.00029 0.00008 -0.00021 0.00786 D14 -3.13601 -0.00000 -0.00025 0.00002 -0.00023 -3.13623 D15 3.10914 -0.00000 0.00003 -0.00004 -0.00001 3.10912 D16 -0.01785 0.00000 0.00001 0.00001 0.00003 -0.01783 D17 -0.02991 0.00000 -0.00001 0.00002 0.00000 -0.02991 D18 3.12628 0.00000 -0.00003 0.00007 0.00004 3.12632 D19 2.22061 0.00000 0.00017 0.00001 0.00017 2.22078 D20 -1.96445 -0.00000 0.00016 0.00000 0.00016 -1.96429 D21 0.08575 0.00000 0.00017 0.00001 0.00018 0.08593 D22 -0.93499 -0.00000 0.00018 -0.00004 0.00014 -0.93485 D23 1.16314 -0.00000 0.00017 -0.00005 0.00013 1.16327 D24 -3.06985 0.00000 0.00019 -0.00004 0.00015 -3.06970 D25 2.95688 0.00000 0.00015 0.00031 0.00046 2.95734 D26 0.86564 0.00001 0.00015 0.00032 0.00047 0.86611 D27 -1.20793 0.00000 0.00013 0.00032 0.00045 -1.20748 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-5.615773D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3435 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4546 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0912 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3427 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4964 -DE/DX = 0.0 ! ! R12 R(5,11) 1.09 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4293 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2614 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2999 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6068 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4148 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0076 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0269 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2185 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2543 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5272 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.3077 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.133 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.5592 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6504 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.3797 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.9698 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.4647 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0632 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4672 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6138 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.45 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9863 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0846 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5338 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1526 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4916 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.6934 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.2554 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.8061 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.2451 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.0307 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.9796 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.786 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.094 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.1617 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -179.9583 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.6549 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 0.2029 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) 0.4623 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) -179.6799 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.1404 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -1.0229 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -1.714 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 179.1227 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 127.2313 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.5546 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.9128 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.5707 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.6433 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.8892 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.4168 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.5975 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.2091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004065 0.021086 0.009652 2 6 0 0.016519 0.000358 1.508526 3 6 0 1.120524 -0.010370 2.274111 4 6 0 1.109491 -0.034966 3.728433 5 6 0 2.208212 -0.039156 4.500260 6 6 0 2.192066 -0.024457 5.996522 7 8 0 2.995149 -1.107004 6.472100 8 1 0 3.112822 -0.985094 7.426748 9 1 0 2.597841 0.936882 6.359362 10 1 0 1.155153 -0.098592 6.362831 11 1 0 3.197329 -0.040343 4.042184 12 1 0 0.127954 -0.048461 4.205846 13 1 0 2.100265 -0.002289 1.793686 14 1 0 -0.958374 -0.007181 1.999436 15 1 0 -0.522095 -0.853962 -0.396622 16 1 0 -0.523489 0.905952 -0.372976 17 1 0 1.018913 0.027195 -0.402036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499069 0.000000 3 C 2.524925 1.343526 0.000000 4 C 3.880006 2.474637 1.454573 0.000000 5 C 5.002745 3.708848 2.477829 1.342729 0.000000 6 C 6.374327 4.987558 3.873596 2.513226 1.496422 7 O 7.209882 5.893687 4.726514 3.497524 2.376493 8 H 8.104942 6.751560 5.609725 4.312031 3.205847 9 H 6.919912 5.574129 4.446238 3.175131 2.135584 10 H 6.457725 4.987039 4.089819 2.635562 2.140476 11 H 5.144125 4.066772 2.727655 2.111287 1.090040 12 H 4.198598 2.700062 2.172152 1.091568 2.101009 13 H 2.752704 2.103169 1.091222 2.173924 2.708976 14 H 2.210504 1.091543 2.096968 2.695603 4.035147 15 H 1.098914 2.156283 3.246946 4.510977 5.665504 16 H 1.098956 2.156793 3.247998 4.513702 5.666026 17 H 1.095189 2.157721 2.678338 4.131930 5.044932 6 7 8 9 10 6 C 0.000000 7 O 1.429344 0.000000 8 H 1.953500 0.969568 0.000000 9 H 1.104753 2.085194 2.257989 0.000000 10 H 1.102210 2.101051 2.397973 1.775829 0.000000 11 H 2.197782 2.661416 3.514964 2.585279 3.091809 12 H 2.732702 3.804895 4.490093 3.421823 2.389611 13 H 4.203897 4.889659 5.807113 4.687752 4.666861 14 H 5.089428 6.069982 6.854683 5.704987 4.849183 15 H 6.994787 7.721034 8.627569 7.654047 7.005280 16 H 6.986444 7.955367 8.811045 7.420784 7.014132 17 H 6.505421 7.241937 8.166948 7.002645 6.767408 11 12 13 14 15 11 H 0.000000 12 H 3.073746 0.000000 13 H 2.502147 3.116192 0.000000 14 H 4.630744 2.459686 3.065555 0.000000 15 H 5.847999 4.717426 3.521302 2.578463 0.000000 16 H 5.850948 4.722381 3.521848 2.579006 1.760073 17 H 4.949863 4.693836 2.447731 3.110934 1.775154 16 17 16 H 0.000000 17 H 1.775405 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 3.786185 -0.224837 -0.097161 2 6 0 2.420181 0.390772 -0.144784 3 6 0 1.270442 -0.253533 0.116042 4 6 0 -0.045851 0.362873 0.059497 5 6 0 -1.198476 -0.272590 0.325134 6 6 0 -2.547091 0.375547 0.304333 7 8 0 -3.408081 -0.389778 -0.541833 8 1 0 -4.310927 -0.060557 -0.413204 9 1 0 -2.955166 0.408702 1.330419 10 1 0 -2.458997 1.417456 -0.044280 11 1 0 -1.190580 -1.329808 0.590496 12 1 0 -0.075743 1.418034 -0.218466 13 1 0 1.303309 -1.309715 0.388375 14 1 0 2.375861 1.447270 -0.415549 15 1 0 4.291114 -0.150081 -1.070336 16 1 0 4.431343 0.290740 0.627860 17 1 0 3.742093 -1.283201 0.180978 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2040344 0.7787788 0.7669937 ********************************************************************** 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 -- -19.13803 -10.23200 -10.18836 -10.18643 -10.18283 Alpha occ. eigenvalues -- -10.18263 -10.18153 -1.00919 -0.80852 -0.76742 Alpha occ. eigenvalues -- -0.70502 -0.64498 -0.55642 -0.55185 -0.50507 Alpha occ. eigenvalues -- -0.47277 -0.44876 -0.41711 -0.41049 -0.40199 Alpha occ. eigenvalues -- -0.37102 -0.36408 -0.34632 -0.32622 -0.30813 Alpha occ. eigenvalues -- -0.26471 -0.21397 Alpha virt. eigenvalues -- -0.01736 0.07592 0.09798 0.10803 0.11821 Alpha virt. eigenvalues -- 0.13683 0.15252 0.15965 0.17194 0.17379 Alpha virt. eigenvalues -- 0.19232 0.19337 0.22066 0.25089 0.29766 Alpha virt. eigenvalues -- 0.35413 0.39160 0.43197 0.49296 0.51641 Alpha virt. eigenvalues -- 0.52954 0.53817 0.58638 0.58757 0.59936 Alpha virt. eigenvalues -- 0.61417 0.62415 0.65120 0.69457 0.71834 Alpha virt. eigenvalues -- 0.73055 0.74956 0.77009 0.77757 0.81633 Alpha virt. eigenvalues -- 0.84751 0.85993 0.87245 0.87693 0.89410 Alpha virt. eigenvalues -- 0.89984 0.91423 0.92370 0.95071 0.98674 Alpha virt. eigenvalues -- 1.00072 1.03181 1.06102 1.10970 1.16694 Alpha virt. eigenvalues -- 1.20033 1.25931 1.31805 1.33981 1.35985 Alpha virt. eigenvalues -- 1.40840 1.41652 1.44709 1.55073 1.61049 Alpha virt. eigenvalues -- 1.65286 1.68909 1.76806 1.77674 1.82795 Alpha virt. eigenvalues -- 1.84792 1.90581 1.91942 1.95309 2.00211 Alpha virt. eigenvalues -- 2.03732 2.05878 2.12178 2.13358 2.20918 Alpha virt. eigenvalues -- 2.22767 2.28549 2.30352 2.34961 2.35346 Alpha virt. eigenvalues -- 2.41241 2.45459 2.48864 2.50435 2.54565 Alpha virt. eigenvalues -- 2.69506 2.75130 2.82605 2.86664 3.02895 Alpha virt. eigenvalues -- 3.04196 3.71328 4.09953 4.14216 4.20385 Alpha virt. eigenvalues -- 4.31755 4.39585 4.50906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100542 0.361666 -0.017718 0.004207 -0.000229 0.000002 2 C 0.361666 4.902291 0.647551 -0.017185 0.003365 -0.000251 3 C -0.017718 0.647551 4.811241 0.426139 -0.018752 0.003796 4 C 0.004207 -0.017185 0.426139 4.837358 0.616808 -0.008644 5 C -0.000229 0.003365 -0.018752 0.616808 4.956345 0.374579 6 C 0.000002 -0.000251 0.003796 -0.008644 0.374579 4.854001 7 O -0.000000 0.000001 -0.000059 0.000323 -0.046960 0.228228 8 H 0.000000 -0.000000 0.000004 -0.000093 0.006297 -0.018178 9 H -0.000000 0.000007 -0.000250 -0.001285 -0.033331 0.352389 10 H -0.000000 0.000002 0.000324 -0.001784 -0.052305 0.361152 11 H -0.000005 0.000423 -0.008902 -0.046362 0.360211 -0.052228 12 H 0.000098 -0.006332 -0.052543 0.359421 -0.052973 -0.010403 13 H -0.009853 -0.053562 0.362032 -0.052996 -0.005831 0.000115 14 H -0.057165 0.364852 -0.047367 -0.010416 0.000473 -0.000004 15 H 0.367288 -0.030356 -0.001031 -0.000104 0.000004 -0.000000 16 H 0.367125 -0.030522 -0.000987 -0.000112 0.000004 -0.000000 17 H 0.374032 -0.035767 -0.005453 0.000180 0.000006 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000005 0.000098 2 C 0.000001 -0.000000 0.000007 0.000002 0.000423 -0.006332 3 C -0.000059 0.000004 -0.000250 0.000324 -0.008902 -0.052543 4 C 0.000323 -0.000093 -0.001285 -0.001784 -0.046362 0.359421 5 C -0.046960 0.006297 -0.033331 -0.052305 0.360211 -0.052973 6 C 0.228228 -0.018178 0.352389 0.361152 -0.052228 -0.010403 7 O 8.281254 0.225067 -0.041398 -0.037462 0.003398 0.000037 8 H 0.225067 0.406452 -0.005687 -0.002206 -0.000190 -0.000013 9 H -0.041398 -0.005687 0.661865 -0.055900 -0.002832 0.000134 10 H -0.037462 -0.002206 -0.055900 0.649574 0.005775 0.007729 11 H 0.003398 -0.000190 -0.002832 0.005775 0.595507 0.006333 12 H 0.000037 -0.000013 0.000134 0.007729 0.006333 0.618541 13 H -0.000001 0.000000 -0.000000 0.000011 0.005176 0.005410 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000014 0.005970 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 16 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 17 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 13 14 15 16 17 1 C -0.009853 -0.057165 0.367288 0.367125 0.374032 2 C -0.053562 0.364852 -0.030356 -0.030522 -0.035767 3 C 0.362032 -0.047367 -0.001031 -0.000987 -0.005453 4 C -0.052996 -0.010416 -0.000104 -0.000112 0.000180 5 C -0.005831 0.000473 0.000004 0.000004 0.000006 6 C 0.000115 -0.000004 -0.000000 -0.000000 -0.000000 7 O -0.000001 0.000000 -0.000000 0.000000 -0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H 0.000011 -0.000000 -0.000000 0.000000 -0.000000 11 H 0.005176 0.000014 0.000000 0.000000 0.000000 12 H 0.005410 0.005970 -0.000001 0.000001 0.000012 13 H 0.617425 0.006634 0.000111 0.000127 0.006538 14 H 0.006634 0.610464 -0.000691 -0.000711 0.004634 15 H 0.000111 -0.000691 0.571159 -0.036671 -0.028019 16 H 0.000127 -0.000711 -0.036671 0.572829 -0.028201 17 H 0.006538 0.004634 -0.028019 -0.028201 0.557268 Mulliken charges: 1 1 C -0.489991 2 C -0.106182 3 C -0.098027 4 C -0.105456 5 C -0.107713 6 C -0.084554 7 O -0.612430 8 H 0.388546 9 H 0.126286 10 H 0.125089 11 H 0.133681 12 H 0.118578 13 H 0.118664 14 H 0.123313 15 H 0.158310 16 H 0.157117 17 H 0.154769 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019795 2 C 0.017131 3 C 0.020637 4 C 0.013122 5 C 0.025967 6 C 0.166822 7 O -0.223884 Electronic spatial extent (au): = 1482.4259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0606 Y= 1.1453 Z= 0.9635 Tot= 1.4979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9972 YY= -41.8203 ZZ= -45.9250 XY= -3.6905 XZ= -3.3030 YZ= -1.7482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2503 YY= -1.5728 ZZ= -5.6775 XY= -3.6905 XZ= -3.3030 YZ= -1.7482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.1421 YYY= -1.0845 ZZZ= -1.9561 XYY= -1.7145 XXY= 13.7033 XXZ= 4.7004 XZZ= -3.7435 YZZ= -0.2631 YYZ= -0.2774 XYZ= 1.3914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1402.1133 YYYY= -112.6611 ZZZZ= -81.6369 XXXY= -32.2883 XXXZ= -3.8081 YYYX= 2.2280 YYYZ= -2.9577 ZZZX= 2.4243 ZZZY= 0.2395 XXYY= -311.4699 XXZZ= -306.2211 YYZZ= -33.7216 XXYZ= -7.3317 YYXZ= 2.2259 ZZXY= 1.1638 N-N= 2.686625579494D+02 E-N=-1.257410247682D+03 KE= 3.068760144430D+02 B after Tr= -0.004689 0.001687 0.000113 Rot= 0.999996 0.000656 -0.000326 0.002561 Ang= 0.31 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 O,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,6,B9,5,A8,4,D7,0 H,5,B10,6,A9,7,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.49906933 B2=1.34352569 B3=1.45457258 B4=1.34272884 B5=1.49642158 B6=1.42934361 B7=0.96956827 B8=1.10475284 B9=1.10220991 B10=1.09004048 B11=1.09156786 B12=1.09122182 B13=1.0915431 B14=1.09891355 B15=1.09895635 B16=1.09518923 A1=125.2184677 A2=124.30772411 A3=124.65037328 A4=124.46471492 A5=108.61378405 A6=107.49160443 A7=109.45001881 A8=109.9862678 A9=115.46721789 A10=118.96978806 A11=116.55918557 A12=116.25431884 A13=111.26144055 A14=111.29991678 A15=111.60679924 D1=-179.78604961 D2=-179.65488033 D3=178.1404195 D4=127.23134165 D5=169.41677647 D6=-112.55463513 D7=4.9128359 D8=-53.57074329 D9=-1.71397867 D10=0.46230458 D11=-179.94882222 D12=120.69343694 D13=-120.80609991 D14=-0.03073051 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\23-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10O hexa-2,4-die n-1-ol s-trans\\0,1\C,0.004065065,0.0210857404,0.0096516571\C,0.016519 1452,0.0003575687,1.5085259291\C,1.1205237305,-0.0103700975,2.27411072 83\C,1.1094914619,-0.0349662266,3.7284334982\C,2.2082120339,-0.0391556 117,4.500260101\C,2.1920660281,-0.0244568459,5.9965223789\O,2.99514862 56,-1.1070036437,6.4720998416\H,3.1128222477,-0.9850942671,7.426748287 5\H,2.5978410894,0.9368822956,6.3593618503\H,1.1551531116,-0.098592331 5,6.3628312977\H,3.197329279,-0.0403428407,4.0421837934\H,0.1279539338 ,-0.0484608154,4.2058456463\H,2.1002646481,-0.0022888332,1.7936864431\ H,-0.9583741778,-0.0071806883,1.9994358219\H,-0.5220946169,-0.85396203 85,-0.3966221096\H,-0.5234893933,0.9059516466,-0.3729756709\H,1.018912 7273,0.0271950804,-0.4020355431\\Version=ES64L-G16RevC.01\State=1-A\HF =-309.8325621\RMSD=9.068e-09\RMSF=6.633e-06\Dipole=-0.2852091,0.473756 8,0.2036851\Quadrupole=-1.1210666,-5.1279586,6.2490251,1.413568,1.1609 237,1.6496445\PG=C01 [X(C6H10O1)]\\@ The archive entry for this job was punched. SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 12 minutes 40.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 5.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 07:37:22 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556252/Gau-7061.chk" --------------------------------- C6H10O hexa-2,4-dien-1-ol s-trans --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.004065065,0.0210857404,0.0096516571 C,0,0.0165191452,0.0003575687,1.5085259291 C,0,1.1205237305,-0.0103700975,2.2741107283 C,0,1.1094914619,-0.0349662266,3.7284334982 C,0,2.2082120339,-0.0391556117,4.500260101 C,0,2.1920660281,-0.0244568459,5.9965223789 O,0,2.9951486256,-1.1070036437,6.4720998416 H,0,3.1128222477,-0.9850942671,7.4267482875 H,0,2.5978410894,0.9368822956,6.3593618503 H,0,1.1551531116,-0.0985923315,6.3628312977 H,0,3.197329279,-0.0403428407,4.0421837934 H,0,0.1279539338,-0.0484608154,4.2058456463 H,0,2.1002646481,-0.0022888332,1.7936864431 H,0,-0.9583741778,-0.0071806883,1.9994358219 H,0,-0.5220946169,-0.8539620385,-0.3966221096 H,0,-0.5234893933,0.9059516466,-0.3729756709 H,0,1.0189127273,0.0271950804,-0.4020355431 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.099 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3435 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4546 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3427 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0916 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4964 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.09 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4293 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.1048 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(7,8) 0.9696 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.2614 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.2999 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.6068 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.4148 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.0076 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.0269 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.2185 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.2543 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 118.5272 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.3077 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.133 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 116.5592 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 124.6504 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 116.3797 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 118.9698 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.4647 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.0632 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 115.4672 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 108.6138 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 109.45 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 109.9863 calculate D2E/DX2 analytically ! ! A22 A(7,6,9) 110.0846 calculate D2E/DX2 analytically ! ! A23 A(7,6,10) 111.5338 calculate D2E/DX2 analytically ! ! A24 A(9,6,10) 107.1526 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 107.4916 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 120.6934 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -59.2554 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -120.8061 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 59.2451 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -0.0307 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -179.9796 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.786 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) 0.094 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.1617 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,13) -179.9583 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -179.6549 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) 0.2029 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,5) 0.4623 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,12) -179.6799 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 178.1404 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,11) -1.0229 calculate D2E/DX2 analytically ! ! D17 D(12,4,5,6) -1.714 calculate D2E/DX2 analytically ! ! D18 D(12,4,5,11) 179.1227 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 127.2313 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,9) -112.5546 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,10) 4.9128 calculate D2E/DX2 analytically ! ! D22 D(11,5,6,7) -53.5707 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,9) 66.6433 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,10) -175.8892 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) 169.4168 calculate D2E/DX2 analytically ! ! D26 D(9,6,7,8) 49.5975 calculate D2E/DX2 analytically ! ! D27 D(10,6,7,8) -69.2091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004065 0.021086 0.009652 2 6 0 0.016519 0.000358 1.508526 3 6 0 1.120524 -0.010370 2.274111 4 6 0 1.109491 -0.034966 3.728433 5 6 0 2.208212 -0.039156 4.500260 6 6 0 2.192066 -0.024457 5.996522 7 8 0 2.995149 -1.107004 6.472100 8 1 0 3.112822 -0.985094 7.426748 9 1 0 2.597841 0.936882 6.359362 10 1 0 1.155153 -0.098592 6.362831 11 1 0 3.197329 -0.040343 4.042184 12 1 0 0.127954 -0.048461 4.205846 13 1 0 2.100265 -0.002289 1.793686 14 1 0 -0.958374 -0.007181 1.999436 15 1 0 -0.522095 -0.853962 -0.396622 16 1 0 -0.523489 0.905952 -0.372976 17 1 0 1.018913 0.027195 -0.402036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499069 0.000000 3 C 2.524925 1.343526 0.000000 4 C 3.880006 2.474637 1.454573 0.000000 5 C 5.002745 3.708848 2.477829 1.342729 0.000000 6 C 6.374327 4.987558 3.873596 2.513226 1.496422 7 O 7.209882 5.893687 4.726514 3.497524 2.376493 8 H 8.104942 6.751560 5.609725 4.312031 3.205847 9 H 6.919912 5.574129 4.446238 3.175131 2.135584 10 H 6.457725 4.987039 4.089819 2.635562 2.140476 11 H 5.144125 4.066772 2.727655 2.111287 1.090040 12 H 4.198598 2.700062 2.172152 1.091568 2.101009 13 H 2.752704 2.103169 1.091222 2.173924 2.708976 14 H 2.210504 1.091543 2.096968 2.695603 4.035147 15 H 1.098914 2.156283 3.246946 4.510977 5.665504 16 H 1.098956 2.156793 3.247998 4.513702 5.666026 17 H 1.095189 2.157721 2.678338 4.131930 5.044932 6 7 8 9 10 6 C 0.000000 7 O 1.429344 0.000000 8 H 1.953500 0.969568 0.000000 9 H 1.104753 2.085194 2.257989 0.000000 10 H 1.102210 2.101051 2.397973 1.775829 0.000000 11 H 2.197782 2.661416 3.514964 2.585279 3.091809 12 H 2.732702 3.804895 4.490093 3.421823 2.389611 13 H 4.203897 4.889659 5.807113 4.687752 4.666861 14 H 5.089428 6.069982 6.854683 5.704987 4.849183 15 H 6.994787 7.721034 8.627569 7.654047 7.005280 16 H 6.986444 7.955367 8.811045 7.420784 7.014132 17 H 6.505421 7.241937 8.166948 7.002645 6.767408 11 12 13 14 15 11 H 0.000000 12 H 3.073746 0.000000 13 H 2.502147 3.116192 0.000000 14 H 4.630744 2.459686 3.065555 0.000000 15 H 5.847999 4.717426 3.521302 2.578463 0.000000 16 H 5.850948 4.722381 3.521848 2.579006 1.760073 17 H 4.949863 4.693836 2.447731 3.110934 1.775154 16 17 16 H 0.000000 17 H 1.775405 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 3.786185 -0.224837 -0.097161 2 6 0 2.420181 0.390772 -0.144784 3 6 0 1.270442 -0.253533 0.116042 4 6 0 -0.045851 0.362873 0.059497 5 6 0 -1.198476 -0.272590 0.325134 6 6 0 -2.547091 0.375547 0.304333 7 8 0 -3.408081 -0.389778 -0.541833 8 1 0 -4.310927 -0.060557 -0.413204 9 1 0 -2.955166 0.408702 1.330419 10 1 0 -2.458997 1.417456 -0.044280 11 1 0 -1.190580 -1.329808 0.590496 12 1 0 -0.075743 1.418034 -0.218466 13 1 0 1.303309 -1.309715 0.388375 14 1 0 2.375861 1.447270 -0.415549 15 1 0 4.291114 -0.150081 -1.070336 16 1 0 4.431343 0.290740 0.627860 17 1 0 3.742093 -1.283201 0.180978 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2040344 0.7787788 0.7669937 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 268.6625579494 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= 2.49D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556252/Gau-7061.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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) = -309.832562134 A.U. after 1 cycles NFock= 1 Conv=0.61D-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=42408780. 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= 1.67D+02 1.18D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.90D-15 1.85D-09 XBig12= 2.04D+01 8.17D-01. 51 vectors produced by pass 2 Test12= 4.90D-15 1.85D-09 XBig12= 1.70D-01 8.05D-02. 51 vectors produced by pass 3 Test12= 4.90D-15 1.85D-09 XBig12= 2.64D-04 1.78D-03. 51 vectors produced by pass 4 Test12= 4.90D-15 1.85D-09 XBig12= 2.37D-07 6.36D-05. 22 vectors produced by pass 5 Test12= 4.90D-15 1.85D-09 XBig12= 1.51D-10 1.61D-06. 3 vectors produced by pass 6 Test12= 4.90D-15 1.85D-09 XBig12= 7.70D-14 3.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 280 with 54 vectors. Isotropic polarizability for W= 0.000000 76.98 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 -- -19.13803 -10.23200 -10.18836 -10.18643 -10.18283 Alpha occ. eigenvalues -- -10.18263 -10.18153 -1.00919 -0.80852 -0.76742 Alpha occ. eigenvalues -- -0.70502 -0.64498 -0.55642 -0.55185 -0.50507 Alpha occ. eigenvalues -- -0.47277 -0.44876 -0.41711 -0.41049 -0.40199 Alpha occ. eigenvalues -- -0.37102 -0.36408 -0.34632 -0.32622 -0.30813 Alpha occ. eigenvalues -- -0.26471 -0.21397 Alpha virt. eigenvalues -- -0.01736 0.07592 0.09798 0.10803 0.11821 Alpha virt. eigenvalues -- 0.13683 0.15252 0.15965 0.17194 0.17379 Alpha virt. eigenvalues -- 0.19232 0.19337 0.22066 0.25089 0.29766 Alpha virt. eigenvalues -- 0.35413 0.39160 0.43197 0.49296 0.51641 Alpha virt. eigenvalues -- 0.52954 0.53817 0.58638 0.58757 0.59936 Alpha virt. eigenvalues -- 0.61417 0.62415 0.65120 0.69457 0.71834 Alpha virt. eigenvalues -- 0.73055 0.74956 0.77009 0.77757 0.81633 Alpha virt. eigenvalues -- 0.84751 0.85993 0.87245 0.87693 0.89410 Alpha virt. eigenvalues -- 0.89984 0.91423 0.92370 0.95071 0.98674 Alpha virt. eigenvalues -- 1.00072 1.03181 1.06102 1.10970 1.16694 Alpha virt. eigenvalues -- 1.20033 1.25931 1.31805 1.33981 1.35985 Alpha virt. eigenvalues -- 1.40840 1.41652 1.44709 1.55073 1.61049 Alpha virt. eigenvalues -- 1.65286 1.68909 1.76806 1.77674 1.82795 Alpha virt. eigenvalues -- 1.84792 1.90581 1.91942 1.95309 2.00211 Alpha virt. eigenvalues -- 2.03732 2.05878 2.12178 2.13358 2.20918 Alpha virt. eigenvalues -- 2.22767 2.28549 2.30352 2.34961 2.35346 Alpha virt. eigenvalues -- 2.41241 2.45459 2.48864 2.50435 2.54565 Alpha virt. eigenvalues -- 2.69506 2.75130 2.82605 2.86664 3.02895 Alpha virt. eigenvalues -- 3.04196 3.71328 4.09953 4.14216 4.20385 Alpha virt. eigenvalues -- 4.31755 4.39585 4.50906 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100542 0.361666 -0.017718 0.004207 -0.000229 0.000002 2 C 0.361666 4.902289 0.647551 -0.017185 0.003365 -0.000251 3 C -0.017718 0.647551 4.811243 0.426139 -0.018752 0.003796 4 C 0.004207 -0.017185 0.426139 4.837358 0.616808 -0.008644 5 C -0.000229 0.003365 -0.018752 0.616808 4.956345 0.374579 6 C 0.000002 -0.000251 0.003796 -0.008644 0.374579 4.854001 7 O -0.000000 0.000001 -0.000059 0.000323 -0.046960 0.228228 8 H 0.000000 -0.000000 0.000004 -0.000093 0.006297 -0.018178 9 H -0.000000 0.000007 -0.000250 -0.001285 -0.033331 0.352389 10 H -0.000000 0.000002 0.000324 -0.001784 -0.052305 0.361152 11 H -0.000005 0.000423 -0.008902 -0.046362 0.360211 -0.052228 12 H 0.000098 -0.006332 -0.052543 0.359421 -0.052973 -0.010403 13 H -0.009853 -0.053562 0.362032 -0.052996 -0.005831 0.000115 14 H -0.057165 0.364852 -0.047367 -0.010416 0.000473 -0.000004 15 H 0.367288 -0.030356 -0.001031 -0.000104 0.000004 -0.000000 16 H 0.367125 -0.030522 -0.000987 -0.000112 0.000004 -0.000000 17 H 0.374032 -0.035767 -0.005453 0.000180 0.000006 -0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 -0.000000 -0.000005 0.000098 2 C 0.000001 -0.000000 0.000007 0.000002 0.000423 -0.006332 3 C -0.000059 0.000004 -0.000250 0.000324 -0.008902 -0.052543 4 C 0.000323 -0.000093 -0.001285 -0.001784 -0.046362 0.359421 5 C -0.046960 0.006297 -0.033331 -0.052305 0.360211 -0.052973 6 C 0.228228 -0.018178 0.352389 0.361152 -0.052228 -0.010403 7 O 8.281254 0.225067 -0.041398 -0.037462 0.003398 0.000037 8 H 0.225067 0.406452 -0.005687 -0.002206 -0.000190 -0.000013 9 H -0.041398 -0.005687 0.661865 -0.055900 -0.002832 0.000134 10 H -0.037462 -0.002206 -0.055900 0.649574 0.005775 0.007729 11 H 0.003398 -0.000190 -0.002832 0.005775 0.595507 0.006333 12 H 0.000037 -0.000013 0.000134 0.007729 0.006333 0.618541 13 H -0.000001 0.000000 -0.000000 0.000011 0.005176 0.005410 14 H 0.000000 -0.000000 0.000000 -0.000000 0.000014 0.005970 15 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 16 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 17 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000012 13 14 15 16 17 1 C -0.009853 -0.057165 0.367288 0.367125 0.374032 2 C -0.053562 0.364852 -0.030356 -0.030522 -0.035767 3 C 0.362032 -0.047367 -0.001031 -0.000987 -0.005453 4 C -0.052996 -0.010416 -0.000104 -0.000112 0.000180 5 C -0.005831 0.000473 0.000004 0.000004 0.000006 6 C 0.000115 -0.000004 -0.000000 -0.000000 -0.000000 7 O -0.000001 0.000000 -0.000000 0.000000 -0.000000 8 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 9 H -0.000000 0.000000 0.000000 -0.000000 0.000000 10 H 0.000011 -0.000000 -0.000000 0.000000 -0.000000 11 H 0.005176 0.000014 0.000000 0.000000 0.000000 12 H 0.005410 0.005970 -0.000001 0.000001 0.000012 13 H 0.617424 0.006634 0.000111 0.000127 0.006538 14 H 0.006634 0.610464 -0.000691 -0.000711 0.004634 15 H 0.000111 -0.000691 0.571159 -0.036671 -0.028019 16 H 0.000127 -0.000711 -0.036671 0.572829 -0.028201 17 H 0.006538 0.004634 -0.028019 -0.028201 0.557268 Mulliken charges: 1 1 C -0.489991 2 C -0.106180 3 C -0.098028 4 C -0.105457 5 C -0.107713 6 C -0.084554 7 O -0.612430 8 H 0.388546 9 H 0.126287 10 H 0.125089 11 H 0.133681 12 H 0.118578 13 H 0.118664 14 H 0.123313 15 H 0.158310 16 H 0.157117 17 H 0.154769 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019795 2 C 0.017132 3 C 0.020636 4 C 0.013122 5 C 0.025967 6 C 0.166822 7 O -0.223884 APT charges: 1 1 C 0.062026 2 C 0.076131 3 C -0.034655 4 C 0.088628 5 C -0.094893 6 C 0.655105 7 O -0.613413 8 H 0.213587 9 H -0.148821 10 H -0.089293 11 H 0.006483 12 H -0.004291 13 H -0.004174 14 H -0.011424 15 H -0.041223 16 H -0.042050 17 H -0.017723 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.038970 2 C 0.064707 3 C -0.038829 4 C 0.084337 5 C -0.088410 6 C 0.416991 7 O -0.399827 Electronic spatial extent (au): = 1482.4258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0606 Y= 1.1453 Z= 0.9635 Tot= 1.4979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9972 YY= -41.8203 ZZ= -45.9250 XY= -3.6905 XZ= -3.3030 YZ= -1.7482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2503 YY= -1.5728 ZZ= -5.6775 XY= -3.6905 XZ= -3.3030 YZ= -1.7482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.1420 YYY= -1.0845 ZZZ= -1.9561 XYY= -1.7145 XXY= 13.7033 XXZ= 4.7004 XZZ= -3.7435 YZZ= -0.2631 YYZ= -0.2774 XYZ= 1.3914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1402.1131 YYYY= -112.6611 ZZZZ= -81.6369 XXXY= -32.2883 XXXZ= -3.8081 YYYX= 2.2280 YYYZ= -2.9577 ZZZX= 2.4243 ZZZY= 0.2395 XXYY= -311.4699 XXZZ= -306.2211 YYZZ= -33.7216 XXYZ= -7.3317 YYXZ= 2.2259 ZZXY= 1.1638 N-N= 2.686625579494D+02 E-N=-1.257410247317D+03 KE= 3.068760134117D+02 Exact polarizability: 131.654 7.454 58.715 -8.022 -4.980 40.558 Approx polarizability: 178.184 24.435 88.533 -15.564 -9.301 57.910 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 --- -8.3898 -0.0574 -0.0009 -0.0008 -0.0007 1.8531 Low frequencies --- 65.7567 103.8915 142.0477 Diagonal vibrational polarizability: 14.0425904 25.7020743 37.3936903 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 -- 65.7554 103.8914 142.0477 Red. masses -- 3.3689 3.0449 2.7609 Frc consts -- 0.0086 0.0194 0.0328 IR Inten -- 0.6285 3.0547 5.6712 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.15 0.05 0.18 0.10 -0.04 -0.10 0.15 2 6 0.05 0.02 0.08 -0.04 -0.03 -0.09 0.01 0.01 -0.10 3 6 0.02 -0.02 -0.15 0.02 -0.12 -0.03 -0.04 0.09 -0.15 4 6 0.03 0.01 -0.14 -0.01 -0.19 -0.11 -0.04 0.09 -0.14 5 6 0.02 -0.00 -0.20 -0.01 -0.12 0.04 0.03 0.04 0.05 6 6 0.03 0.03 -0.04 0.04 0.00 0.05 -0.03 -0.09 0.17 7 8 -0.15 -0.04 0.21 -0.05 0.17 -0.01 0.09 0.01 -0.05 8 1 -0.11 0.01 0.32 -0.01 0.26 0.03 0.03 -0.17 0.05 9 1 0.22 0.16 0.03 0.04 -0.02 0.05 -0.06 -0.38 0.16 10 1 -0.01 -0.01 -0.17 0.16 0.02 0.13 -0.14 0.00 0.41 11 1 -0.00 -0.03 -0.30 -0.06 -0.08 0.18 0.16 0.06 0.11 12 1 0.05 0.04 -0.02 -0.03 -0.23 -0.25 -0.09 0.07 -0.21 13 1 -0.02 -0.06 -0.33 0.11 -0.07 0.14 -0.08 0.10 -0.09 14 1 0.09 0.07 0.27 -0.17 -0.08 -0.26 0.12 0.00 -0.16 15 1 0.18 0.21 0.24 0.09 0.07 0.12 0.15 -0.16 0.24 16 1 -0.06 -0.15 0.35 -0.08 0.43 0.04 -0.14 -0.14 0.26 17 1 -0.00 -0.05 -0.08 0.20 0.23 0.31 -0.19 -0.08 0.17 4 5 6 A A A Frequencies -- 165.3944 231.0526 267.6777 Red. masses -- 1.3897 1.7368 1.1305 Frc consts -- 0.0224 0.0546 0.0477 IR Inten -- 2.1508 4.3892 108.8281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.01 2 6 -0.03 -0.02 0.00 -0.01 0.02 0.15 -0.00 -0.03 0.03 3 6 -0.02 -0.05 -0.04 -0.03 -0.06 -0.13 -0.00 -0.04 0.01 4 6 -0.01 -0.04 -0.02 -0.01 -0.02 -0.07 0.01 -0.00 -0.01 5 6 -0.02 0.03 0.12 -0.01 0.03 0.07 -0.01 0.04 0.01 6 6 -0.00 0.06 -0.01 -0.00 0.04 0.02 -0.01 0.02 -0.01 7 8 0.06 -0.03 -0.01 0.07 -0.03 0.01 0.01 0.03 -0.05 8 1 0.06 0.01 -0.15 0.07 0.03 -0.16 -0.14 -0.67 0.70 9 1 -0.08 0.17 -0.05 -0.05 0.09 -0.00 -0.03 -0.02 -0.02 10 1 0.04 0.02 -0.12 0.00 0.02 -0.04 -0.05 0.04 0.02 11 1 -0.04 0.07 0.25 -0.03 0.05 0.13 -0.02 0.05 0.05 12 1 0.00 -0.07 -0.14 0.00 -0.03 -0.10 0.04 -0.01 -0.05 13 1 -0.01 -0.07 -0.11 -0.05 -0.13 -0.39 -0.02 -0.04 -0.00 14 1 -0.05 0.01 0.10 -0.01 0.09 0.42 -0.03 -0.02 0.05 15 1 0.17 0.50 0.12 -0.28 -0.29 -0.18 -0.02 0.05 -0.03 16 1 -0.17 -0.26 0.34 0.19 0.22 -0.35 0.02 0.04 -0.03 17 1 -0.00 -0.09 -0.49 0.04 0.10 0.31 0.08 0.01 -0.02 7 8 9 A A A Frequencies -- 291.7509 340.7540 381.8053 Red. masses -- 2.4421 2.5321 3.9805 Frc consts -- 0.1225 0.1732 0.3419 IR Inten -- 2.0558 7.0055 0.8675 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.06 0.16 0.03 -0.05 -0.17 0.04 -0.03 2 6 -0.05 -0.13 -0.12 0.07 -0.11 0.09 -0.17 -0.05 0.10 3 6 -0.04 -0.12 -0.08 0.01 -0.04 0.08 -0.11 -0.07 0.17 4 6 0.03 0.07 0.14 0.02 0.06 -0.12 0.02 0.04 -0.17 5 6 -0.03 0.11 -0.06 -0.02 0.13 -0.03 0.07 0.02 -0.20 6 6 -0.05 0.06 0.03 -0.13 -0.05 0.07 0.14 0.01 0.06 7 8 0.08 -0.06 0.02 -0.09 -0.03 -0.02 0.18 0.00 0.07 8 1 0.05 -0.07 -0.16 -0.05 0.20 -0.29 0.17 -0.00 -0.02 9 1 -0.05 0.00 0.03 -0.08 -0.31 0.10 0.27 -0.14 0.12 10 1 -0.15 0.08 0.04 -0.31 0.03 0.25 0.04 0.06 0.17 11 1 -0.10 0.02 -0.41 0.06 0.17 0.13 0.11 0.02 -0.22 12 1 0.17 0.16 0.47 0.10 0.02 -0.29 0.11 0.02 -0.21 13 1 -0.11 -0.14 -0.13 -0.10 -0.02 0.18 -0.18 -0.01 0.38 14 1 -0.11 -0.13 -0.10 0.04 -0.13 0.03 -0.29 -0.10 -0.08 15 1 0.15 0.04 0.11 0.03 0.22 -0.11 -0.29 0.19 -0.08 16 1 -0.16 0.31 0.06 0.17 0.07 -0.09 -0.11 -0.02 -0.04 17 1 0.21 0.11 0.22 0.37 -0.00 -0.16 -0.09 0.00 -0.17 10 11 12 A A A Frequencies -- 511.7032 545.0917 786.7576 Red. masses -- 2.9994 3.0213 1.4094 Frc consts -- 0.4627 0.5289 0.5140 IR Inten -- 11.4198 5.7374 2.3440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.17 0.02 0.01 0.01 -0.01 -0.03 2 6 -0.07 -0.12 0.00 -0.05 0.11 -0.04 -0.01 -0.02 -0.09 3 6 -0.11 -0.02 -0.04 0.13 -0.15 0.01 0.00 0.03 0.10 4 6 0.03 0.19 0.05 0.21 -0.05 0.03 -0.02 -0.01 0.06 5 6 0.16 -0.01 0.10 0.09 0.15 0.02 -0.04 -0.01 -0.10 6 6 0.13 -0.15 -0.09 -0.05 -0.03 -0.01 0.01 0.01 -0.02 7 8 -0.12 0.03 -0.03 -0.11 -0.02 -0.04 0.03 0.01 0.02 8 1 -0.01 0.24 0.18 -0.06 0.09 -0.03 0.02 -0.01 -0.01 9 1 0.11 -0.00 -0.10 -0.00 -0.23 0.01 0.14 -0.15 0.04 10 1 0.25 -0.18 -0.16 -0.24 0.02 0.12 -0.09 0.06 0.10 11 1 0.45 0.04 0.29 0.09 0.18 0.14 -0.05 0.11 0.40 12 1 -0.01 0.15 -0.07 0.44 -0.07 -0.07 -0.06 -0.11 -0.33 13 1 -0.32 -0.06 -0.18 0.29 -0.15 -0.06 -0.02 -0.09 -0.38 14 1 -0.07 -0.08 0.15 -0.20 0.12 0.03 0.05 0.14 0.52 15 1 -0.02 0.10 0.01 -0.07 -0.15 0.05 0.23 -0.09 0.08 16 1 -0.14 0.19 -0.01 -0.11 -0.12 0.05 -0.20 0.12 0.06 17 1 0.17 0.03 0.05 -0.43 0.04 0.05 0.02 0.03 0.12 13 14 15 A A A Frequencies -- 872.4999 945.7961 970.4278 Red. masses -- 1.8265 1.5979 1.7680 Frc consts -- 0.8192 0.8421 0.9810 IR Inten -- 0.6296 15.4510 4.8997 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.16 0.04 -0.02 -0.03 0.02 -0.00 2 6 0.00 0.02 0.07 -0.06 0.07 -0.01 0.02 -0.01 0.00 3 6 -0.02 -0.03 -0.15 -0.04 -0.09 0.03 0.03 -0.03 -0.03 4 6 -0.01 0.02 0.17 -0.05 0.04 -0.01 0.04 0.07 0.05 5 6 -0.04 -0.01 -0.10 -0.02 0.01 0.00 0.05 -0.10 -0.10 6 6 0.03 0.00 -0.05 0.01 -0.04 -0.00 -0.13 0.01 0.12 7 8 0.02 0.00 0.02 0.01 0.01 0.01 0.01 0.03 -0.01 8 1 0.03 0.03 0.02 0.02 0.03 0.03 -0.12 -0.26 -0.23 9 1 0.20 -0.23 0.03 -0.00 0.04 -0.01 -0.28 0.52 0.04 10 1 -0.13 0.07 0.12 0.07 -0.05 -0.05 0.20 -0.14 -0.26 11 1 -0.06 0.16 0.55 0.07 0.01 -0.02 0.39 -0.05 0.11 12 1 -0.07 -0.10 -0.27 0.00 0.05 -0.01 0.05 -0.03 -0.33 13 1 0.03 0.07 0.23 -0.14 -0.09 0.03 0.01 0.01 0.15 14 1 -0.03 -0.11 -0.46 -0.45 0.06 0.02 -0.02 0.01 0.09 15 1 -0.17 0.06 -0.06 0.32 -0.39 0.03 -0.02 -0.01 -0.00 16 1 0.19 -0.10 -0.05 0.33 -0.37 0.11 -0.02 0.00 0.00 17 1 0.01 -0.03 -0.09 -0.42 0.06 0.02 -0.06 0.02 -0.00 16 17 18 A A A Frequencies -- 981.8489 1039.8532 1052.2882 Red. masses -- 1.1364 1.1372 4.4223 Frc consts -- 0.6454 0.7245 2.8851 IR Inten -- 0.3681 74.9517 40.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.04 0.01 0.00 2 6 -0.00 -0.00 -0.02 -0.01 -0.00 -0.02 -0.03 -0.00 0.01 3 6 -0.01 -0.01 -0.06 -0.01 -0.01 -0.05 -0.05 0.04 0.02 4 6 0.00 0.01 0.06 -0.00 -0.02 -0.05 0.05 -0.00 0.04 5 6 -0.00 0.02 0.04 0.00 -0.01 -0.03 0.09 -0.07 -0.01 6 6 0.02 -0.01 -0.02 0.03 0.04 0.03 0.20 0.29 0.20 7 8 -0.00 -0.00 0.00 -0.02 -0.02 -0.02 -0.17 -0.18 -0.17 8 1 0.02 0.05 0.04 -0.02 -0.02 -0.01 -0.18 -0.13 -0.17 9 1 0.02 -0.08 -0.02 0.04 -0.00 0.03 0.16 0.03 0.17 10 1 -0.02 0.02 0.05 -0.00 0.03 0.01 0.09 0.30 0.29 11 1 -0.12 -0.10 -0.45 0.04 0.10 0.42 -0.20 -0.10 -0.12 12 1 -0.05 -0.13 -0.48 0.03 0.13 0.53 -0.16 -0.11 -0.32 13 1 0.04 0.14 0.53 0.03 0.14 0.54 -0.26 -0.02 -0.23 14 1 0.04 0.11 0.42 0.02 0.11 0.40 -0.15 -0.05 -0.15 15 1 0.06 -0.03 0.02 0.07 -0.04 0.02 0.03 -0.06 -0.01 16 1 -0.05 0.04 0.01 -0.05 0.03 0.01 0.10 -0.09 0.02 17 1 0.01 0.00 0.01 0.00 0.00 0.01 -0.07 0.01 -0.01 19 20 21 A A A Frequencies -- 1074.1503 1101.3780 1120.6767 Red. masses -- 1.5240 2.1434 2.9938 Frc consts -- 1.0360 1.5319 2.2153 IR Inten -- 0.0435 38.4887 25.7711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.15 0.05 -0.10 0.02 -0.11 0.14 -0.03 2 6 0.01 0.04 0.15 -0.09 0.11 -0.02 0.19 -0.13 0.02 3 6 -0.00 -0.01 -0.03 -0.04 -0.02 0.01 0.13 -0.05 0.00 4 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 -0.11 0.07 -0.00 5 6 0.00 -0.00 0.00 -0.10 0.12 -0.05 -0.15 0.08 -0.03 6 6 -0.00 0.00 0.00 0.09 -0.09 0.12 0.11 -0.07 0.09 7 8 -0.00 -0.00 -0.00 -0.02 -0.03 -0.06 -0.01 -0.04 -0.05 8 1 -0.00 -0.01 -0.01 0.08 0.15 0.17 0.11 0.21 0.22 9 1 0.00 0.00 0.00 -0.00 0.29 0.06 0.03 0.16 0.04 10 1 -0.00 0.00 0.00 0.35 -0.23 -0.22 0.31 -0.16 -0.12 11 1 0.00 -0.00 -0.00 0.03 0.14 -0.01 -0.25 0.10 0.04 12 1 -0.00 0.00 -0.00 0.32 -0.05 -0.09 -0.21 0.07 -0.02 13 1 0.00 0.02 0.07 0.33 -0.02 -0.05 0.05 -0.06 0.01 14 1 -0.03 -0.08 -0.30 0.10 0.11 -0.06 0.15 -0.14 0.02 15 1 0.58 -0.12 0.17 0.00 0.13 0.01 -0.07 -0.09 -0.02 16 1 -0.55 0.21 0.17 -0.02 0.11 -0.07 -0.07 -0.07 0.07 17 1 0.02 0.08 0.30 0.46 -0.13 0.00 -0.57 0.16 0.01 22 23 24 A A A Frequencies -- 1201.9906 1243.2220 1255.1008 Red. masses -- 2.1865 1.1235 1.1622 Frc consts -- 1.8612 1.0231 1.0787 IR Inten -- 0.9982 30.6556 58.4290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.02 -0.00 -0.02 0.01 -0.00 -0.04 0.01 2 6 -0.02 0.06 -0.01 -0.01 0.02 -0.00 -0.01 0.03 -0.01 3 6 0.12 -0.15 0.03 0.04 -0.03 0.00 0.05 -0.02 0.00 4 6 -0.14 0.15 -0.03 -0.01 0.02 -0.01 0.03 0.03 -0.01 5 6 -0.01 -0.05 0.03 0.03 0.01 0.03 0.04 -0.03 -0.03 6 6 0.03 0.08 -0.06 -0.00 -0.04 0.03 -0.02 0.01 0.04 7 8 -0.01 -0.02 0.02 -0.00 0.04 -0.02 0.02 -0.02 -0.02 8 1 -0.06 -0.09 -0.09 -0.11 -0.20 -0.22 0.22 0.40 0.41 9 1 -0.05 -0.21 -0.08 0.60 0.16 0.27 -0.39 0.07 -0.11 10 1 0.15 0.20 0.31 -0.33 -0.14 -0.31 -0.31 -0.02 -0.13 11 1 0.30 -0.06 -0.04 -0.24 -0.00 -0.02 -0.24 -0.01 0.07 12 1 -0.31 0.16 -0.00 -0.33 0.03 0.04 -0.38 0.02 -0.00 13 1 0.57 -0.15 -0.00 0.01 -0.03 0.01 -0.15 -0.02 0.01 14 1 -0.07 0.06 -0.01 -0.15 0.01 0.01 -0.27 0.02 0.02 15 1 -0.04 0.10 0.01 -0.01 0.04 0.01 -0.02 0.06 0.01 16 1 -0.05 0.08 -0.06 -0.01 0.03 -0.02 -0.03 0.05 -0.03 17 1 0.24 -0.07 -0.00 0.09 -0.03 -0.00 0.13 -0.04 0.00 25 26 27 A A A Frequencies -- 1297.6728 1333.4793 1346.3873 Red. masses -- 1.1749 1.4142 1.3004 Frc consts -- 1.1657 1.4817 1.3889 IR Inten -- 16.4376 0.1260 2.2746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 2 6 0.02 0.04 -0.01 0.01 -0.04 0.01 -0.02 -0.10 0.03 3 6 0.05 -0.00 -0.01 0.02 0.07 -0.02 0.01 0.11 -0.03 4 6 0.05 0.01 -0.01 -0.01 -0.12 0.03 0.01 0.04 -0.01 5 6 -0.02 0.03 -0.01 -0.01 0.11 -0.02 0.00 -0.03 0.00 6 6 0.01 -0.05 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 0.00 7 8 -0.01 0.01 0.03 -0.00 -0.01 -0.00 -0.00 0.00 0.00 8 1 -0.14 -0.25 -0.25 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 9 1 -0.15 -0.07 -0.09 0.03 0.01 0.00 -0.04 -0.01 -0.02 10 1 0.54 -0.01 0.20 0.11 0.02 0.05 0.03 -0.02 -0.00 11 1 -0.40 0.04 0.07 0.65 0.10 -0.12 -0.29 -0.02 0.05 12 1 -0.11 0.02 0.02 -0.53 -0.13 0.07 0.25 0.04 -0.03 13 1 -0.42 -0.00 0.04 0.02 0.06 -0.02 0.64 0.12 -0.08 14 1 -0.31 0.03 0.02 -0.43 -0.05 0.05 -0.60 -0.11 0.08 15 1 -0.03 0.09 0.01 -0.04 0.03 -0.01 -0.04 -0.03 -0.02 16 1 -0.04 0.08 -0.05 -0.04 0.03 0.00 -0.03 -0.02 0.04 17 1 0.11 -0.04 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1373.7251 1441.1197 1469.2106 Red. masses -- 1.3287 1.2554 1.4500 Frc consts -- 1.4774 1.5362 1.8441 IR Inten -- 3.2429 6.8339 44.0495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.01 -0.13 0.05 -0.00 -0.03 -0.00 0.00 2 6 0.08 0.03 -0.01 0.01 -0.02 0.00 0.03 0.00 -0.00 3 6 0.06 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.05 0.01 0.00 0.01 -0.00 -0.00 -0.05 -0.02 0.01 5 6 -0.08 -0.06 0.03 -0.01 -0.00 0.00 -0.02 0.01 -0.01 6 6 -0.01 0.03 -0.01 -0.02 0.00 -0.00 0.17 -0.02 0.03 7 8 0.01 -0.02 -0.02 0.00 -0.01 -0.01 -0.02 0.05 0.03 8 1 0.08 0.13 0.13 0.03 0.05 0.05 -0.19 -0.30 -0.32 9 1 0.27 -0.01 0.11 0.08 0.01 0.04 -0.51 -0.10 -0.25 10 1 -0.13 0.03 -0.03 0.07 0.01 0.02 -0.54 -0.06 -0.22 11 1 0.28 -0.08 -0.04 0.02 -0.00 -0.00 0.09 0.02 -0.02 12 1 0.57 0.02 -0.05 0.01 0.00 0.00 0.12 -0.02 -0.02 13 1 -0.42 0.00 0.03 -0.02 0.02 -0.00 -0.05 -0.00 0.00 14 1 -0.44 0.02 0.03 -0.06 -0.02 0.01 -0.09 0.00 0.01 15 1 -0.07 0.15 0.00 0.47 -0.21 0.27 0.09 0.03 0.06 16 1 -0.07 0.13 -0.06 0.43 -0.33 -0.20 0.07 -0.01 -0.08 17 1 0.02 -0.04 0.01 0.53 0.00 -0.05 0.04 -0.00 -0.00 31 32 33 A A A Frequencies -- 1507.5934 1520.2653 1539.1707 Red. masses -- 1.0454 1.0611 1.0918 Frc consts -- 1.3999 1.4449 1.5240 IR Inten -- 6.0314 7.2381 0.7756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.05 0.01 0.05 -0.01 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.04 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.01 0.00 0.00 0.03 -0.07 -0.04 7 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 8 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.02 0.71 -0.04 10 1 -0.00 0.00 0.00 -0.03 -0.01 -0.03 -0.26 0.21 0.62 11 1 0.00 0.00 0.00 0.03 -0.00 -0.00 -0.01 0.01 0.02 12 1 0.00 0.00 0.00 0.03 0.00 -0.00 0.02 0.00 0.01 13 1 0.00 0.00 0.01 -0.10 0.01 0.01 -0.00 0.00 0.00 14 1 0.00 0.01 0.04 -0.01 0.01 -0.00 -0.01 0.00 0.00 15 1 -0.12 0.47 -0.06 -0.35 -0.47 -0.22 -0.01 -0.02 -0.01 16 1 0.13 -0.44 0.16 -0.29 -0.29 0.47 -0.01 -0.01 0.01 17 1 0.06 0.18 0.69 0.44 0.01 -0.04 0.02 -0.00 -0.00 34 35 36 A A A Frequencies -- 1710.2661 1745.0100 2961.4654 Red. masses -- 5.6644 5.4353 1.0643 Frc consts -- 9.7618 9.7514 5.4996 IR Inten -- 0.7941 12.7919 78.5561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 0.00 2 6 0.34 0.10 -0.05 0.26 0.09 -0.04 -0.00 -0.00 0.00 3 6 -0.26 -0.10 0.05 -0.33 -0.09 0.05 0.00 -0.00 -0.00 4 6 -0.26 -0.09 0.05 0.33 0.09 -0.05 -0.00 0.00 -0.00 5 6 0.34 0.09 -0.06 -0.27 -0.09 0.05 0.00 -0.00 0.00 6 6 -0.07 -0.00 0.01 0.04 0.01 -0.01 0.03 -0.02 -0.06 7 8 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.01 0.02 0.03 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 9 1 -0.05 0.05 0.00 0.07 -0.05 0.02 -0.36 0.00 0.88 10 1 0.17 -0.00 0.03 -0.10 0.00 -0.03 0.04 0.29 -0.12 11 1 -0.37 0.14 0.01 0.27 -0.13 -0.00 0.00 0.01 -0.00 12 1 0.22 -0.13 0.01 -0.41 0.11 0.01 0.00 -0.01 0.00 13 1 0.21 -0.13 0.02 0.40 -0.10 -0.01 -0.00 0.00 -0.00 14 1 -0.40 0.12 0.00 -0.29 0.11 -0.01 0.00 -0.00 0.00 15 1 -0.15 -0.04 -0.05 -0.12 -0.01 -0.05 -0.00 -0.00 0.00 16 1 -0.14 -0.00 0.08 -0.11 0.01 0.07 -0.00 -0.00 -0.00 17 1 0.19 -0.01 -0.01 0.11 -0.01 -0.01 0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 3004.4104 3027.2274 3070.7163 Red. masses -- 1.0965 1.0379 1.0997 Frc consts -- 5.8313 5.6042 6.1097 IR Inten -- 57.7310 44.8005 25.9676 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.01 -0.02 -0.09 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 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 -0.01 -0.07 0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.12 -0.02 -0.27 0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.07 0.89 -0.32 -0.00 -0.01 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 15 1 -0.00 -0.00 0.00 -0.28 -0.04 0.58 -0.33 -0.06 0.62 16 1 -0.00 -0.00 -0.00 -0.37 -0.31 -0.44 0.41 0.34 0.45 17 1 0.00 0.00 -0.00 0.03 0.39 -0.10 -0.00 0.00 -0.02 40 41 42 A A A Frequencies -- 3115.1409 3137.1016 3139.5600 Red. masses -- 1.0980 1.0886 1.0920 Frc consts -- 6.2779 6.3122 6.3420 IR Inten -- 9.7585 0.8772 5.7234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.02 0.00 0.01 -0.00 -0.01 -0.02 0.01 2 6 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 -0.06 0.02 3 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 0.05 -0.01 4 6 -0.00 -0.00 0.00 0.00 -0.07 0.02 0.00 0.01 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.00 0.07 -0.02 12 1 -0.00 0.04 -0.01 -0.02 0.85 -0.22 0.00 -0.14 0.04 13 1 0.00 -0.03 0.01 0.01 -0.42 0.11 0.02 -0.54 0.14 14 1 0.01 -0.30 0.08 0.01 -0.12 0.03 -0.03 0.75 -0.19 15 1 0.11 0.00 -0.23 -0.01 -0.00 0.02 0.04 0.00 -0.07 16 1 0.14 0.11 0.18 -0.01 -0.01 -0.01 0.05 0.03 0.06 17 1 0.04 0.84 -0.22 -0.00 -0.09 0.02 0.01 0.20 -0.05 43 44 45 A A A Frequencies -- 3148.1093 3162.4872 3742.7054 Red. masses -- 1.0875 1.0879 1.0663 Frc consts -- 6.3499 6.4106 8.8004 IR Inten -- 53.0614 29.7425 4.6014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.04 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.06 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 5 6 0.00 0.02 -0.00 -0.00 -0.08 0.02 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.06 0.02 0.01 8 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.93 -0.33 -0.13 9 1 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 0.00 0.00 11 1 0.00 -0.19 0.05 -0.01 0.94 -0.24 0.00 -0.00 0.00 12 1 -0.01 0.40 -0.11 -0.00 0.13 -0.04 -0.00 -0.00 0.00 13 1 -0.02 0.66 -0.17 -0.01 0.15 -0.04 0.00 0.00 -0.00 14 1 -0.02 0.52 -0.13 -0.00 0.04 -0.01 -0.00 -0.00 0.00 15 1 0.02 0.00 -0.05 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 0.03 0.02 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 0.16 -0.04 -0.00 0.01 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 118.701468 2317.398857 2353.006467 X 0.999940 -0.009560 -0.005397 Y 0.008606 0.987818 -0.155375 Z 0.006817 0.155320 0.987841 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.72968 0.03738 0.03681 Rotational constants (GHZ): 15.20403 0.77878 0.76699 Zero-point vibrational energy 385710.4 (Joules/Mol) 92.18699 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.61 149.48 204.37 237.97 332.43 (Kelvin) 385.13 419.76 490.27 549.33 736.23 784.27 1131.97 1255.33 1360.79 1396.23 1412.66 1496.12 1514.01 1545.46 1584.64 1612.40 1729.40 1788.72 1805.81 1867.06 1918.58 1937.15 1976.48 2073.45 2113.87 2169.09 2187.32 2214.52 2460.69 2510.68 4260.89 4322.68 4355.51 4418.08 4481.99 4513.59 4517.13 4529.43 4550.11 5384.92 Zero-point correction= 0.146909 (Hartree/Particle) Thermal correction to Energy= 0.155577 Thermal correction to Enthalpy= 0.156521 Thermal correction to Gibbs Free Energy= 0.113653 Sum of electronic and zero-point Energies= -309.685653 Sum of electronic and thermal Energies= -309.676985 Sum of electronic and thermal Enthalpies= -309.676041 Sum of electronic and thermal Free Energies= -309.718909 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.626 29.859 90.224 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 27.961 Vibrational 95.848 23.898 22.602 Vibration 1 0.597 1.971 4.277 Vibration 2 0.605 1.946 3.380 Vibration 3 0.616 1.911 2.776 Vibration 4 0.624 1.885 2.487 Vibration 5 0.653 1.794 1.871 Vibration 6 0.673 1.733 1.611 Vibration 7 0.687 1.689 1.464 Vibration 8 0.720 1.594 1.209 Vibration 9 0.751 1.509 1.032 Vibration 10 0.867 1.224 0.630 Vibration 11 0.900 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.528952D-52 -52.276584 -120.371283 Total V=0 0.198132D+16 15.296954 35.222537 Vib (Bot) 0.481117D-65 -65.317749 -150.399675 Vib (Bot) 1 0.313827D+01 0.496690 1.143670 Vib (Bot) 2 0.197389D+01 0.295323 0.680006 Vib (Bot) 3 0.143066D+01 0.155537 0.358138 Vib (Bot) 4 0.122026D+01 0.086454 0.199067 Vib (Bot) 5 0.852045D+00 -0.069537 -0.160116 Vib (Bot) 6 0.722844D+00 -0.140955 -0.324562 Vib (Bot) 7 0.654840D+00 -0.183865 -0.423365 Vib (Bot) 8 0.544663D+00 -0.263872 -0.607587 Vib (Bot) 9 0.472955D+00 -0.325180 -0.748755 Vib (Bot) 10 0.317837D+00 -0.497796 -1.146218 Vib (Bot) 11 0.289255D+00 -0.538719 -1.240445 Vib (V=0) 0.180214D+03 2.255789 5.194146 Vib (V=0) 1 0.367785D+01 0.565594 1.302327 Vib (V=0) 2 0.253623D+01 0.404189 0.930680 Vib (V=0) 3 0.201552D+01 0.304387 0.700877 Vib (V=0) 4 0.181873D+01 0.259768 0.598137 Vib (V=0) 5 0.148792D+01 0.172579 0.397378 Vib (V=0) 6 0.137892D+01 0.139540 0.321302 Vib (V=0) 7 0.132390D+01 0.121856 0.280584 Vib (V=0) 8 0.123936D+01 0.093199 0.214598 Vib (V=0) 9 0.118825D+01 0.074907 0.172481 Vib (V=0) 10 0.109247D+01 0.038409 0.088441 Vib (V=0) 11 0.107764D+01 0.032474 0.074774 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.287995D+06 5.459386 12.570700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001346 -0.000000204 -0.000009992 2 6 -0.000012675 -0.000003692 0.000005275 3 6 0.000024676 -0.000000015 0.000009475 4 6 -0.000020599 -0.000003687 -0.000009126 5 6 0.000003082 -0.000005114 -0.000012253 6 6 -0.000002995 0.000000262 0.000011151 7 8 0.000007269 0.000006857 -0.000005454 8 1 -0.000006033 -0.000004310 0.000003430 9 1 0.000002081 0.000000229 -0.000002169 10 1 0.000001632 0.000000138 0.000001169 11 1 0.000000075 0.000002124 0.000005398 12 1 0.000006773 0.000003232 0.000001907 13 1 -0.000007292 0.000003343 -0.000002636 14 1 0.000001864 0.000001319 -0.000001688 15 1 0.000000882 -0.000000102 0.000001909 16 1 -0.000000396 -0.000000642 0.000001839 17 1 0.000000309 0.000000262 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024676 RMS 0.000006623 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008965 RMS 0.000003135 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 --- 0.00216 0.00223 0.00278 0.00803 0.01640 Eigenvalues --- 0.01764 0.02370 0.02613 0.03023 0.03143 Eigenvalues --- 0.05918 0.06031 0.06302 0.07544 0.10659 Eigenvalues --- 0.11032 0.11430 0.11986 0.12576 0.12825 Eigenvalues --- 0.13272 0.14162 0.14659 0.15293 0.16359 Eigenvalues --- 0.16710 0.17932 0.19040 0.22748 0.30825 Eigenvalues --- 0.31325 0.32011 0.32035 0.32848 0.33804 Eigenvalues --- 0.34593 0.34822 0.34947 0.35253 0.35543 Eigenvalues --- 0.35722 0.38378 0.50480 0.60721 0.61751 Angle between quadratic step and forces= 67.79 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035533 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83283 0.00000 0.00000 0.00002 0.00002 2.83285 R2 2.07665 -0.00000 0.00000 -0.00000 -0.00000 2.07664 R3 2.07673 -0.00000 0.00000 -0.00000 -0.00000 2.07672 R4 2.06961 -0.00000 0.00000 -0.00000 -0.00000 2.06961 R5 2.53890 0.00001 0.00000 0.00002 0.00002 2.53891 R6 2.06272 -0.00000 0.00000 -0.00001 -0.00001 2.06271 R7 2.74874 -0.00001 0.00000 -0.00002 -0.00002 2.74872 R8 2.06211 -0.00001 0.00000 -0.00002 -0.00002 2.06209 R9 2.53739 0.00000 0.00000 0.00001 0.00001 2.53740 R10 2.06276 -0.00001 0.00000 -0.00002 -0.00002 2.06275 R11 2.82783 0.00001 0.00000 0.00003 0.00003 2.82786 R12 2.05988 -0.00000 0.00000 -0.00001 -0.00001 2.05987 R13 2.70107 -0.00000 0.00000 -0.00001 -0.00001 2.70105 R14 2.08768 0.00000 0.00000 0.00001 0.00001 2.08769 R15 2.08287 -0.00000 0.00000 -0.00001 -0.00001 2.08287 R16 1.83222 0.00000 0.00000 0.00001 0.00001 1.83223 A1 1.94188 -0.00000 0.00000 -0.00002 -0.00002 1.94186 A2 1.94255 -0.00000 0.00000 -0.00001 -0.00001 1.94254 A3 1.94791 -0.00000 0.00000 -0.00002 -0.00002 1.94789 A4 1.85729 0.00000 0.00000 0.00001 0.00001 1.85730 A5 1.88509 0.00000 0.00000 0.00001 0.00001 1.88510 A6 1.88542 0.00000 0.00000 0.00002 0.00002 1.88544 A7 2.18547 -0.00000 0.00000 -0.00003 -0.00003 2.18544 A8 2.02902 0.00000 0.00000 0.00001 0.00001 2.02903 A9 2.06869 0.00000 0.00000 0.00002 0.00002 2.06871 A10 2.16958 -0.00001 0.00000 -0.00003 -0.00003 2.16955 A11 2.07926 -0.00000 0.00000 -0.00003 -0.00003 2.07923 A12 2.03434 0.00001 0.00000 0.00006 0.00006 2.03441 A13 2.17556 -0.00000 0.00000 -0.00001 -0.00001 2.17555 A14 2.03121 0.00001 0.00000 0.00004 0.00004 2.03125 A15 2.07641 -0.00000 0.00000 -0.00003 -0.00003 2.07639 A16 2.17232 -0.00000 0.00000 0.00000 0.00000 2.17232 A17 2.09550 0.00001 0.00000 0.00005 0.00005 2.09555 A18 2.01528 -0.00000 0.00000 -0.00005 -0.00005 2.01523 A19 1.89567 -0.00000 0.00000 -0.00005 -0.00005 1.89562 A20 1.91026 0.00000 0.00000 -0.00001 -0.00001 1.91026 A21 1.91962 0.00000 0.00000 0.00001 0.00001 1.91963 A22 1.92134 0.00000 0.00000 0.00000 0.00000 1.92134 A23 1.94663 0.00000 0.00000 0.00003 0.00003 1.94666 A24 1.87016 0.00000 0.00000 0.00002 0.00002 1.87019 A25 1.87608 0.00000 0.00000 -0.00001 -0.00001 1.87608 D1 2.10650 -0.00000 0.00000 -0.00011 -0.00011 2.10638 D2 -1.03420 -0.00000 0.00000 -0.00013 -0.00013 -1.03433 D3 -2.10846 -0.00000 0.00000 -0.00011 -0.00011 -2.10857 D4 1.03402 -0.00000 0.00000 -0.00012 -0.00012 1.03390 D5 -0.00054 0.00000 0.00000 -0.00010 -0.00010 -0.00064 D6 -3.14124 -0.00000 0.00000 -0.00012 -0.00012 -3.14135 D7 -3.13786 0.00000 0.00000 0.00004 0.00004 -3.13781 D8 0.00164 0.00000 0.00000 0.00003 0.00003 0.00167 D9 0.00282 0.00000 0.00000 0.00006 0.00006 0.00288 D10 -3.14086 0.00000 0.00000 0.00005 0.00005 -3.14082 D11 -3.13557 -0.00000 0.00000 -0.00021 -0.00021 -3.13578 D12 0.00354 -0.00000 0.00000 -0.00024 -0.00024 0.00330 D13 0.00807 -0.00000 0.00000 -0.00020 -0.00020 0.00787 D14 -3.13601 -0.00000 0.00000 -0.00023 -0.00023 -3.13624 D15 3.10914 -0.00000 0.00000 -0.00001 -0.00001 3.10912 D16 -0.01785 0.00000 0.00000 0.00004 0.00004 -0.01781 D17 -0.02991 0.00000 0.00000 0.00002 0.00002 -0.02989 D18 3.12628 0.00000 0.00000 0.00008 0.00008 3.12636 D19 2.22061 0.00000 0.00000 0.00018 0.00018 2.22078 D20 -1.96445 -0.00000 0.00000 0.00014 0.00014 -1.96431 D21 0.08575 0.00000 0.00000 0.00017 0.00017 0.08591 D22 -0.93499 -0.00000 0.00000 0.00012 0.00012 -0.93486 D23 1.16314 -0.00000 0.00000 0.00009 0.00009 1.16323 D24 -3.06985 0.00000 0.00000 0.00011 0.00011 -3.06973 D25 2.95688 0.00000 0.00000 0.00183 0.00183 2.95871 D26 0.86564 0.00001 0.00000 0.00187 0.00187 0.86751 D27 -1.20793 0.00000 0.00000 0.00183 0.00183 -1.20610 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-1.592546D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4991 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3435 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0915 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4546 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0912 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3427 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0916 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4964 -DE/DX = 0.0 ! ! R12 R(5,11) 1.09 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4293 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2606 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2995 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6058 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.4156 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0082 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0279 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2168 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2548 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.5284 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.3058 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.1312 -DE/DX = 0.0 ! ! A12 A(4,3,13) 116.5629 -DE/DX = 0.0 ! ! A13 A(3,4,5) 124.6498 -DE/DX = 0.0 ! ! A14 A(3,4,12) 116.382 -DE/DX = 0.0 ! ! A15 A(5,4,12) 118.9681 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.4649 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.0659 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.4643 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.6108 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4496 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9867 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0846 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5355 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1538 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4913 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.6869 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.2627 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.8124 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.238 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.0367 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -179.9863 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.7836 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.0959 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.165 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -179.9555 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -179.6669 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 0.189 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) 0.4508 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) -179.6933 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.1397 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -1.0204 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -1.7128 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 179.1272 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 127.2414 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -112.5466 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.9224 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -53.5638 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 66.6482 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -175.8828 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.5217 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.7048 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.1045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.589303D+00 0.149786D+01 0.499632D+01 x -0.285211D+00 -0.724933D+00 -0.241812D+01 y 0.473757D+00 0.120417D+01 0.401668D+01 z 0.203683D+00 0.517711D+00 0.172690D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.769756D+02 0.114066D+02 0.126916D+02 aniso 0.860711D+02 0.127544D+02 0.141912D+02 xx 0.791982D+02 0.117360D+02 0.130580D+02 yx -0.176920D+01 -0.262169D+00 -0.291702D+00 yy 0.389710D+02 0.577491D+01 0.642546D+01 zx 0.331269D+02 0.490890D+01 0.546189D+01 zy -0.201901D+01 -0.299186D+00 -0.332890D+00 zz 0.112758D+03 0.167089D+02 0.185912D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02669337 0.00826669 0.03461969 6 1.40566029 -2.28238106 0.97073485 6 3.82310125 -2.85276002 0.44477102 6 5.12255136 -5.09235679 1.36739134 6 7.54102639 -5.66868429 0.86027005 6 8.89232354 -7.93619833 1.87465726 8 9.98920449 -9.28305829 -0.19381767 1 11.11259070 -10.54933877 0.50729697 1 10.38278044 -7.32157429 3.20099981 1 7.56844626 -9.13208154 2.94963632 1 8.66521884 -4.43347817 -0.34536439 1 4.01985128 -6.36721542 2.55641806 1 4.91728447 -1.57962346 -0.75280387 1 0.32892983 -3.56826535 2.17154984 1 -1.64423159 -0.52140394 -1.07889544 1 -0.66315219 1.17032428 1.61149263 1 1.23745920 1.19422355 -1.15316331 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.589303D+00 0.149786D+01 0.499632D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.589303D+00 0.149786D+01 0.499632D+01 Dipole polarizability, Alpha (dipole orientation). 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IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 10 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.9 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 07:38:13 2020.