Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556253/Gau-8328.inp" -scrdir="/scratch/webmo-13362/556253/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8329. 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=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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-cis ------------------------------- 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 0. D3 179.81503 D4 125.32892 D5 169.2533 D6 -114.51761 D7 3.11979 D8 -55.85653 D9 1.04743 D10 178.35978 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) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 178.7944 estimate D2E/DX2 ! ! D13 D(13,3,4,5) 178.3598 estimate D2E/DX2 ! ! D14 D(13,3,4,12) -2.8458 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. Search for a saddle point of order 1. 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 0.075320 -0.034896 4.557932 6 6 0 0.173101 -0.055454 6.052210 7 8 0 -0.586387 1.038840 6.571737 8 1 0 -0.656808 0.915192 7.530841 9 1 0 -0.228203 -1.010776 6.434634 10 1 0 1.229099 0.002973 6.362015 11 1 0 -0.936758 -0.055748 4.155817 12 1 0 2.129853 -0.034630 4.180797 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 4.558688 3.059358 2.510101 1.341421 0.000000 6 C 6.054939 4.556137 3.897455 2.509463 1.497615 7 O 6.679129 5.210431 4.738705 3.482082 2.376168 8 H 7.614627 6.135440 5.624334 4.299888 3.205755 9 H 6.517535 5.042550 4.489515 3.183597 2.136932 10 H 6.479655 5.015256 4.096775 2.629496 2.141811 11 H 4.260450 2.817016 2.778939 2.113550 1.089235 12 H 4.692179 3.424289 2.172860 1.091537 2.088861 13 H 2.728668 2.091799 1.091367 2.175126 3.428098 14 H 2.210122 1.090577 2.098708 2.744613 2.783556 15 H 1.099052 2.156097 3.240325 4.533034 5.062366 16 H 1.098749 2.157391 3.246808 4.544950 5.076511 17 H 1.095316 2.158762 2.672430 4.139893 5.050768 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 4.682827 5.576086 6.431572 5.303998 4.665813 14 H 4.230574 4.719420 5.631032 4.630075 4.904864 15 H 6.539132 7.230073 8.131191 6.839196 7.037355 16 H 6.556310 6.973293 7.931341 7.095859 7.041086 17 H 6.511460 7.231874 8.160359 7.025180 6.769197 11 12 13 14 15 11 H 0.000000 12 H 3.066786 0.000000 13 H 3.840116 2.409280 0.000000 14 H 2.175438 3.807505 3.058763 0.000000 15 H 4.647085 5.355896 3.504079 2.584555 0.000000 16 H 4.666899 5.374814 3.492987 2.571460 1.759787 17 H 4.961483 4.717736 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 3.538263 -0.508799 -0.018451 2 6 0 2.047243 -0.375589 0.072187 3 6 0 1.361113 0.751815 -0.172002 4 6 0 -0.093799 0.918118 -0.075883 5 6 0 -0.985175 -0.022476 0.270733 6 6 0 -2.462292 0.209626 0.355028 7 8 0 -3.121180 -0.757361 -0.466564 8 1 0 -4.069567 -0.707994 -0.270983 9 1 0 -2.792618 0.104158 1.403691 10 1 0 -2.701251 1.237943 0.038821 11 1 0 -0.654436 -1.026441 0.533599 12 1 0 -0.466623 1.920441 -0.294523 13 1 0 1.916670 1.632570 -0.498664 14 1 0 1.498446 -1.277064 0.347000 15 1 0 3.969384 -0.812510 0.945816 16 1 0 3.826836 -1.281513 -0.744322 17 1 0 4.010477 0.433136 -0.317596 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0727581 0.9041738 0.8515799 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 272.1048372876 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= 1.79D-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) = -309.826192378 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.13772 -10.23173 -10.18695 -10.18631 -10.18224 Alpha occ. eigenvalues -- -10.18218 -10.18056 -1.00878 -0.80745 -0.76443 Alpha occ. eigenvalues -- -0.70333 -0.64165 -0.58285 -0.52731 -0.50058 Alpha occ. eigenvalues -- -0.47639 -0.44848 -0.41968 -0.40983 -0.39790 Alpha occ. eigenvalues -- -0.38079 -0.35371 -0.34376 -0.32640 -0.30595 Alpha occ. eigenvalues -- -0.26424 -0.21246 Alpha virt. eigenvalues -- -0.02425 0.07693 0.10279 0.10878 0.11878 Alpha virt. eigenvalues -- 0.13037 0.14821 0.15844 0.17373 0.17610 Alpha virt. eigenvalues -- 0.20158 0.21621 0.23587 0.25962 0.28102 Alpha virt. eigenvalues -- 0.35587 0.37211 0.47956 0.50078 0.51811 Alpha virt. eigenvalues -- 0.53043 0.54247 0.57979 0.58305 0.59627 Alpha virt. eigenvalues -- 0.62473 0.65253 0.65949 0.67170 0.71564 Alpha virt. eigenvalues -- 0.72514 0.74432 0.76532 0.77529 0.81814 Alpha virt. eigenvalues -- 0.83915 0.86157 0.87567 0.87956 0.89369 Alpha virt. eigenvalues -- 0.91029 0.92058 0.95528 0.96760 0.98246 Alpha virt. eigenvalues -- 0.99395 1.03308 1.07546 1.08544 1.18728 Alpha virt. eigenvalues -- 1.20029 1.23276 1.26637 1.34607 1.38363 Alpha virt. eigenvalues -- 1.42436 1.43909 1.51154 1.57212 1.62478 Alpha virt. eigenvalues -- 1.63209 1.65158 1.76712 1.78785 1.80945 Alpha virt. eigenvalues -- 1.85283 1.89929 1.93764 1.96054 1.97415 Alpha virt. eigenvalues -- 2.04431 2.08404 2.11599 2.15426 2.18090 Alpha virt. eigenvalues -- 2.23978 2.25859 2.32756 2.35384 2.36848 Alpha virt. eigenvalues -- 2.38102 2.45525 2.48052 2.50452 2.57693 Alpha virt. eigenvalues -- 2.68859 2.73052 2.76990 2.86504 2.96294 Alpha virt. eigenvalues -- 3.16193 3.71277 4.08499 4.15322 4.19924 Alpha virt. eigenvalues -- 4.33166 4.39469 4.53366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098250 0.367720 -0.018853 0.005332 0.000210 -0.000003 2 C 0.367720 4.876455 0.677082 -0.035983 -0.019318 0.000176 3 C -0.018853 0.677082 4.824592 0.417600 -0.036185 0.004848 4 C 0.005332 -0.035983 0.417600 4.846600 0.647131 -0.009826 5 C 0.000210 -0.019318 -0.036185 0.647131 4.930277 0.382619 6 C -0.000003 0.000176 0.004848 -0.009826 0.382619 4.850429 7 O -0.000000 0.000002 -0.000062 -0.000027 -0.048567 0.228278 8 H -0.000000 -0.000000 0.000004 -0.000061 0.006348 -0.017941 9 H -0.000000 0.000017 -0.000265 -0.001333 -0.033154 0.350672 10 H 0.000000 0.000010 0.000259 -0.001759 -0.052909 0.361580 11 H -0.000031 0.004706 -0.013193 -0.039355 0.353160 -0.052235 12 H -0.000158 0.006002 -0.041473 0.355745 -0.058036 -0.011775 13 H -0.011090 -0.058468 0.357625 -0.042182 0.005872 -0.000146 14 H -0.057163 0.359587 -0.039405 -0.015282 0.006052 -0.000040 15 H 0.367027 -0.030822 -0.001544 -0.000128 0.000008 0.000000 16 H 0.365959 -0.030636 -0.001166 -0.000129 0.000010 -0.000000 17 H 0.373580 -0.036541 -0.004723 0.000095 0.000015 0.000000 7 8 9 10 11 12 1 C -0.000000 -0.000000 -0.000000 0.000000 -0.000031 -0.000158 2 C 0.000002 -0.000000 0.000017 0.000010 0.004706 0.006002 3 C -0.000062 0.000004 -0.000265 0.000259 -0.013193 -0.041473 4 C -0.000027 -0.000061 -0.001333 -0.001759 -0.039355 0.355745 5 C -0.048567 0.006348 -0.033154 -0.052909 0.353160 -0.058036 6 C 0.228278 -0.017941 0.350672 0.361580 -0.052235 -0.011775 7 O 8.284039 0.224566 -0.042230 -0.037638 0.003619 0.000035 8 H 0.224566 0.406772 -0.005616 -0.002144 -0.000190 -0.000013 9 H -0.042230 -0.005616 0.666181 -0.055827 -0.002861 0.000169 10 H -0.037638 -0.002144 -0.055827 0.648814 0.005719 0.008307 11 H 0.003619 -0.000190 -0.002861 0.005719 0.595806 0.006655 12 H 0.000035 -0.000013 0.000169 0.008307 0.006655 0.621427 13 H 0.000000 -0.000000 0.000003 -0.000006 0.000021 -0.006363 14 H -0.000003 -0.000000 0.000006 0.000000 0.004859 0.000028 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000003 16 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000002 17 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000007 13 14 15 16 17 1 C -0.011090 -0.057163 0.367027 0.365959 0.373580 2 C -0.058468 0.359587 -0.030822 -0.030636 -0.036541 3 C 0.357625 -0.039405 -0.001544 -0.001166 -0.004723 4 C -0.042182 -0.015282 -0.000128 -0.000129 0.000095 5 C 0.005872 0.006052 0.000008 0.000010 0.000015 6 C -0.000146 -0.000040 0.000000 -0.000000 0.000000 7 O 0.000000 -0.000003 0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000003 0.000006 -0.000000 0.000000 -0.000000 10 H -0.000006 0.000000 0.000000 -0.000000 -0.000000 11 H 0.000021 0.004859 0.000002 0.000002 0.000002 12 H -0.006363 0.000028 0.000003 0.000002 -0.000007 13 H 0.623485 0.006938 0.000109 0.000160 0.007250 14 H 0.006938 0.603187 -0.000589 -0.000458 0.004474 15 H 0.000109 -0.000589 0.574878 -0.037487 -0.028456 16 H 0.000160 -0.000458 -0.037487 0.573680 -0.027678 17 H 0.007250 0.004474 -0.028456 -0.027678 0.557664 Mulliken charges: 1 1 C -0.490781 2 C -0.079988 3 C -0.125141 4 C -0.126440 5 C -0.083533 6 C -0.086637 7 O -0.612015 8 H 0.388275 9 H 0.124238 10 H 0.125594 11 H 0.133313 12 H 0.119451 13 H 0.116793 14 H 0.127808 15 H 0.156997 16 H 0.157740 17 H 0.154324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021720 2 C 0.047820 3 C -0.008348 4 C -0.006988 5 C 0.049781 6 C 0.163196 7 O -0.223740 Electronic spatial extent (au): = 1350.3376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3317 Y= 0.6717 Z= 1.0954 Tot= 1.3271 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5848 YY= -42.0349 ZZ= -45.7745 XY= -2.3241 XZ= -3.2659 YZ= -2.0140 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5466 YY= -1.9035 ZZ= -5.6431 XY= -2.3241 XZ= -3.2659 YZ= -2.0140 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.3919 YYY= -0.3968 ZZZ= -0.3931 XYY= -0.5850 XXY= -1.6178 XXZ= 6.1725 XZZ= -3.5191 YZZ= -2.0171 YYZ= -1.3194 XYZ= 1.0827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1215.0070 YYYY= -172.9947 ZZZZ= -79.2077 XXXY= 25.9000 XXXZ= -8.4512 YYYX= 6.6485 YYYZ= -2.0565 ZZZX= 4.0120 ZZZY= 0.2138 XXYY= -276.5399 XXZZ= -269.0487 YYZZ= -43.1543 XXYZ= -6.9578 YYXZ= -1.1862 ZZXY= 0.5642 N-N= 2.721048372876D+02 E-N=-1.264322618979D+03 KE= 3.068719814630D+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 -0.000172084 0.000650601 0.000429153 2 6 0.000556065 0.000878468 -0.001701622 3 6 0.000343886 0.000837776 0.000185833 4 6 0.000523229 -0.000683849 -0.000228418 5 6 0.000716109 -0.000838914 0.001916794 6 6 -0.000263231 -0.000887757 -0.000687534 7 8 -0.000044679 0.000001886 -0.000090796 8 1 0.000022417 -0.000041550 0.000021350 9 1 0.000000787 -0.000063912 0.000276632 10 1 -0.000010803 -0.000011704 -0.000103085 11 1 -0.000198033 0.001719152 0.001252681 12 1 -0.000621378 0.002070396 -0.000238960 13 1 -0.000556384 -0.002135560 0.000312023 14 1 -0.000224490 -0.001655316 -0.001279107 15 1 -0.000055626 0.000010939 0.000038453 16 1 -0.000023443 0.000070390 -0.000198485 17 1 0.000007658 0.000078956 0.000095088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135560 RMS 0.000783903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005173308 RMS 0.001269163 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. 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 Eigenvectors required to have negative eigenvalues: D2 D4 D6 D1 D3 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D5 D20 D21 D19 D23 1 -0.40825 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=7.699131072D-03 Lambda=-9.00514842D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05120634 RMS(Int)= 0.00062615 Iteration 2 RMS(Cart)= 0.00116533 RMS(Int)= 0.00003289 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83402 -0.00036 0.00000 -0.00112 -0.00112 2.83290 R2 2.07691 0.00000 0.00000 0.00001 0.00001 2.07692 R3 2.07633 0.00014 0.00000 0.00041 0.00041 2.07675 R4 2.06985 -0.00003 0.00000 -0.00008 -0.00008 2.06977 R5 2.53635 0.00142 0.00000 0.00251 0.00251 2.53886 R6 2.06089 -0.00038 0.00000 -0.00110 -0.00110 2.05979 R7 2.77324 0.00211 0.00000 0.00583 0.00583 2.77907 R8 2.06238 -0.00072 0.00000 -0.00207 -0.00207 2.06032 R9 2.53492 0.00141 0.00000 0.00248 0.00248 2.53740 R10 2.06271 -0.00070 0.00000 -0.00201 -0.00201 2.06069 R11 2.83008 -0.00059 0.00000 -0.00180 -0.00180 2.82829 R12 2.05836 -0.00031 0.00000 -0.00089 -0.00089 2.05747 R13 2.70185 -0.00004 0.00000 -0.00011 -0.00011 2.70175 R14 2.08721 0.00015 0.00000 0.00045 0.00045 2.08767 R15 2.08258 -0.00004 0.00000 -0.00012 -0.00012 2.08246 R16 1.83228 0.00002 0.00000 0.00005 0.00005 1.83233 A1 1.94069 -0.00006 0.00000 -0.00034 -0.00034 1.94035 A2 1.94283 0.00026 0.00000 0.00163 0.00163 1.94446 A3 1.94846 -0.00017 0.00000 -0.00112 -0.00112 1.94733 A4 1.85694 -0.00007 0.00000 -0.00026 -0.00026 1.85668 A5 1.88404 0.00011 0.00000 0.00063 0.00063 1.88467 A6 1.88718 -0.00007 0.00000 -0.00052 -0.00052 1.88665 A7 2.17957 -0.00060 0.00000 -0.00267 -0.00271 2.17687 A8 2.02875 -0.00099 0.00000 -0.00662 -0.00666 2.02209 A9 2.07479 0.00159 0.00000 0.00947 0.00943 2.08423 A10 2.20195 0.00517 0.00000 0.02356 0.02345 2.22540 A11 2.06248 -0.00252 0.00000 -0.01106 -0.01117 2.05131 A12 2.01841 -0.00264 0.00000 -0.01183 -0.01194 2.00648 A13 2.20962 0.00505 0.00000 0.02294 0.02287 2.23249 A14 2.01480 -0.00253 0.00000 -0.01132 -0.01139 2.00342 A15 2.05859 -0.00252 0.00000 -0.01123 -0.01130 2.04728 A16 2.16673 -0.00057 0.00000 -0.00251 -0.00254 2.16419 A17 2.10237 0.00155 0.00000 0.00922 0.00920 2.11156 A18 2.01391 -0.00098 0.00000 -0.00648 -0.00651 2.00740 A19 1.89375 -0.00010 0.00000 -0.00045 -0.00045 1.89330 A20 1.91094 0.00032 0.00000 0.00257 0.00257 1.91351 A21 1.92019 -0.00014 0.00000 -0.00129 -0.00129 1.91889 A22 1.92109 -0.00011 0.00000 -0.00057 -0.00057 1.92053 A23 1.94580 0.00010 0.00000 0.00017 0.00017 1.94597 A24 1.87200 -0.00006 0.00000 -0.00036 -0.00036 1.87164 A25 1.87592 -0.00008 0.00000 -0.00052 -0.00052 1.87540 D1 2.09908 -0.00016 0.00000 0.04917 0.04920 2.14828 D2 -1.05574 0.00012 0.00000 0.06483 0.06481 -0.99094 D3 -2.11692 -0.00012 0.00000 0.04969 0.04972 -2.06720 D4 1.01145 0.00015 0.00000 0.06535 0.06532 1.07676 D5 -0.00617 -0.00014 0.00000 0.04937 0.04940 0.04323 D6 3.12219 0.00013 0.00000 0.06503 0.06500 -3.09599 D7 -3.12744 -0.00072 0.00000 -0.01710 -0.01706 3.13868 D8 0.04343 -0.00134 0.00000 -0.04576 -0.04572 -0.00229 D9 0.02771 -0.00098 0.00000 -0.03302 -0.03307 -0.00536 D10 -3.08461 -0.00160 0.00000 -0.06168 -0.06172 3.13685 D11 -0.00000 -0.00036 0.00000 -0.01072 -0.01072 -0.01072 D12 3.12055 0.00012 0.00000 0.01151 0.01151 3.13206 D13 3.11297 0.00025 0.00000 0.01730 0.01730 3.13026 D14 -0.04967 0.00073 0.00000 0.03953 0.03953 -0.01014 D15 3.13836 -0.00088 0.00000 -0.02395 -0.02392 3.11444 D16 0.01846 -0.00110 0.00000 -0.03698 -0.03701 -0.01856 D17 0.01828 -0.00138 0.00000 -0.04669 -0.04665 -0.02837 D18 -3.10163 -0.00159 0.00000 -0.05971 -0.05974 3.12182 D19 2.18740 -0.00011 0.00000 -0.00477 -0.00475 2.18266 D20 -1.99871 -0.00011 0.00000 -0.00421 -0.00418 -2.00289 D21 0.05445 -0.00007 0.00000 -0.00388 -0.00386 0.05059 D22 -0.97488 0.00012 0.00000 0.00784 0.00782 -0.96706 D23 1.12219 0.00012 0.00000 0.00840 0.00838 1.13057 D24 -3.10783 0.00016 0.00000 0.00873 0.00870 -3.09913 D25 2.95403 0.00015 0.00000 0.00142 0.00142 2.95545 D26 0.86329 -0.00011 0.00000 -0.00110 -0.00110 0.86218 D27 -1.21188 -0.00004 0.00000 -0.00039 -0.00039 -1.21227 Item Value Threshold Converged? Maximum Force 0.005173 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.125178 0.001800 NO RMS Displacement 0.050730 0.001200 NO Predicted change in Energy=-3.824206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025136 -0.003504 -0.029701 2 6 0 -0.017720 -0.016506 1.468737 3 6 0 1.063711 0.008370 2.265539 4 6 0 1.092916 0.001059 3.735853 5 6 0 0.050293 -0.020453 4.581673 6 6 0 0.182310 -0.059879 6.071983 7 8 0 -0.552698 1.036577 6.621160 8 1 0 -0.601161 0.902880 7.580301 9 1 0 -0.219712 -1.014875 6.455158 10 1 0 1.246048 -0.015802 6.356419 11 1 0 -0.973075 -0.017878 4.210030 12 1 0 2.091656 0.016238 4.173367 13 1 0 2.042422 0.038097 1.786024 14 1 0 -1.011299 -0.050949 1.915615 15 1 0 -0.497837 -0.874312 -0.449368 16 1 0 -0.476169 0.885311 -0.437659 17 1 0 1.054668 -0.014967 -0.403271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499107 0.000000 3 C 2.519307 1.343504 0.000000 4 C 3.914023 2.524606 1.470622 0.000000 5 C 4.611474 3.113681 2.528305 1.342735 0.000000 6 C 6.103968 4.607793 3.907754 2.508070 1.496664 7 O 6.756450 5.286080 4.758301 3.479273 2.374956 8 H 7.689338 6.207809 5.640802 4.296855 3.204482 9 H 6.567816 5.089394 4.499679 3.185864 2.138158 10 H 6.501793 5.048420 4.095013 2.625090 2.139994 11 H 4.355680 2.902996 2.816066 2.119792 1.088764 12 H 4.683661 3.430096 2.167151 1.090473 2.082120 13 H 2.714412 2.085146 1.090272 2.169048 3.433317 14 H 2.204700 1.089994 2.105144 2.782749 2.869804 15 H 1.099057 2.155335 3.253963 4.562110 5.132338 16 H 1.098967 2.158193 3.232265 4.545562 5.127501 17 H 1.095273 2.157414 2.668927 4.139332 5.085122 6 7 8 9 10 6 C 0.000000 7 O 1.429703 0.000000 8 H 1.953396 0.969627 0.000000 9 H 1.104745 2.084920 2.255933 0.000000 10 H 1.101991 2.100733 2.398759 1.776611 0.000000 11 H 2.191700 2.664985 3.513524 2.569467 3.087313 12 H 2.693722 3.745049 4.432223 3.407666 2.341324 13 H 4.673228 5.577648 6.427288 5.294036 4.639573 14 H 4.324369 4.851307 5.759051 4.707782 4.981726 15 H 6.607111 7.324402 8.224638 6.911554 7.077917 16 H 6.610780 7.060854 8.018953 7.154537 7.066649 17 H 6.533907 7.282307 8.204976 7.047120 6.762399 11 12 13 14 15 11 H 0.000000 12 H 3.065140 0.000000 13 H 3.869387 2.387951 0.000000 14 H 2.294971 3.838006 3.057766 0.000000 15 H 4.761230 5.372916 3.504623 2.556309 0.000000 16 H 4.760638 5.348885 3.464944 2.588599 1.759795 17 H 5.039275 4.692753 2.402391 3.105922 1.775070 16 17 16 H 0.000000 17 H 1.776273 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 3.576549 -0.470562 -0.032227 2 6 0 2.084651 -0.381606 0.084619 3 6 0 1.362046 0.723381 -0.164071 4 6 0 -0.097564 0.878078 -0.072754 5 6 0 -1.006153 -0.050982 0.265257 6 6 0 -2.476197 0.212593 0.362738 7 8 0 -3.160684 -0.722200 -0.474931 8 1 0 -4.106794 -0.654444 -0.273782 9 1 0 -2.805930 0.094119 1.410451 10 1 0 -2.692027 1.252288 0.068058 11 1 0 -0.704730 -1.070693 0.499227 12 1 0 -0.467576 1.875204 -0.313506 13 1 0 1.901450 1.619794 -0.470959 14 1 0 1.577101 -1.293965 0.397797 15 1 0 4.030290 -0.794734 0.914852 16 1 0 3.876356 -1.209480 -0.788430 17 1 0 4.017335 0.494101 -0.305644 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5264444 0.8849900 0.8386444 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 271.3793308450 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= 1.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.006349 -0.000358 -0.000401 Ang= -0.73 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) = -309.826598236 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194171 -0.000489460 -0.000112018 2 6 0.000526449 -0.000243402 0.000730284 3 6 -0.000615037 -0.000279631 0.001295426 4 6 -0.000476955 0.000200616 -0.001210691 5 6 0.000316508 -0.000187375 -0.000660203 6 6 0.000216095 0.000264754 -0.000195165 7 8 -0.000084314 -0.000045538 0.000222459 8 1 -0.000059799 0.000048796 0.000041961 9 1 0.000092269 -0.000018281 -0.000216144 10 1 0.000099212 -0.000040593 0.000102411 11 1 -0.000401307 0.000177226 -0.000199482 12 1 0.000259114 -0.000150948 -0.000113269 13 1 0.000281423 0.000081281 0.000092295 14 1 -0.000355584 0.000164383 0.000254530 15 1 0.000043266 0.000094102 -0.000018241 16 1 -0.000050541 0.000085771 0.000065832 17 1 0.000015030 0.000338298 -0.000079984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295426 RMS 0.000362225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002229683 RMS 0.000359604 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00160 0.00801 0.01235 0.01298 0.01646 Eigenvalues --- 0.01682 0.02046 0.02100 0.02798 0.02876 Eigenvalues --- 0.06499 0.07095 0.07233 0.07541 0.11252 Eigenvalues --- 0.13871 0.15982 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16026 0.21974 Eigenvalues --- 0.22000 0.22001 0.22004 0.22200 0.32409 Eigenvalues --- 0.32629 0.33189 0.33456 0.33787 0.33821 Eigenvalues --- 0.34206 0.34637 0.34657 0.34747 0.34902 Eigenvalues --- 0.36067 0.41024 0.53458 0.56723 0.56891 Eigenvectors required to have negative eigenvalues: D1 D3 D2 D5 D4 1 0.41339 0.41115 0.40015 0.39876 0.39791 D6 D22 D23 D8 D19 1 0.38552 0.06020 0.05678 -0.05544 0.05091 RFO step: Lambda0=1.599917734D-03 Lambda=-4.70971091D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00997151 RMS(Int)= 0.00003475 Iteration 2 RMS(Cart)= 0.00008400 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83290 0.00015 0.00000 0.00053 0.00053 2.83343 R2 2.07692 -0.00009 0.00000 -0.00030 -0.00030 2.07662 R3 2.07675 0.00007 0.00000 0.00023 0.00023 2.07698 R4 2.06977 0.00004 0.00000 0.00013 0.00013 2.06989 R5 2.53886 -0.00080 0.00000 -0.00161 -0.00161 2.53725 R6 2.05979 0.00042 0.00000 0.00139 0.00139 2.06118 R7 2.77907 -0.00223 0.00000 -0.00708 -0.00708 2.77199 R8 2.06032 0.00021 0.00000 0.00070 0.00070 2.06102 R9 2.53740 -0.00071 0.00000 -0.00143 -0.00143 2.53597 R10 2.06069 0.00019 0.00000 0.00062 0.00062 2.06131 R11 2.82829 -0.00003 0.00000 -0.00010 -0.00010 2.82818 R12 2.05747 0.00045 0.00000 0.00146 0.00146 2.05893 R13 2.70175 0.00018 0.00000 0.00050 0.00050 2.70225 R14 2.08767 -0.00009 0.00000 -0.00032 -0.00032 2.08735 R15 2.08246 0.00012 0.00000 0.00041 0.00041 2.08288 R16 1.83233 0.00004 0.00000 0.00008 0.00008 1.83241 A1 1.94035 0.00015 0.00000 0.00176 0.00175 1.94210 A2 1.94446 -0.00025 0.00000 -0.00256 -0.00256 1.94190 A3 1.94733 0.00013 0.00000 0.00102 0.00102 1.94835 A4 1.85668 0.00002 0.00000 -0.00012 -0.00012 1.85656 A5 1.88467 0.00005 0.00000 0.00183 0.00182 1.88649 A6 1.88665 -0.00010 0.00000 -0.00195 -0.00195 1.88470 A7 2.17687 -0.00019 0.00000 -0.00101 -0.00102 2.17584 A8 2.02209 0.00019 0.00000 0.00108 0.00108 2.02317 A9 2.08423 0.00001 0.00000 -0.00005 -0.00006 2.08417 A10 2.22540 -0.00050 0.00000 -0.00243 -0.00243 2.22297 A11 2.05131 0.00046 0.00000 0.00275 0.00275 2.05406 A12 2.00648 0.00004 0.00000 -0.00033 -0.00033 2.00615 A13 2.23249 -0.00052 0.00000 -0.00253 -0.00253 2.22996 A14 2.00342 0.00005 0.00000 -0.00026 -0.00026 2.00315 A15 2.04728 0.00047 0.00000 0.00279 0.00279 2.05007 A16 2.16419 -0.00038 0.00000 -0.00201 -0.00201 2.16218 A17 2.11156 0.00013 0.00000 0.00068 0.00068 2.11224 A18 2.00740 0.00025 0.00000 0.00133 0.00133 2.00873 A19 1.89330 0.00036 0.00000 0.00213 0.00212 1.89542 A20 1.91351 -0.00035 0.00000 -0.00332 -0.00332 1.91019 A21 1.91889 0.00005 0.00000 0.00119 0.00118 1.92008 A22 1.92053 -0.00002 0.00000 -0.00028 -0.00028 1.92025 A23 1.94597 -0.00006 0.00000 0.00098 0.00098 1.94694 A24 1.87164 0.00001 0.00000 -0.00083 -0.00083 1.87081 A25 1.87540 0.00014 0.00000 0.00100 0.00100 1.87640 D1 2.14828 0.00005 0.00000 0.01795 0.01795 2.16623 D2 -0.99094 -0.00006 0.00000 0.01141 0.01141 -0.97952 D3 -2.06720 0.00001 0.00000 0.01728 0.01728 -2.04992 D4 1.07676 -0.00010 0.00000 0.01074 0.01074 1.08751 D5 0.04323 -0.00021 0.00000 0.01371 0.01371 0.05694 D6 -3.09599 -0.00032 0.00000 0.00718 0.00717 -3.08882 D7 3.13868 -0.00022 0.00000 -0.01179 -0.01179 3.12689 D8 -0.00229 -0.00016 0.00000 -0.01065 -0.01065 -0.01294 D9 -0.00536 -0.00011 0.00000 -0.00504 -0.00504 -0.01040 D10 3.13685 -0.00004 0.00000 -0.00389 -0.00390 3.13295 D11 -0.01072 -0.00008 0.00000 -0.01040 -0.01040 -0.02113 D12 3.13206 -0.00015 0.00000 -0.01248 -0.01248 3.11959 D13 3.13026 -0.00014 0.00000 -0.01152 -0.01152 3.11875 D14 -0.01014 -0.00021 0.00000 -0.01359 -0.01359 -0.02373 D15 3.11444 -0.00011 0.00000 -0.00619 -0.00619 3.10825 D16 -0.01856 -0.00009 0.00000 -0.00645 -0.00645 -0.02501 D17 -0.02837 -0.00004 0.00000 -0.00407 -0.00407 -0.03244 D18 3.12182 -0.00002 0.00000 -0.00433 -0.00433 3.11749 D19 2.18266 0.00015 0.00000 0.01321 0.01322 2.19587 D20 -2.00289 0.00014 0.00000 0.01219 0.01219 -1.99070 D21 0.05059 -0.00004 0.00000 0.00991 0.00991 0.06050 D22 -0.96706 0.00013 0.00000 0.01346 0.01346 -0.95361 D23 1.13057 0.00012 0.00000 0.01244 0.01244 1.14301 D24 -3.09913 -0.00005 0.00000 0.01015 0.01015 -3.08898 D25 2.95545 -0.00017 0.00000 -0.00327 -0.00328 2.95217 D26 0.86218 0.00005 0.00000 -0.00036 -0.00036 0.86182 D27 -1.21227 0.00009 0.00000 0.00023 0.00023 -1.21204 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.038237 0.001800 NO RMS Displacement 0.009999 0.001200 NO Predicted change in Energy=-1.968912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023813 -0.004369 -0.024934 2 6 0 -0.016277 -0.028011 1.473730 3 6 0 1.066283 0.004678 2.267276 4 6 0 1.095505 0.001497 3.733856 5 6 0 0.051314 -0.012133 4.576699 6 6 0 0.182422 -0.055655 6.066920 7 8 0 -0.556800 1.035395 6.621866 8 1 0 -0.607322 0.896120 7.580151 9 1 0 -0.217668 -1.013908 6.443441 10 1 0 1.245820 -0.011574 6.353467 11 1 0 -0.972084 0.000724 4.203088 12 1 0 2.094788 0.010697 4.171116 13 1 0 2.045261 0.039307 1.787792 14 1 0 -1.009028 -0.071183 1.923481 15 1 0 -0.504490 -0.868330 -0.451603 16 1 0 -0.474352 0.890868 -0.422905 17 1 0 1.052308 -0.014718 -0.401579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499386 0.000000 3 C 2.518145 1.342653 0.000000 4 C 3.908588 2.518948 1.466875 0.000000 5 C 4.601722 3.103746 2.522674 1.341979 0.000000 6 C 6.094135 4.597569 3.901557 2.506028 1.496610 7 O 6.752643 5.284535 4.760172 3.484202 2.376936 8 H 7.684174 6.204171 5.641123 4.300460 3.206158 9 H 6.551135 5.070561 4.486246 3.177629 2.135563 10 H 6.494409 5.040337 4.090166 2.623953 2.140969 11 H 4.343732 2.892022 2.811108 2.120167 1.089538 12 H 4.679316 3.425490 2.163901 1.090801 2.083460 13 H 2.715536 2.086409 1.090643 2.165786 3.428772 14 H 2.206252 1.090732 2.104962 2.777013 2.857862 15 H 1.098899 2.156710 3.259106 4.564499 5.130869 16 H 1.099090 2.156709 3.224276 4.531455 5.107619 17 H 1.095340 2.158433 2.668962 4.135692 5.077918 6 7 8 9 10 6 C 0.000000 7 O 1.429967 0.000000 8 H 1.954338 0.969670 0.000000 9 H 1.104576 2.084823 2.256578 0.000000 10 H 1.102210 2.101814 2.400582 1.776110 0.000000 11 H 2.193156 2.663361 3.512740 2.572509 3.089236 12 H 2.693626 3.753279 4.439245 3.400107 2.341773 13 H 4.667989 5.579533 6.428199 5.282535 4.635416 14 H 4.311366 4.848077 5.752822 4.684551 4.971184 15 H 6.604804 7.325359 8.223925 6.902543 7.078601 16 H 6.591288 7.046736 8.004162 7.130271 7.049298 17 H 6.526857 7.281535 8.203171 7.033173 6.757818 11 12 13 14 15 11 H 0.000000 12 H 3.067055 0.000000 13 H 3.865167 2.384010 0.000000 14 H 2.281040 3.833046 3.059297 0.000000 15 H 4.758157 5.375729 3.512823 2.555588 0.000000 16 H 4.737078 5.336684 3.458436 2.591708 1.759691 17 H 5.030046 4.690090 2.404624 3.107764 1.776169 16 17 16 H 0.000000 17 H 1.775170 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 3.571348 -0.474452 -0.035447 2 6 0 2.080481 -0.379116 0.092564 3 6 0 1.361277 0.725883 -0.161293 4 6 0 -0.094738 0.880355 -0.072532 5 6 0 -1.001622 -0.052289 0.257080 6 6 0 -2.470977 0.212501 0.360638 7 8 0 -3.162636 -0.722272 -0.471595 8 1 0 -4.107322 -0.654776 -0.263576 9 1 0 -2.792819 0.094334 1.410658 10 1 0 -2.688293 1.252819 0.068438 11 1 0 -0.699772 -1.075454 0.478697 12 1 0 -0.463317 1.880254 -0.305337 13 1 0 1.900761 1.621486 -0.471705 14 1 0 1.570345 -1.288456 0.412809 15 1 0 4.031728 -0.808331 0.904847 16 1 0 3.859549 -1.209824 -0.799755 17 1 0 4.015619 0.488827 -0.308371 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5216736 0.8869924 0.8400556 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 271.5442995083 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= 1.83D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000447 -0.000172 0.000249 Ang= -0.06 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) = -309.826617765 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 -0.000082382 -0.000340222 -0.000035876 2 6 -0.000181354 -0.000099431 -0.000299560 3 6 0.000228173 -0.000112362 -0.000068352 4 6 0.000288784 -0.000207700 0.000045496 5 6 -0.000193712 0.000366467 0.000331366 6 6 -0.000226038 0.000084526 0.000035866 7 8 0.000098220 -0.000099893 -0.000018104 8 1 0.000017781 -0.000041436 -0.000058636 9 1 0.000039525 -0.000107019 0.000067251 10 1 -0.000051234 0.000081079 -0.000029340 11 1 0.000127637 0.000030924 0.000105137 12 1 -0.000074316 -0.000186749 0.000105963 13 1 -0.000082624 0.000208497 -0.000101539 14 1 0.000105572 0.000199308 -0.000082458 15 1 0.000127355 0.000014610 -0.000036709 16 1 -0.000126713 0.000026153 -0.000008980 17 1 -0.000014675 0.000183250 0.000048474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366467 RMS 0.000148021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585571 RMS 0.000141922 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00128 0.00681 0.01211 0.01298 0.01654 Eigenvalues --- 0.01692 0.02047 0.02095 0.02823 0.02871 Eigenvalues --- 0.06520 0.07071 0.07234 0.07540 0.11253 Eigenvalues --- 0.13874 0.15986 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.16070 0.21966 Eigenvalues --- 0.22001 0.22001 0.22008 0.22270 0.32409 Eigenvalues --- 0.32628 0.33191 0.33457 0.33787 0.33820 Eigenvalues --- 0.34206 0.34637 0.34657 0.34756 0.34913 Eigenvalues --- 0.36294 0.41033 0.53459 0.56751 0.56941 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D20 1 0.33381 0.32540 0.31763 0.30922 -0.24115 D21 D19 D3 D1 D23 1 -0.23436 -0.23217 -0.22841 -0.22507 -0.21610 RFO step: Lambda0=3.484738480D-05 Lambda=-2.73295161D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02292642 RMS(Int)= 0.00023207 Iteration 2 RMS(Cart)= 0.00033789 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83343 0.00003 0.00000 -0.00040 -0.00040 2.83303 R2 2.07662 -0.00006 0.00000 0.00046 0.00046 2.07708 R3 2.07698 0.00008 0.00000 -0.00056 -0.00056 2.07641 R4 2.06989 -0.00003 0.00000 0.00012 0.00012 2.07001 R5 2.53725 0.00038 0.00000 -0.00057 -0.00057 2.53668 R6 2.06118 -0.00014 0.00000 0.00012 0.00012 2.06130 R7 2.77199 0.00059 0.00000 0.00012 0.00012 2.77211 R8 2.06102 -0.00002 0.00000 -0.00018 -0.00018 2.06084 R9 2.53597 0.00042 0.00000 -0.00075 -0.00075 2.53522 R10 2.06131 -0.00003 0.00000 -0.00012 -0.00012 2.06119 R11 2.82818 -0.00001 0.00000 0.00013 0.00013 2.82831 R12 2.05893 -0.00016 0.00000 0.00018 0.00018 2.05911 R13 2.70225 -0.00020 0.00000 0.00068 0.00068 2.70293 R14 2.08735 0.00010 0.00000 -0.00043 -0.00043 2.08691 R15 2.08288 -0.00005 0.00000 0.00011 0.00011 2.08299 R16 1.83241 -0.00005 0.00000 0.00015 0.00015 1.83256 A1 1.94210 0.00013 0.00000 -0.00292 -0.00292 1.93918 A2 1.94190 -0.00006 0.00000 0.00234 0.00234 1.94424 A3 1.94835 -0.00007 0.00000 0.00043 0.00042 1.94878 A4 1.85656 -0.00002 0.00000 0.00009 0.00009 1.85665 A5 1.88649 0.00001 0.00000 -0.00178 -0.00178 1.88471 A6 1.88470 0.00000 0.00000 0.00185 0.00185 1.88655 A7 2.17584 0.00008 0.00000 -0.00019 -0.00019 2.17566 A8 2.02317 -0.00007 0.00000 0.00033 0.00032 2.02349 A9 2.08417 -0.00001 0.00000 -0.00013 -0.00013 2.08404 A10 2.22297 0.00025 0.00000 -0.00127 -0.00128 2.22170 A11 2.05406 -0.00025 0.00000 0.00139 0.00139 2.05545 A12 2.00615 0.00000 0.00000 -0.00012 -0.00012 2.00603 A13 2.22996 0.00023 0.00000 -0.00104 -0.00104 2.22892 A14 2.00315 0.00002 0.00000 -0.00029 -0.00029 2.00286 A15 2.05007 -0.00025 0.00000 0.00133 0.00133 2.05140 A16 2.16218 0.00008 0.00000 0.00025 0.00025 2.16243 A17 2.11224 0.00001 0.00000 -0.00073 -0.00073 2.11151 A18 2.00873 -0.00010 0.00000 0.00050 0.00050 2.00923 A19 1.89542 0.00006 0.00000 -0.00152 -0.00152 1.89390 A20 1.91019 0.00004 0.00000 0.00060 0.00060 1.91079 A21 1.92008 -0.00005 0.00000 0.00027 0.00027 1.92034 A22 1.92025 -0.00001 0.00000 -0.00027 -0.00027 1.91998 A23 1.94694 -0.00004 0.00000 0.00035 0.00035 1.94730 A24 1.87081 -0.00000 0.00000 0.00062 0.00062 1.87143 A25 1.87640 -0.00009 0.00000 0.00060 0.00060 1.87700 D1 2.16623 -0.00011 0.00000 -0.05425 -0.05425 2.11198 D2 -0.97952 -0.00011 0.00000 -0.05112 -0.05112 -1.03064 D3 -2.04992 -0.00009 0.00000 -0.05452 -0.05453 -2.10445 D4 1.08751 -0.00008 0.00000 -0.05139 -0.05139 1.03612 D5 0.05694 -0.00018 0.00000 -0.05024 -0.05024 0.00670 D6 -3.08882 -0.00017 0.00000 -0.04711 -0.04710 -3.13592 D7 3.12689 0.00001 0.00000 0.00935 0.00935 3.13624 D8 -0.01294 0.00000 0.00000 0.01220 0.01220 -0.00074 D9 -0.01040 0.00000 0.00000 0.00611 0.00611 -0.00429 D10 3.13295 -0.00000 0.00000 0.00896 0.00896 -3.14127 D11 -0.02113 -0.00020 0.00000 0.04386 0.04386 0.02274 D12 3.11959 -0.00019 0.00000 0.04236 0.04236 -3.12124 D13 3.11875 -0.00020 0.00000 0.04108 0.04108 -3.12336 D14 -0.02373 -0.00019 0.00000 0.03958 0.03958 0.01585 D15 3.10825 -0.00004 0.00000 0.00940 0.00940 3.11765 D16 -0.02501 0.00001 0.00000 0.00660 0.00660 -0.01841 D17 -0.03244 -0.00004 0.00000 0.01094 0.01094 -0.02150 D18 3.11749 0.00000 0.00000 0.00814 0.00814 3.12562 D19 2.19587 0.00004 0.00000 -0.03157 -0.03157 2.16430 D20 -1.99070 0.00009 0.00000 -0.03246 -0.03247 -2.02317 D21 0.06050 0.00008 0.00000 -0.03120 -0.03120 0.02930 D22 -0.95361 -0.00001 0.00000 -0.02892 -0.02892 -0.98253 D23 1.14301 0.00004 0.00000 -0.02982 -0.02982 1.11319 D24 -3.08898 0.00004 0.00000 -0.02855 -0.02855 -3.11753 D25 2.95217 0.00004 0.00000 0.00244 0.00244 2.95461 D26 0.86182 -0.00005 0.00000 0.00280 0.00280 0.86462 D27 -1.21204 -0.00001 0.00000 0.00198 0.00198 -1.21006 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.096936 0.001800 NO RMS Displacement 0.022937 0.001200 NO Predicted change in Energy= 4.184913D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022937 0.000798 -0.022576 2 6 0 -0.016357 -0.007426 1.476062 3 6 0 1.067383 0.000601 2.268119 4 6 0 1.096406 -0.000446 3.734769 5 6 0 0.051969 -0.033713 4.576130 6 6 0 0.181581 -0.061452 6.066926 7 8 0 -0.552407 1.040917 6.607186 8 1 0 -0.603761 0.915417 7.567407 9 1 0 -0.225085 -1.012310 6.454320 10 1 0 1.244946 -0.020080 6.354233 11 1 0 -0.970738 -0.047495 4.200390 12 1 0 2.095351 0.027368 4.171854 13 1 0 2.046893 0.013353 1.788858 14 1 0 -1.009395 -0.019887 1.927233 15 1 0 -0.484866 -0.881679 -0.436684 16 1 0 -0.496623 0.877982 -0.432390 17 1 0 1.051254 0.007457 -0.399974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499176 0.000000 3 C 2.517568 1.342352 0.000000 4 C 3.907682 2.517945 1.466938 0.000000 5 C 4.598928 3.100933 2.521738 1.341583 0.000000 6 C 6.091886 4.595447 3.901209 2.505910 1.496676 7 O 6.735474 5.264485 4.746944 3.471858 2.375981 8 H 7.670536 6.188794 5.631347 4.291677 3.206020 9 H 6.560342 5.082953 4.496748 3.188442 2.135885 10 H 6.492875 5.038610 4.090022 2.623745 2.141268 11 H 4.338567 2.886939 2.808901 2.119458 1.089633 12 H 4.678552 3.424590 2.163710 1.090737 2.083886 13 H 2.716220 2.086929 1.090548 2.165684 3.427948 14 H 2.206330 1.090796 2.104668 2.775241 2.853654 15 H 1.099143 2.154627 3.240965 4.547308 5.112294 16 H 1.098791 2.157960 3.241706 4.546932 5.120295 17 H 1.095404 2.158594 2.668151 4.134997 5.075617 6 7 8 9 10 6 C 0.000000 7 O 1.430327 0.000000 8 H 1.955116 0.969749 0.000000 9 H 1.104347 2.084766 2.257984 0.000000 10 H 1.102271 2.102422 2.400972 1.776381 0.000000 11 H 2.193625 2.674380 3.521176 2.562629 3.090153 12 H 2.694754 3.737478 4.427597 3.416870 2.342694 13 H 4.667639 5.570326 6.421162 5.289650 4.635395 14 H 4.307808 4.820384 5.731571 4.700485 4.967935 15 H 6.588920 7.301852 8.204217 6.897136 7.060535 16 H 6.601788 7.041682 8.000603 7.146587 7.063839 17 H 6.525479 7.262235 8.187957 7.046298 6.757040 11 12 13 14 15 11 H 0.000000 12 H 3.067136 0.000000 13 H 3.863326 2.383530 0.000000 14 H 2.273654 3.831449 3.059600 0.000000 15 H 4.736496 5.359338 3.487682 2.570198 0.000000 16 H 4.748047 5.351723 3.485829 2.576223 1.759706 17 H 5.025418 4.689579 2.404645 3.108523 1.775268 16 17 16 H 0.000000 17 H 1.776172 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 3.567570 -0.474161 -0.031327 2 6 0 2.075284 -0.382198 0.078919 3 6 0 1.359049 0.727352 -0.161527 4 6 0 -0.097465 0.880583 -0.077903 5 6 0 -1.000937 -0.045473 0.277065 6 6 0 -2.472601 0.213507 0.361780 7 8 0 -3.148370 -0.727718 -0.476830 8 1 0 -4.096482 -0.663461 -0.283524 9 1 0 -2.807550 0.096378 1.407568 10 1 0 -2.690948 1.251935 0.063462 11 1 0 -0.694186 -1.059280 0.532801 12 1 0 -0.467943 1.873159 -0.337221 13 1 0 1.899776 1.626933 -0.457608 14 1 0 1.561568 -1.297279 0.376506 15 1 0 4.017394 -0.774416 0.925554 16 1 0 3.869196 -1.232554 -0.766993 17 1 0 4.010740 0.482670 -0.327948 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4510804 0.8899447 0.8427838 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 271.6560543251 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= 1.83D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.002567 0.000294 -0.000303 Ang= 0.30 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) = -309.826592712 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000097384 -0.000578977 -0.000111231 2 6 -0.000246172 0.000092399 -0.000501216 3 6 0.000363923 -0.000070133 0.000218294 4 6 0.000502430 -0.000140028 -0.000254861 5 6 -0.000439383 0.000169896 0.000655606 6 6 -0.000293163 0.000168428 0.000023438 7 8 0.000126585 -0.000079416 0.000057468 8 1 0.000038132 -0.000119076 -0.000082604 9 1 0.000093914 -0.000186837 0.000067380 10 1 -0.000121604 0.000185014 -0.000048417 11 1 0.000203174 0.000133512 0.000164753 12 1 -0.000098437 -0.000094734 0.000223529 13 1 -0.000085310 0.000116322 -0.000218662 14 1 0.000152980 0.000050710 -0.000165203 15 1 -0.000019887 0.000096276 -0.000200641 16 1 -0.000023088 0.000118080 0.000071974 17 1 -0.000056710 0.000138563 0.000100392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655606 RMS 0.000221076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824124 RMS 0.000241261 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00024 0.00381 0.00949 0.01297 0.01648 Eigenvalues --- 0.01683 0.02046 0.02112 0.02852 0.02919 Eigenvalues --- 0.06525 0.07067 0.07235 0.07539 0.11254 Eigenvalues --- 0.13873 0.15977 0.15996 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16021 0.16130 0.21933 Eigenvalues --- 0.22000 0.22001 0.22018 0.22415 0.32409 Eigenvalues --- 0.32629 0.33192 0.33459 0.33782 0.33819 Eigenvalues --- 0.34206 0.34637 0.34657 0.34759 0.34919 Eigenvalues --- 0.36380 0.41030 0.53459 0.56768 0.57047 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D20 1 -0.39824 -0.38091 -0.37718 -0.35985 0.19870 D19 D21 D3 D1 D23 1 0.19712 0.19574 0.18801 0.18668 0.18460 RFO step: Lambda0=4.184098470D-04 Lambda=-2.78647006D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01178251 RMS(Int)= 0.00006971 Iteration 2 RMS(Cart)= 0.00009568 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83303 0.00013 0.00000 0.00035 0.00035 2.83338 R2 2.07708 0.00001 0.00000 0.00026 0.00026 2.07734 R3 2.07641 0.00008 0.00000 0.00003 0.00003 2.07644 R4 2.07001 -0.00009 0.00000 -0.00028 -0.00028 2.06973 R5 2.53668 0.00071 0.00000 0.00139 0.00139 2.53807 R6 2.06130 -0.00021 0.00000 -0.00073 -0.00073 2.06057 R7 2.77211 0.00081 0.00000 0.00302 0.00302 2.77513 R8 2.06084 0.00002 0.00000 -0.00001 -0.00001 2.06083 R9 2.53522 0.00082 0.00000 0.00157 0.00157 2.53679 R10 2.06119 -0.00000 0.00000 -0.00007 -0.00007 2.06112 R11 2.82831 0.00000 0.00000 0.00008 0.00008 2.82839 R12 2.05911 -0.00025 0.00000 -0.00086 -0.00086 2.05825 R13 2.70293 -0.00025 0.00000 -0.00046 -0.00046 2.70246 R14 2.08691 0.00015 0.00000 0.00038 0.00038 2.08730 R15 2.08299 -0.00012 0.00000 -0.00043 -0.00043 2.08256 R16 1.83256 -0.00007 0.00000 -0.00010 -0.00010 1.83246 A1 1.93918 0.00041 0.00000 0.00278 0.00278 1.94196 A2 1.94424 -0.00024 0.00000 -0.00158 -0.00158 1.94265 A3 1.94878 -0.00014 0.00000 -0.00100 -0.00101 1.94777 A4 1.85665 -0.00006 0.00000 -0.00027 -0.00027 1.85638 A5 1.88471 0.00000 0.00000 0.00045 0.00045 1.88516 A6 1.88655 0.00003 0.00000 -0.00035 -0.00035 1.88620 A7 2.17566 0.00016 0.00000 0.00084 0.00084 2.17649 A8 2.02349 -0.00017 0.00000 -0.00104 -0.00104 2.02245 A9 2.08404 0.00001 0.00000 0.00020 0.00020 2.08424 A10 2.22170 0.00055 0.00000 0.00269 0.00268 2.22438 A11 2.05545 -0.00052 0.00000 -0.00293 -0.00293 2.05252 A12 2.00603 -0.00004 0.00000 0.00023 0.00022 2.00625 A13 2.22892 0.00057 0.00000 0.00289 0.00289 2.23181 A14 2.00286 -0.00003 0.00000 0.00020 0.00020 2.00307 A15 2.05140 -0.00054 0.00000 -0.00310 -0.00310 2.04830 A16 2.16243 0.00001 0.00000 0.00013 0.00012 2.16255 A17 2.11151 0.00008 0.00000 0.00031 0.00031 2.11182 A18 2.00923 -0.00009 0.00000 -0.00045 -0.00045 2.00878 A19 1.89390 0.00030 0.00000 0.00119 0.00119 1.89509 A20 1.91079 -0.00003 0.00000 0.00055 0.00055 1.91133 A21 1.92034 -0.00011 0.00000 -0.00082 -0.00082 1.91952 A22 1.91998 -0.00005 0.00000 0.00026 0.00026 1.92023 A23 1.94730 -0.00015 0.00000 -0.00122 -0.00122 1.94608 A24 1.87143 0.00003 0.00000 0.00005 0.00005 1.87148 A25 1.87700 -0.00023 0.00000 -0.00162 -0.00162 1.87538 D1 2.11198 0.00006 0.00000 -0.02662 -0.02662 2.08536 D2 -1.03064 0.00003 0.00000 -0.02932 -0.02932 -1.05996 D3 -2.10445 0.00009 0.00000 -0.02617 -0.02618 -2.13062 D4 1.03612 0.00006 0.00000 -0.02888 -0.02888 1.00724 D5 0.00670 -0.00013 0.00000 -0.02843 -0.02843 -0.02172 D6 -3.13592 -0.00016 0.00000 -0.03113 -0.03113 3.11614 D7 3.13624 -0.00003 0.00000 0.00004 0.00004 3.13628 D8 -0.00074 -0.00000 0.00000 0.00368 0.00367 0.00294 D9 -0.00429 -0.00000 0.00000 0.00284 0.00284 -0.00145 D10 -3.14127 0.00002 0.00000 0.00647 0.00647 -3.13480 D11 0.02274 -0.00006 0.00000 0.02169 0.02169 0.04443 D12 -3.12124 -0.00009 0.00000 0.01807 0.01807 -3.10317 D13 -3.12336 -0.00008 0.00000 0.01813 0.01813 -3.10523 D14 0.01585 -0.00011 0.00000 0.01452 0.01451 0.03036 D15 3.11765 -0.00008 0.00000 -0.00114 -0.00114 3.11651 D16 -0.01841 -0.00002 0.00000 0.00176 0.00176 -0.01665 D17 -0.02150 -0.00005 0.00000 0.00255 0.00255 -0.01895 D18 3.12562 0.00001 0.00000 0.00546 0.00546 3.13108 D19 2.16430 0.00009 0.00000 0.00217 0.00217 2.16647 D20 -2.02317 0.00019 0.00000 0.00353 0.00353 -2.01964 D21 0.02930 0.00014 0.00000 0.00343 0.00343 0.03273 D22 -0.98253 0.00003 0.00000 -0.00057 -0.00057 -0.98310 D23 1.11319 0.00013 0.00000 0.00078 0.00078 1.11397 D24 -3.11753 0.00008 0.00000 0.00068 0.00068 -3.11684 D25 2.95461 0.00003 0.00000 -0.00036 -0.00035 2.95425 D26 0.86462 -0.00009 0.00000 -0.00190 -0.00190 0.86272 D27 -1.21006 -0.00000 0.00000 -0.00136 -0.00136 -1.21142 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.053544 0.001800 NO RMS Displacement 0.011793 0.001200 NO Predicted change in Energy= 1.802767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024794 0.001207 -0.027291 2 6 0 -0.017842 0.000062 1.471463 3 6 0 1.064115 -0.006248 2.267213 4 6 0 1.092720 -0.001544 3.735464 5 6 0 0.050002 -0.037102 4.580180 6 6 0 0.183448 -0.059736 6.070765 7 8 0 -0.556089 1.038509 6.611207 8 1 0 -0.603037 0.912966 7.571596 9 1 0 -0.214476 -1.012811 6.462347 10 1 0 1.247152 -0.009030 6.354422 11 1 0 -0.973229 -0.059444 4.207604 12 1 0 2.091358 0.029678 4.172928 13 1 0 2.043740 -0.008029 1.788028 14 1 0 -1.012008 0.008447 1.919293 15 1 0 -0.472438 -0.887632 -0.440983 16 1 0 -0.502778 0.871755 -0.441040 17 1 0 1.054058 0.018357 -0.401334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499361 0.000000 3 C 2.518927 1.343089 0.000000 4 C 3.911368 2.521716 1.468537 0.000000 5 C 4.607698 3.109679 2.525706 1.342411 0.000000 6 C 6.100423 4.604092 3.904541 2.506749 1.496718 7 O 6.744113 5.271152 4.752563 3.474215 2.376837 8 H 7.679099 6.195762 5.635675 4.292764 3.205879 9 H 6.572738 5.096420 4.499679 3.188622 2.136472 10 H 6.497732 5.044163 4.091306 2.623518 2.140536 11 H 4.351329 2.898753 2.814021 2.120002 1.089180 12 H 4.681167 3.427464 2.165240 1.090700 2.082654 13 H 2.715070 2.085760 1.090544 2.167254 3.431027 14 H 2.205493 1.090407 2.105125 2.780010 2.865355 15 H 1.099280 2.156875 3.236072 4.547261 5.119416 16 H 1.098806 2.157007 3.249720 4.555377 5.132664 17 H 1.095256 2.157933 2.668680 4.137027 5.081996 6 7 8 9 10 6 C 0.000000 7 O 1.430081 0.000000 8 H 1.953766 0.969698 0.000000 9 H 1.104551 2.084891 2.256110 0.000000 10 H 1.102044 2.101179 2.398914 1.776395 0.000000 11 H 2.193004 2.675222 3.521231 2.562905 3.088926 12 H 2.692564 3.737903 4.426162 3.412491 2.339466 13 H 4.669603 5.578297 6.426766 5.287569 4.635354 14 H 4.320704 4.825240 5.738811 4.724233 4.977398 15 H 6.596852 7.310977 8.213442 6.909282 7.064451 16 H 6.613788 7.054420 8.013370 7.161806 7.072224 17 H 6.530860 7.266981 8.192308 7.055679 6.758571 11 12 13 14 15 11 H 0.000000 12 H 3.066078 0.000000 13 H 3.867698 2.385673 0.000000 14 H 2.289647 3.835388 3.058610 0.000000 15 H 4.748268 5.357488 3.474671 2.581665 0.000000 16 H 4.764278 5.359788 3.496787 2.564330 1.759649 17 H 5.035698 4.690415 2.402805 3.107095 1.775549 16 17 16 H 0.000000 17 H 1.775839 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 3.572789 -0.471952 -0.029202 2 6 0 2.079537 -0.384545 0.073963 3 6 0 1.360727 0.726045 -0.157965 4 6 0 -0.097918 0.877868 -0.081121 5 6 0 -1.004544 -0.043881 0.280092 6 6 0 -2.476208 0.217798 0.356867 7 8 0 -3.151760 -0.731972 -0.471805 8 1 0 -4.099835 -0.662516 -0.280380 9 1 0 -2.815039 0.115320 1.403158 10 1 0 -2.691571 1.252280 0.043873 11 1 0 -0.700351 -1.054373 0.549695 12 1 0 -0.468997 1.867946 -0.348836 13 1 0 1.902655 1.628015 -0.444409 14 1 0 1.567291 -1.304897 0.355998 15 1 0 4.022991 -0.755456 0.932754 16 1 0 3.878710 -1.240390 -0.752591 17 1 0 4.011927 0.481859 -0.340629 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4706273 0.8876518 0.8405138 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 271.4888786276 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= 1.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002266 0.000047 -0.000048 Ang= 0.26 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) = -309.826589976 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053089 -0.000165158 -0.000010170 2 6 0.000098761 0.000093101 0.000169613 3 6 -0.000144497 0.000146852 0.000402889 4 6 -0.000104492 -0.000329148 -0.000404044 5 6 0.000066112 0.000079593 -0.000170818 6 6 -0.000015559 0.000113338 -0.000038554 7 8 -0.000000306 -0.000115191 0.000050022 8 1 -0.000044266 0.000010347 -0.000019517 9 1 0.000091347 -0.000080508 -0.000045509 10 1 0.000043596 0.000074663 0.000009544 11 1 -0.000101933 0.000169984 -0.000054194 12 1 0.000051766 0.000027171 -0.000014143 13 1 0.000058933 0.000019751 0.000009666 14 1 -0.000092138 -0.000136061 0.000085802 15 1 -0.000025994 0.000077446 0.000005951 16 1 0.000042551 0.000067827 0.000056088 17 1 0.000023029 -0.000054005 -0.000032627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404044 RMS 0.000122614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000687514 RMS 0.000115772 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00182 0.00385 0.00912 0.01296 0.01656 Eigenvalues --- 0.01683 0.02047 0.02112 0.02864 0.02882 Eigenvalues --- 0.06529 0.07059 0.07235 0.07538 0.11255 Eigenvalues --- 0.13873 0.15972 0.15996 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16022 0.16140 0.21920 Eigenvalues --- 0.22000 0.22001 0.22015 0.22557 0.32409 Eigenvalues --- 0.32628 0.33191 0.33459 0.33782 0.33818 Eigenvalues --- 0.34206 0.34638 0.34657 0.34761 0.34922 Eigenvalues --- 0.36497 0.41029 0.53458 0.56773 0.57074 Eigenvectors required to have negative eigenvalues: D12 D14 D11 D13 D3 1 -0.43241 -0.43044 -0.42765 -0.42569 0.19401 D1 D5 D4 D2 D6 1 0.19103 0.18847 0.15142 0.14844 0.14589 RFO step: Lambda0=1.548004143D-05 Lambda=-9.56733259D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02063595 RMS(Int)= 0.00020007 Iteration 2 RMS(Cart)= 0.00025354 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83338 -0.00002 0.00000 -0.00003 -0.00003 2.83335 R2 2.07734 -0.00005 0.00000 0.00000 0.00000 2.07734 R3 2.07644 0.00001 0.00000 -0.00019 -0.00019 2.07625 R4 2.06973 0.00003 0.00000 0.00016 0.00016 2.06990 R5 2.53807 -0.00024 0.00000 -0.00102 -0.00102 2.53705 R6 2.06057 0.00012 0.00000 0.00082 0.00082 2.06139 R7 2.77513 -0.00069 0.00000 -0.00445 -0.00445 2.77068 R8 2.06083 0.00005 0.00000 0.00037 0.00037 2.06120 R9 2.53679 -0.00021 0.00000 -0.00086 -0.00086 2.53593 R10 2.06112 0.00004 0.00000 0.00032 0.00032 2.06144 R11 2.82839 -0.00004 0.00000 -0.00016 -0.00016 2.82822 R12 2.05825 0.00011 0.00000 0.00077 0.00077 2.05902 R13 2.70246 -0.00005 0.00000 0.00011 0.00011 2.70257 R14 2.08730 0.00002 0.00000 -0.00004 -0.00004 2.08726 R15 2.08256 0.00005 0.00000 0.00027 0.00027 2.08283 R16 1.83246 -0.00002 0.00000 -0.00000 -0.00000 1.83246 A1 1.94196 0.00003 0.00000 0.00065 0.00065 1.94261 A2 1.94265 -0.00011 0.00000 -0.00161 -0.00161 1.94104 A3 1.94777 0.00005 0.00000 0.00067 0.00067 1.94844 A4 1.85638 0.00003 0.00000 0.00017 0.00017 1.85655 A5 1.88516 -0.00002 0.00000 -0.00031 -0.00031 1.88484 A6 1.88620 0.00001 0.00000 0.00044 0.00044 1.88664 A7 2.17649 -0.00008 0.00000 -0.00081 -0.00082 2.17567 A8 2.02245 0.00008 0.00000 0.00082 0.00081 2.02326 A9 2.08424 -0.00000 0.00000 0.00002 0.00001 2.08425 A10 2.22438 -0.00019 0.00000 -0.00171 -0.00171 2.22268 A11 2.05252 0.00013 0.00000 0.00143 0.00143 2.05395 A12 2.00625 0.00006 0.00000 0.00029 0.00029 2.00654 A13 2.23181 -0.00019 0.00000 -0.00148 -0.00148 2.23033 A14 2.00307 0.00006 0.00000 0.00020 0.00020 2.00327 A15 2.04830 0.00013 0.00000 0.00129 0.00129 2.04959 A16 2.16255 -0.00011 0.00000 -0.00140 -0.00140 2.16115 A17 2.11182 0.00003 0.00000 0.00026 0.00026 2.11208 A18 2.00878 0.00007 0.00000 0.00114 0.00114 2.00992 A19 1.89509 0.00007 0.00000 0.00104 0.00104 1.89613 A20 1.91133 -0.00009 0.00000 -0.00173 -0.00173 1.90960 A21 1.91952 0.00000 0.00000 0.00029 0.00029 1.91981 A22 1.92023 0.00000 0.00000 -0.00007 -0.00007 1.92017 A23 1.94608 0.00000 0.00000 0.00048 0.00048 1.94655 A24 1.87148 0.00000 0.00000 -0.00008 -0.00008 1.87140 A25 1.87538 0.00006 0.00000 0.00053 0.00053 1.87591 D1 2.08536 0.00006 0.00000 -0.01700 -0.01700 2.06836 D2 -1.05996 0.00009 0.00000 -0.01028 -0.01028 -1.07024 D3 -2.13062 0.00005 0.00000 -0.01742 -0.01742 -2.14805 D4 1.00724 0.00008 0.00000 -0.01070 -0.01070 0.99654 D5 -0.02172 0.00002 0.00000 -0.01751 -0.01751 -0.03924 D6 3.11614 0.00006 0.00000 -0.01079 -0.01079 3.10535 D7 3.13628 0.00003 0.00000 0.00834 0.00834 -3.13857 D8 0.00294 0.00001 0.00000 0.00662 0.00662 0.00956 D9 -0.00145 0.00000 0.00000 0.00139 0.00139 -0.00006 D10 -3.13480 -0.00003 0.00000 -0.00033 -0.00033 -3.13513 D11 0.04443 -0.00007 0.00000 0.04188 0.04188 0.08631 D12 -3.10317 -0.00004 0.00000 0.04453 0.04453 -3.05864 D13 -3.10523 -0.00005 0.00000 0.04356 0.04356 -3.06166 D14 0.03036 -0.00001 0.00000 0.04621 0.04621 0.07658 D15 3.11651 -0.00002 0.00000 0.00163 0.00163 3.11813 D16 -0.01665 -0.00000 0.00000 0.00255 0.00255 -0.01410 D17 -0.01895 -0.00006 0.00000 -0.00108 -0.00108 -0.02003 D18 3.13108 -0.00004 0.00000 -0.00015 -0.00015 3.13092 D19 2.16647 0.00013 0.00000 0.00104 0.00104 2.16752 D20 -2.01964 0.00013 0.00000 0.00056 0.00056 -2.01908 D21 0.03273 0.00008 0.00000 -0.00040 -0.00040 0.03234 D22 -0.98310 0.00011 0.00000 0.00017 0.00017 -0.98293 D23 1.11397 0.00011 0.00000 -0.00031 -0.00032 1.11365 D24 -3.11684 0.00006 0.00000 -0.00127 -0.00127 -3.11812 D25 2.95425 -0.00006 0.00000 -0.00326 -0.00326 2.95100 D26 0.86272 0.00000 0.00000 -0.00174 -0.00174 0.86098 D27 -1.21142 -0.00001 0.00000 -0.00190 -0.00190 -1.21332 Item Value Threshold Converged? Maximum Force 0.000688 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.092608 0.001800 NO RMS Displacement 0.020634 0.001200 NO Predicted change in Energy= 3.021491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023286 0.001303 -0.023680 2 6 0 -0.017086 0.019510 1.475012 3 6 0 1.065582 -0.010715 2.268330 4 6 0 1.094845 0.001079 3.734171 5 6 0 0.052377 -0.047258 4.577840 6 6 0 0.186764 -0.059023 6.068380 7 8 0 -0.571807 1.028459 6.604332 8 1 0 -0.618353 0.905577 7.565084 9 1 0 -0.194689 -1.017207 6.463808 10 1 0 1.249656 0.010908 6.351559 11 1 0 -0.970396 -0.089912 4.204588 12 1 0 2.093036 0.052759 4.171134 13 1 0 2.044627 -0.042190 1.788543 14 1 0 -1.010106 0.057454 1.924908 15 1 0 -0.486758 -0.885410 -0.426195 16 1 0 -0.493433 0.874147 -0.445933 17 1 0 1.051946 -0.000076 -0.400021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499346 0.000000 3 C 2.517903 1.342548 0.000000 4 C 3.907645 2.518041 1.466181 0.000000 5 C 4.601869 3.104324 2.522253 1.341959 0.000000 6 C 6.094552 4.598560 3.900645 2.505344 1.496632 7 O 6.733479 5.256960 4.749931 3.474343 2.377697 8 H 7.669339 6.183496 5.633013 4.292908 3.206462 9 H 6.570570 5.098472 4.494814 3.186020 2.135116 10 H 6.492130 5.038395 4.087434 2.621981 2.140780 11 H 4.344419 2.893331 2.810796 2.120092 1.089587 12 H 4.677925 3.423857 2.163413 1.090868 2.083195 13 H 2.715118 2.086329 1.090741 2.165509 3.427720 14 H 2.206365 1.090842 2.105010 2.776226 2.859700 15 H 1.099282 2.157327 3.230373 4.538279 5.102306 16 H 1.098705 2.155769 3.252803 4.556110 5.136651 17 H 1.095343 2.158462 2.668406 4.134415 5.077447 6 7 8 9 10 6 C 0.000000 7 O 1.430138 0.000000 8 H 1.954173 0.969696 0.000000 9 H 1.104530 2.084878 2.255970 0.000000 10 H 1.102189 2.101674 2.400528 1.776444 0.000000 11 H 2.194013 2.677386 3.522480 2.562357 3.090029 12 H 2.691822 3.738159 4.426943 3.410992 2.338224 13 H 4.665719 5.584250 6.431031 5.274780 4.632053 14 H 4.314444 4.799164 5.717025 4.735126 4.970305 15 H 6.581492 7.286867 8.190573 6.897450 7.053826 16 H 6.615870 7.052389 8.012052 7.170146 7.070321 17 H 6.526271 7.263293 8.188590 7.049879 6.754483 11 12 13 14 15 11 H 0.000000 12 H 3.066935 0.000000 13 H 3.863925 2.384974 0.000000 14 H 2.284784 3.830802 3.059399 0.000000 15 H 4.723439 5.354524 3.467563 2.586613 0.000000 16 H 4.773285 5.355540 3.503471 2.560239 1.759680 17 H 5.029946 4.688509 2.403539 3.108160 1.775419 16 17 16 H 0.000000 17 H 1.776111 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 3.568171 -0.474516 -0.022162 2 6 0 2.073484 -0.388707 0.059003 3 6 0 1.360201 0.728490 -0.154386 4 6 0 -0.096591 0.880082 -0.087566 5 6 0 -1.002392 -0.036606 0.286680 6 6 0 -2.474758 0.224340 0.349552 7 8 0 -3.145521 -0.743010 -0.462610 8 1 0 -4.094417 -0.672681 -0.275630 9 1 0 -2.817745 0.142337 1.396272 10 1 0 -2.689983 1.252295 0.015176 11 1 0 -0.697038 -1.040901 0.578826 12 1 0 -0.467690 1.863886 -0.378094 13 1 0 1.906153 1.636492 -0.413586 14 1 0 1.555799 -1.314415 0.313958 15 1 0 4.004386 -0.767713 0.943329 16 1 0 3.883803 -1.235957 -0.748617 17 1 0 4.012210 0.482243 -0.317489 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4219615 0.8905651 0.8421668 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 271.6287558554 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= 1.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002552 0.000149 0.000063 Ang= 0.29 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) = -309.826578959 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.000106011 0.000207192 -0.000024674 2 6 -0.000313865 -0.000484441 -0.000333930 3 6 0.000326729 -0.000106535 -0.000487265 4 6 0.000297852 0.000205390 0.000479773 5 6 -0.000236556 0.000201881 0.000291682 6 6 -0.000215752 -0.000029502 0.000119172 7 8 0.000046992 -0.000091327 -0.000049253 8 1 -0.000004222 -0.000034499 -0.000041694 9 1 0.000102404 -0.000069135 0.000095362 10 1 -0.000066850 0.000125674 -0.000031252 11 1 0.000191482 -0.000013911 0.000108187 12 1 -0.000087289 -0.000198775 0.000094782 13 1 -0.000103196 0.000167637 -0.000089329 14 1 0.000191899 0.000093673 -0.000100453 15 1 -0.000076280 0.000053418 0.000054385 16 1 0.000079481 0.000058046 -0.000135482 17 1 -0.000026817 -0.000084788 0.000049991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487265 RMS 0.000186726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001067837 RMS 0.000186078 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00195 0.00375 0.00829 0.01295 0.01675 Eigenvalues --- 0.01683 0.02047 0.02156 0.02860 0.03031 Eigenvalues --- 0.06531 0.07059 0.07235 0.07538 0.11255 Eigenvalues --- 0.13873 0.15986 0.15996 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16016 0.16145 0.21935 Eigenvalues --- 0.22000 0.22001 0.22017 0.22517 0.32409 Eigenvalues --- 0.32630 0.33191 0.33460 0.33781 0.33818 Eigenvalues --- 0.34207 0.34637 0.34657 0.34762 0.34924 Eigenvalues --- 0.36608 0.41027 0.53458 0.56777 0.57108 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D2 1 -0.51418 -0.47590 -0.46599 -0.42771 0.13175 D4 D6 D1 D3 D5 1 0.13045 0.12245 0.10376 0.10245 0.09445 RFO step: Lambda0=3.879256697D-07 Lambda=-2.27667007D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00722041 RMS(Int)= 0.00002920 Iteration 2 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83335 0.00005 0.00000 0.00013 0.00013 2.83348 R2 2.07734 -0.00003 0.00000 -0.00016 -0.00016 2.07718 R3 2.07625 0.00006 0.00000 0.00025 0.00025 2.07651 R4 2.06990 -0.00004 0.00000 -0.00012 -0.00012 2.06978 R5 2.53705 0.00049 0.00000 0.00087 0.00087 2.53792 R6 2.06139 -0.00021 0.00000 -0.00062 -0.00062 2.06078 R7 2.77068 0.00107 0.00000 0.00297 0.00297 2.77365 R8 2.06120 -0.00006 0.00000 -0.00018 -0.00018 2.06102 R9 2.53593 0.00045 0.00000 0.00080 0.00080 2.53673 R10 2.06144 -0.00005 0.00000 -0.00016 -0.00016 2.06128 R11 2.82822 0.00008 0.00000 0.00019 0.00019 2.82841 R12 2.05902 -0.00022 0.00000 -0.00062 -0.00062 2.05840 R13 2.70257 -0.00015 0.00000 -0.00042 -0.00042 2.70214 R14 2.08726 0.00006 0.00000 0.00021 0.00021 2.08747 R15 2.08283 -0.00006 0.00000 -0.00019 -0.00019 2.08265 R16 1.83246 -0.00004 0.00000 -0.00008 -0.00008 1.83238 A1 1.94261 -0.00010 0.00000 -0.00045 -0.00045 1.94215 A2 1.94104 0.00021 0.00000 0.00121 0.00121 1.94225 A3 1.94844 -0.00008 0.00000 -0.00055 -0.00055 1.94789 A4 1.85655 -0.00003 0.00000 -0.00006 -0.00006 1.85649 A5 1.88484 0.00005 0.00000 0.00022 0.00022 1.88507 A6 1.88664 -0.00005 0.00000 -0.00037 -0.00037 1.88628 A7 2.17567 0.00014 0.00000 0.00063 0.00062 2.17629 A8 2.02326 -0.00008 0.00000 -0.00043 -0.00044 2.02282 A9 2.08425 -0.00006 0.00000 -0.00018 -0.00019 2.08406 A10 2.22268 0.00021 0.00000 0.00106 0.00106 2.22373 A11 2.05395 -0.00023 0.00000 -0.00133 -0.00133 2.05262 A12 2.00654 0.00003 0.00000 0.00025 0.00025 2.00679 A13 2.23033 0.00019 0.00000 0.00093 0.00093 2.23126 A14 2.00327 0.00003 0.00000 0.00031 0.00030 2.00357 A15 2.04959 -0.00023 0.00000 -0.00125 -0.00125 2.04834 A16 2.16115 0.00020 0.00000 0.00093 0.00093 2.16208 A17 2.11208 -0.00006 0.00000 -0.00015 -0.00015 2.11193 A18 2.00992 -0.00014 0.00000 -0.00080 -0.00081 2.00912 A19 1.89613 -0.00007 0.00000 -0.00033 -0.00033 1.89580 A20 1.90960 0.00012 0.00000 0.00105 0.00105 1.91065 A21 1.91981 -0.00002 0.00000 -0.00033 -0.00033 1.91948 A22 1.92017 -0.00001 0.00000 0.00011 0.00011 1.92028 A23 1.94655 -0.00000 0.00000 -0.00035 -0.00035 1.94621 A24 1.87140 -0.00002 0.00000 -0.00012 -0.00012 1.87129 A25 1.87591 -0.00005 0.00000 -0.00034 -0.00034 1.87557 D1 2.06836 0.00012 0.00000 0.01146 0.01146 2.07982 D2 -1.07024 -0.00001 0.00000 0.00445 0.00445 -1.06579 D3 -2.14805 0.00016 0.00000 0.01188 0.01188 -2.13616 D4 0.99654 0.00002 0.00000 0.00487 0.00487 1.00141 D5 -0.03924 0.00019 0.00000 0.01187 0.01187 -0.02736 D6 3.10535 0.00005 0.00000 0.00487 0.00487 3.11021 D7 -3.13857 -0.00008 0.00000 -0.00620 -0.00620 3.13842 D8 0.00956 0.00004 0.00000 -0.00227 -0.00227 0.00729 D9 -0.00006 0.00006 0.00000 0.00103 0.00103 0.00097 D10 -3.13513 0.00018 0.00000 0.00497 0.00497 -3.13016 D11 0.08631 0.00013 0.00000 -0.00065 -0.00065 0.08566 D12 -3.05864 0.00002 0.00000 -0.00435 -0.00435 -3.06299 D13 -3.06166 0.00001 0.00000 -0.00450 -0.00450 -3.06616 D14 0.07658 -0.00010 0.00000 -0.00820 -0.00820 0.06838 D15 3.11813 -0.00000 0.00000 -0.00272 -0.00272 3.11542 D16 -0.01410 0.00006 0.00000 0.00026 0.00027 -0.01384 D17 -0.02003 0.00011 0.00000 0.00106 0.00106 -0.01897 D18 3.13092 0.00017 0.00000 0.00404 0.00404 3.13497 D19 2.16752 0.00010 0.00000 0.01313 0.01313 2.18065 D20 -2.01908 0.00012 0.00000 0.01369 0.01369 -2.00539 D21 0.03234 0.00016 0.00000 0.01397 0.01397 0.04631 D22 -0.98293 0.00004 0.00000 0.01031 0.01031 -0.97263 D23 1.11365 0.00006 0.00000 0.01086 0.01086 1.12452 D24 -3.11812 0.00010 0.00000 0.01115 0.01115 -3.10696 D25 2.95100 0.00004 0.00000 -0.00050 -0.00050 2.95049 D26 0.86098 -0.00006 0.00000 -0.00164 -0.00164 0.85934 D27 -1.21332 -0.00003 0.00000 -0.00135 -0.00135 -1.21467 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.025771 0.001800 NO RMS Displacement 0.007218 0.001200 NO Predicted change in Energy=-1.120544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023087 0.001572 -0.026017 2 6 0 -0.017476 0.015465 1.472785 3 6 0 1.065063 -0.014353 2.267074 4 6 0 1.095069 0.000605 3.734445 5 6 0 0.053364 -0.043877 4.579939 6 6 0 0.188557 -0.055998 6.070502 7 8 0 -0.580018 1.023638 6.607466 8 1 0 -0.625347 0.899010 7.568009 9 1 0 -0.182897 -1.018151 6.466123 10 1 0 1.250799 0.024545 6.352914 11 1 0 -0.969637 -0.085649 4.208170 12 1 0 2.093514 0.047681 4.171132 13 1 0 2.043736 -0.044281 1.786654 14 1 0 -1.010295 0.056596 1.922056 15 1 0 -0.494913 -0.879320 -0.430911 16 1 0 -0.485043 0.880258 -0.446926 17 1 0 1.051928 -0.008337 -0.401553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499415 0.000000 3 C 2.518777 1.343010 0.000000 4 C 3.910271 2.520532 1.467753 0.000000 5 C 4.606280 3.108528 2.524628 1.342382 0.000000 6 C 6.099036 4.602886 3.903339 2.506418 1.496731 7 O 6.738803 5.262872 4.756334 3.479478 2.377316 8 H 7.674315 6.188855 5.638406 4.296880 3.205971 9 H 6.574964 5.101877 4.494109 3.183257 2.136052 10 H 6.496042 5.042248 4.090244 2.623205 2.140554 11 H 4.349879 2.898131 2.812994 2.120109 1.089260 12 H 4.680263 3.426134 2.164947 1.090782 2.082719 13 H 2.714941 2.085829 1.090643 2.166997 3.429873 14 H 2.205877 1.090516 2.105037 2.778569 2.864578 15 H 1.099197 2.156999 3.234319 4.544502 5.109519 16 H 1.098840 2.156797 3.250992 4.555700 5.139385 17 H 1.095280 2.158086 2.668666 4.136232 5.080714 6 7 8 9 10 6 C 0.000000 7 O 1.429913 0.000000 8 H 1.953717 0.969654 0.000000 9 H 1.104641 2.084847 2.255088 0.000000 10 H 1.102089 2.101160 2.400223 1.776377 0.000000 11 H 2.193302 2.671880 3.518041 2.566490 3.089078 12 H 2.692065 3.746464 4.433480 3.403678 2.338990 13 H 4.668317 5.591491 6.437226 5.272926 4.635107 14 H 4.319668 4.803476 5.721419 4.742174 4.974543 15 H 6.588881 7.291587 8.195254 6.905483 7.062914 16 H 6.618699 7.056488 8.016185 7.175339 7.069880 17 H 6.529562 7.270115 8.194538 7.050495 6.757473 11 12 13 14 15 11 H 0.000000 12 H 3.066275 0.000000 13 H 3.865989 2.386770 0.000000 14 H 2.290896 3.833022 3.058696 0.000000 15 H 4.730364 5.360791 3.472697 2.584184 0.000000 16 H 4.778883 5.354307 3.498339 2.562495 1.759678 17 H 5.034108 4.690148 2.402753 3.107433 1.775441 16 17 16 H 0.000000 17 H 1.775933 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 3.570526 -0.475994 -0.022988 2 6 0 2.076089 -0.388534 0.062188 3 6 0 1.362339 0.728819 -0.151726 4 6 0 -0.096111 0.881109 -0.088259 5 6 0 -1.004451 -0.035233 0.282180 6 6 0 -2.476645 0.227267 0.344963 7 8 0 -3.148816 -0.747348 -0.456888 8 1 0 -4.097273 -0.674952 -0.268693 9 1 0 -2.818995 0.156216 1.392809 10 1 0 -2.691478 1.251813 0.000357 11 1 0 -0.701155 -1.039955 0.573784 12 1 0 -0.466065 1.866474 -0.374608 13 1 0 1.909224 1.635722 -0.412393 14 1 0 1.558329 -1.314668 0.314033 15 1 0 4.007846 -0.778653 0.938980 16 1 0 3.884684 -1.230824 -0.757145 17 1 0 4.014932 0.482999 -0.310170 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4223716 0.8892529 0.8405030 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 271.5170638959 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= 1.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000819 -0.000001 0.000066 Ang= 0.09 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) = -309.826593510 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018115 -0.000013914 0.000023498 2 6 0.000035389 0.000039047 0.000075285 3 6 -0.000056658 0.000122169 -0.000011715 4 6 -0.000073559 -0.000152130 0.000020497 5 6 0.000084697 0.000053807 -0.000142928 6 6 -0.000057325 0.000036689 0.000012612 7 8 -0.000005950 -0.000072058 -0.000000473 8 1 -0.000022716 0.000013822 -0.000013080 9 1 0.000071590 -0.000035723 -0.000012062 10 1 0.000015214 0.000054760 0.000012109 11 1 -0.000040923 0.000052490 0.000000776 12 1 0.000026365 -0.000015890 -0.000036852 13 1 0.000017937 0.000022876 0.000027380 14 1 -0.000027528 -0.000077530 0.000036323 15 1 -0.000062191 0.000027878 -0.000008700 16 1 0.000066517 0.000026120 0.000030348 17 1 0.000011026 -0.000082414 -0.000013018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152130 RMS 0.000052829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160070 RMS 0.000053617 Search for a saddle point. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00201 0.00065 0.00455 0.01294 0.01676 Eigenvalues --- 0.01725 0.02047 0.02221 0.02841 0.02890 Eigenvalues --- 0.06535 0.07058 0.07236 0.07538 0.11256 Eigenvalues --- 0.13875 0.15982 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16025 0.16162 0.21915 Eigenvalues --- 0.21999 0.22001 0.22014 0.22611 0.32409 Eigenvalues --- 0.32629 0.33190 0.33460 0.33780 0.33818 Eigenvalues --- 0.34207 0.34637 0.34657 0.34763 0.34926 Eigenvalues --- 0.36681 0.41023 0.53458 0.56778 0.57112 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D2 1 -0.49748 -0.45856 -0.44679 -0.40787 0.15745 D4 D6 D1 D3 D5 1 0.15621 0.14633 0.13521 0.13397 0.12409 RFO step: Lambda0=8.523315742D-07 Lambda=-8.18633608D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08398456 RMS(Int)= 0.00441684 Iteration 2 RMS(Cart)= 0.00503297 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83348 -0.00003 0.00000 -0.00035 -0.00035 2.83313 R2 2.07718 0.00001 0.00000 -0.00012 -0.00012 2.07706 R3 2.07651 -0.00002 0.00000 -0.00005 -0.00005 2.07646 R4 2.06978 0.00002 0.00000 0.00030 0.00030 2.07008 R5 2.53792 -0.00012 0.00000 -0.00173 -0.00173 2.53619 R6 2.06078 0.00004 0.00000 0.00105 0.00105 2.06183 R7 2.77365 -0.00016 0.00000 -0.00488 -0.00488 2.76877 R8 2.06102 0.00000 0.00000 0.00030 0.00030 2.06132 R9 2.53673 -0.00013 0.00000 -0.00173 -0.00173 2.53500 R10 2.06128 0.00001 0.00000 0.00039 0.00039 2.06167 R11 2.82841 -0.00000 0.00000 -0.00006 -0.00006 2.82835 R12 2.05840 0.00004 0.00000 0.00103 0.00103 2.05943 R13 2.70214 -0.00003 0.00000 -0.00105 -0.00105 2.70109 R14 2.08747 0.00000 0.00000 0.00026 0.00026 2.08773 R15 2.08265 0.00002 0.00000 0.00055 0.00055 2.08320 R16 1.83238 -0.00001 0.00000 -0.00030 -0.00030 1.83208 A1 1.94215 0.00001 0.00000 0.00232 0.00232 1.94447 A2 1.94225 -0.00004 0.00000 -0.00327 -0.00328 1.93898 A3 1.94789 0.00002 0.00000 0.00073 0.00073 1.94862 A4 1.85649 0.00001 0.00000 0.00029 0.00029 1.85678 A5 1.88507 -0.00001 0.00000 0.00097 0.00097 1.88603 A6 1.88628 0.00001 0.00000 -0.00104 -0.00104 1.88524 A7 2.17629 -0.00003 0.00000 -0.00102 -0.00102 2.17527 A8 2.02282 0.00004 0.00000 0.00130 0.00130 2.02413 A9 2.08406 -0.00001 0.00000 -0.00027 -0.00027 2.08379 A10 2.22373 -0.00012 0.00000 -0.00329 -0.00330 2.22044 A11 2.05262 0.00009 0.00000 0.00314 0.00313 2.05575 A12 2.00679 0.00003 0.00000 0.00020 0.00020 2.00699 A13 2.23126 -0.00013 0.00000 -0.00395 -0.00395 2.22730 A14 2.00357 0.00002 0.00000 -0.00014 -0.00014 2.00344 A15 2.04834 0.00011 0.00000 0.00410 0.00410 2.05244 A16 2.16208 0.00003 0.00000 0.00077 0.00076 2.16284 A17 2.11193 -0.00000 0.00000 0.00116 0.00115 2.11308 A18 2.00912 -0.00003 0.00000 -0.00202 -0.00203 2.00708 A19 1.89580 -0.00004 0.00000 -0.00002 -0.00002 1.89578 A20 1.91065 -0.00001 0.00000 -0.00135 -0.00135 1.90930 A21 1.91948 0.00002 0.00000 0.00098 0.00098 1.92046 A22 1.92028 0.00002 0.00000 0.00104 0.00104 1.92132 A23 1.94621 0.00002 0.00000 0.00059 0.00059 1.94680 A24 1.87129 -0.00001 0.00000 -0.00128 -0.00128 1.87001 A25 1.87557 0.00004 0.00000 0.00197 0.00197 1.87754 D1 2.07982 0.00007 0.00000 0.08389 0.08389 2.16371 D2 -1.06579 0.00008 0.00000 0.08673 0.08673 -0.97906 D3 -2.13616 0.00006 0.00000 0.08363 0.08363 -2.05254 D4 1.00141 0.00007 0.00000 0.08647 0.08647 1.08788 D5 -0.02736 0.00007 0.00000 0.08054 0.08054 0.05317 D6 3.11021 0.00007 0.00000 0.08338 0.08338 -3.08959 D7 3.13842 0.00005 0.00000 0.00624 0.00624 -3.13853 D8 0.00729 0.00004 0.00000 0.00056 0.00056 0.00784 D9 0.00097 0.00004 0.00000 0.00330 0.00331 0.00428 D10 -3.13016 0.00004 0.00000 -0.00238 -0.00238 -3.13254 D11 0.08566 0.00001 0.00000 0.06474 0.06475 0.15040 D12 -3.06299 0.00002 0.00000 0.06756 0.06756 -2.99543 D13 -3.06616 0.00002 0.00000 0.07031 0.07031 -2.99585 D14 0.06838 0.00002 0.00000 0.07313 0.07313 0.14150 D15 3.11542 0.00003 0.00000 -0.00448 -0.00448 3.11093 D16 -0.01384 0.00004 0.00000 0.00494 0.00495 -0.00889 D17 -0.01897 0.00003 0.00000 -0.00735 -0.00735 -0.02632 D18 3.13497 0.00004 0.00000 0.00207 0.00208 3.13704 D19 2.18065 0.00008 0.00000 0.09475 0.09475 2.27539 D20 -2.00539 0.00007 0.00000 0.09520 0.09519 -1.91020 D21 0.04631 0.00007 0.00000 0.09341 0.09341 0.13972 D22 -0.97263 0.00007 0.00000 0.08585 0.08586 -0.88677 D23 1.12452 0.00006 0.00000 0.08630 0.08630 1.21082 D24 -3.10696 0.00006 0.00000 0.08452 0.08452 -3.02244 D25 2.95049 -0.00002 0.00000 -0.01006 -0.01006 2.94043 D26 0.85934 0.00000 0.00000 -0.00902 -0.00902 0.85032 D27 -1.21467 -0.00001 0.00000 -0.00847 -0.00847 -1.22314 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.279317 0.001800 NO RMS Displacement 0.084407 0.001200 NO Predicted change in Energy=-4.502176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014708 -0.003889 -0.019271 2 6 0 -0.014197 0.042436 1.478962 3 6 0 1.071163 -0.027264 2.265314 4 6 0 1.108549 0.008811 3.729563 5 6 0 0.069555 -0.041467 4.576611 6 6 0 0.206016 -0.036313 6.067068 7 8 0 -0.674214 0.954414 6.602526 8 1 0 -0.713715 0.822964 7.562258 9 1 0 -0.058859 -1.033051 6.463170 10 1 0 1.253723 0.157758 6.349713 11 1 0 -0.953740 -0.110240 4.208083 12 1 0 2.108417 0.081543 4.159947 13 1 0 2.044688 -0.116989 1.781524 14 1 0 -1.000440 0.141191 1.935047 15 1 0 -0.619369 -0.813181 -0.407974 16 1 0 -0.373549 0.928828 -0.451346 17 1 0 1.030757 -0.156145 -0.399335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499228 0.000000 3 C 2.517135 1.342093 0.000000 4 C 3.905176 2.515331 1.465170 0.000000 5 C 4.596362 3.099916 2.519031 1.341464 0.000000 6 C 6.089431 4.594063 3.898961 2.506099 1.496700 7 O 6.726154 5.245782 4.777179 3.510887 2.376826 8 H 7.661192 6.172928 5.653874 4.321231 3.205439 9 H 6.564040 5.099117 4.462124 3.149750 2.135143 10 H 6.490396 5.034395 4.092661 2.628392 2.141456 11 H 4.338170 2.890354 2.807395 2.120421 1.089805 12 H 4.675123 3.419752 2.162723 1.090989 2.084634 13 H 2.715966 2.087095 1.090804 2.164957 3.423356 14 H 2.207018 1.091073 2.104517 2.772299 2.855891 15 H 1.099135 2.158435 3.259146 4.558573 5.090800 16 H 1.098815 2.154279 3.222041 4.530237 5.139861 17 H 1.095439 2.158556 2.668070 4.132924 5.069230 6 7 8 9 10 6 C 0.000000 7 O 1.429356 0.000000 8 H 1.954445 0.969497 0.000000 9 H 1.104781 2.085209 2.254246 0.000000 10 H 1.102380 2.101313 2.404907 1.775886 0.000000 11 H 2.192333 2.635333 3.489839 2.595729 3.087279 12 H 2.696318 3.804094 4.482171 3.353244 2.351889 13 H 4.664023 5.637587 6.473730 5.213625 4.644293 14 H 4.308206 4.749012 5.675608 4.771720 4.956894 15 H 6.573504 7.230112 8.136982 6.897473 7.079373 16 H 6.614917 7.060324 8.021520 7.194341 7.035408 17 H 6.519887 7.291524 8.209068 7.003584 6.760021 11 12 13 14 15 11 H 0.000000 12 H 3.068534 0.000000 13 H 3.857304 2.387545 0.000000 14 H 2.287376 3.823445 3.059906 0.000000 15 H 4.681230 5.395114 3.517923 2.558474 0.000000 16 H 4.809008 5.304911 3.453594 2.590027 1.759803 17 H 5.016834 4.690938 2.405355 3.108618 1.776143 16 17 16 H 0.000000 17 H 1.775373 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 3.560632 -0.494508 -0.006402 2 6 0 2.065202 -0.396969 0.036692 3 6 0 1.369661 0.738192 -0.133154 4 6 0 -0.086250 0.899071 -0.099050 5 6 0 -1.002411 -0.011784 0.262226 6 6 0 -2.474651 0.254733 0.302077 7 8 0 -3.147402 -0.793837 -0.398613 8 1 0 -4.094789 -0.710995 -0.210149 9 1 0 -2.813358 0.286800 1.353168 10 1 0 -2.691977 1.241110 -0.139592 11 1 0 -0.707284 -1.014053 0.572114 12 1 0 -0.444933 1.883432 -0.403413 13 1 0 1.930247 1.654460 -0.323022 14 1 0 1.530536 -1.330298 0.219633 15 1 0 3.960610 -0.937142 0.916740 16 1 0 3.891101 -1.142993 -0.829598 17 1 0 4.025959 0.487966 -0.141315 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2759595 0.8944485 0.8396869 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 271.6414183549 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= 1.86D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 0.005584 0.000253 0.000822 Ang= 0.65 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) = -309.826549665 A.U. after 11 cycles NFock= 11 Conv=0.98D-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 -0.000131920 0.000140895 -0.000156059 2 6 -0.000633260 -0.000715623 -0.000587990 3 6 0.000468683 -0.000889389 -0.000717341 4 6 0.000531485 0.000950681 0.000750038 5 6 -0.000509466 0.000222834 0.000473932 6 6 -0.000108923 0.000011988 0.000328044 7 8 0.000112487 -0.000025180 -0.000154422 8 1 0.000133073 -0.000016125 -0.000057236 9 1 -0.000189611 0.000000340 0.000209703 10 1 -0.000123525 -0.000136587 -0.000000951 11 1 0.000388606 -0.000448910 0.000188016 12 1 -0.000135382 -0.000208574 0.000227973 13 1 -0.000131725 0.000248226 -0.000206870 14 1 0.000383082 0.000533181 -0.000205267 15 1 0.000196357 0.000065605 0.000233076 16 1 -0.000198233 0.000088552 -0.000399506 17 1 -0.000051728 0.000178085 0.000074859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950681 RMS 0.000366776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975011 RMS 0.000363062 Search for a saddle point. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00318 0.00238 0.00459 0.01295 0.01676 Eigenvalues --- 0.01729 0.02047 0.02241 0.02844 0.02901 Eigenvalues --- 0.06535 0.07059 0.07236 0.07538 0.11257 Eigenvalues --- 0.13875 0.15988 0.15995 0.15996 0.15999 Eigenvalues --- 0.16000 0.16001 0.16026 0.16164 0.21919 Eigenvalues --- 0.22000 0.22001 0.22013 0.22610 0.32409 Eigenvalues --- 0.32631 0.33190 0.33460 0.33781 0.33819 Eigenvalues --- 0.34207 0.34638 0.34657 0.34764 0.34926 Eigenvalues --- 0.36728 0.41024 0.53458 0.56780 0.57129 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D10 1 -0.53328 -0.49063 -0.47574 -0.43308 -0.10277 D18 D2 D4 D6 D8 1 -0.08735 0.08710 0.08587 0.07652 -0.06776 RFO step: Lambda0=3.855976201D-05 Lambda=-1.44748713D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06239887 RMS(Int)= 0.00231486 Iteration 2 RMS(Cart)= 0.00268018 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83313 0.00023 0.00000 0.00029 0.00029 2.83342 R2 2.07706 -0.00024 0.00000 -0.00015 -0.00015 2.07692 R3 2.07646 0.00030 0.00000 0.00027 0.00027 2.07673 R4 2.07008 -0.00010 0.00000 -0.00023 -0.00023 2.06985 R5 2.53619 0.00098 0.00000 0.00141 0.00141 2.53760 R6 2.06183 -0.00038 0.00000 -0.00090 -0.00090 2.06093 R7 2.76877 0.00198 0.00000 0.00438 0.00438 2.77315 R8 2.06132 -0.00005 0.00000 -0.00027 -0.00027 2.06105 R9 2.53500 0.00087 0.00000 0.00134 0.00134 2.53634 R10 2.06167 -0.00005 0.00000 -0.00031 -0.00031 2.06136 R11 2.82835 0.00031 0.00000 0.00021 0.00021 2.82856 R12 2.05943 -0.00040 0.00000 -0.00089 -0.00089 2.05854 R13 2.70109 -0.00026 0.00000 0.00051 0.00051 2.70160 R14 2.08773 0.00012 0.00000 -0.00009 -0.00009 2.08765 R15 2.08320 -0.00014 0.00000 -0.00042 -0.00042 2.08278 R16 1.83208 -0.00006 0.00000 0.00016 0.00016 1.83224 A1 1.94447 -0.00030 0.00000 -0.00198 -0.00198 1.94249 A2 1.93898 0.00051 0.00000 0.00277 0.00277 1.94174 A3 1.94862 -0.00011 0.00000 -0.00054 -0.00055 1.94807 A4 1.85678 -0.00009 0.00000 -0.00026 -0.00026 1.85652 A5 1.88603 0.00012 0.00000 -0.00048 -0.00048 1.88555 A6 1.88524 -0.00014 0.00000 0.00050 0.00050 1.88574 A7 2.17527 0.00028 0.00000 0.00088 0.00088 2.17615 A8 2.02413 -0.00017 0.00000 -0.00095 -0.00096 2.02317 A9 2.08379 -0.00011 0.00000 0.00007 0.00006 2.08385 A10 2.22044 0.00053 0.00000 0.00251 0.00250 2.22294 A11 2.05575 -0.00052 0.00000 -0.00239 -0.00239 2.05336 A12 2.00699 -0.00001 0.00000 -0.00013 -0.00014 2.00685 A13 2.22730 0.00048 0.00000 0.00277 0.00277 2.23007 A14 2.00344 0.00003 0.00000 0.00015 0.00015 2.00359 A15 2.05244 -0.00051 0.00000 -0.00293 -0.00293 2.04951 A16 2.16284 0.00033 0.00000 0.00003 0.00002 2.16286 A17 2.11308 -0.00011 0.00000 -0.00083 -0.00083 2.11224 A18 2.00708 -0.00022 0.00000 0.00090 0.00090 2.00798 A19 1.89578 -0.00017 0.00000 -0.00045 -0.00045 1.89532 A20 1.90930 0.00026 0.00000 0.00142 0.00142 1.91071 A21 1.92046 0.00001 0.00000 -0.00056 -0.00056 1.91991 A22 1.92132 -0.00004 0.00000 -0.00072 -0.00072 1.92060 A23 1.94680 -0.00001 0.00000 -0.00043 -0.00043 1.94637 A24 1.87001 -0.00004 0.00000 0.00079 0.00079 1.87080 A25 1.87754 -0.00019 0.00000 -0.00140 -0.00140 1.87614 D1 2.16371 -0.00009 0.00000 -0.04891 -0.04891 2.11480 D2 -0.97906 -0.00031 0.00000 -0.05273 -0.05273 -1.03178 D3 -2.05254 -0.00005 0.00000 -0.04871 -0.04872 -2.10125 D4 1.08788 -0.00028 0.00000 -0.05253 -0.05253 1.03535 D5 0.05317 0.00005 0.00000 -0.04654 -0.04654 0.00663 D6 -3.08959 -0.00017 0.00000 -0.05036 -0.05036 -3.13995 D7 -3.13853 -0.00022 0.00000 -0.00690 -0.00690 3.13776 D8 0.00784 0.00005 0.00000 -0.00193 -0.00193 0.00591 D9 0.00428 0.00001 0.00000 -0.00296 -0.00296 0.00132 D10 -3.13254 0.00028 0.00000 0.00200 0.00200 -3.13053 D11 0.15040 0.00030 0.00000 -0.06164 -0.06164 0.08876 D12 -2.99543 0.00013 0.00000 -0.06392 -0.06392 -3.05934 D13 -2.99585 0.00003 0.00000 -0.06649 -0.06649 -3.06234 D14 0.14150 -0.00014 0.00000 -0.06877 -0.06877 0.07273 D15 3.11093 -0.00004 0.00000 0.00203 0.00203 3.11296 D16 -0.00889 0.00004 0.00000 -0.00368 -0.00368 -0.01257 D17 -0.02632 0.00014 0.00000 0.00436 0.00435 -0.02197 D18 3.13704 0.00022 0.00000 -0.00136 -0.00136 3.13569 D19 2.27539 -0.00017 0.00000 -0.06201 -0.06201 2.21338 D20 -1.91020 -0.00017 0.00000 -0.06231 -0.06231 -1.97251 D21 0.13972 -0.00005 0.00000 -0.06083 -0.06083 0.07889 D22 -0.88677 -0.00024 0.00000 -0.05663 -0.05663 -0.94340 D23 1.21082 -0.00024 0.00000 -0.05693 -0.05693 1.15389 D24 -3.02244 -0.00013 0.00000 -0.05545 -0.05545 -3.07789 D25 2.94043 0.00015 0.00000 0.00827 0.00827 2.94870 D26 0.85032 -0.00004 0.00000 0.00724 0.00724 0.85756 D27 -1.22314 0.00004 0.00000 0.00700 0.00700 -1.21615 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.199229 0.001800 NO RMS Displacement 0.062690 0.001200 NO Predicted change in Energy=-5.585641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020498 -0.000475 -0.024458 2 6 0 -0.016714 0.016722 1.474364 3 6 0 1.067381 -0.016663 2.266098 4 6 0 1.099743 0.001992 3.733113 5 6 0 0.058453 -0.038203 4.579000 6 6 0 0.193159 -0.049949 6.069690 7 8 0 -0.606687 1.005648 6.608010 8 1 0 -0.650845 0.877352 7.568052 9 1 0 -0.150346 -1.023514 6.462902 10 1 0 1.252438 0.060484 6.353393 11 1 0 -0.964922 -0.079972 4.208043 12 1 0 2.098989 0.048637 4.168122 13 1 0 2.045105 -0.053640 1.784191 14 1 0 -1.008212 0.064520 1.926079 15 1 0 -0.532715 -0.860309 -0.427652 16 1 0 -0.453282 0.897493 -0.445043 17 1 0 1.047448 -0.050718 -0.402041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499383 0.000000 3 C 2.518507 1.342840 0.000000 4 C 3.909490 2.519650 1.467490 0.000000 5 C 4.603770 3.106032 2.523473 1.342173 0.000000 6 C 6.096795 4.600599 3.902908 2.506828 1.496810 7 O 6.737602 5.261213 4.764434 3.490597 2.376746 8 H 7.672515 6.186746 5.644668 4.305528 3.205585 9 H 6.569752 5.097593 4.484392 3.172717 2.136240 10 H 6.496028 5.041585 4.092209 2.625377 2.140983 11 H 4.346428 2.895073 2.811657 2.120170 1.089335 12 H 4.679772 3.425426 2.164757 1.090825 2.083303 13 H 2.715340 2.086155 1.090662 2.166817 3.428991 14 H 2.206142 1.090595 2.104825 2.777185 2.861174 15 H 1.099056 2.157107 3.244740 4.551972 5.108024 16 H 1.098957 2.156496 3.240121 4.546515 5.135992 17 H 1.095317 2.158214 2.668431 4.135820 5.078291 6 7 8 9 10 6 C 0.000000 7 O 1.429625 0.000000 8 H 1.953795 0.969582 0.000000 9 H 1.104735 2.084899 2.255027 0.000000 10 H 1.102159 2.101074 2.401074 1.776189 0.000000 11 H 2.192666 2.658336 3.507816 2.576469 3.088517 12 H 2.694043 3.766910 4.450604 3.387482 2.343544 13 H 4.668535 5.605651 6.448870 5.258421 4.638852 14 H 4.315775 4.792434 5.711415 4.743682 4.971083 15 H 6.587795 7.279273 8.183197 6.903085 7.072284 16 H 6.614929 7.055551 8.015555 7.176471 7.058951 17 H 6.527872 7.279622 8.201701 7.036227 6.759458 11 12 13 14 15 11 H 0.000000 12 H 3.066869 0.000000 13 H 3.864714 2.386732 0.000000 14 H 2.286944 3.831671 3.058894 0.000000 15 H 4.720741 5.373378 3.491149 2.573219 0.000000 16 H 4.782094 5.340031 3.480816 2.573715 1.759682 17 H 5.030245 4.690629 2.403110 3.107919 1.775672 16 17 16 H 0.000000 17 H 1.775710 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 3.568218 -0.481945 -0.019675 2 6 0 2.073780 -0.389970 0.059998 3 6 0 1.365044 0.731511 -0.147828 4 6 0 -0.093003 0.887243 -0.089724 5 6 0 -1.003976 -0.029616 0.272111 6 6 0 -2.476002 0.234514 0.333889 7 8 0 -3.150465 -0.759854 -0.440810 8 1 0 -4.098155 -0.684556 -0.250274 9 1 0 -2.814452 0.189852 1.384554 10 1 0 -2.692597 1.250204 -0.035183 11 1 0 -0.703502 -1.036173 0.560572 12 1 0 -0.459247 1.874976 -0.372830 13 1 0 1.915684 1.639226 -0.397614 14 1 0 1.551347 -1.316392 0.301251 15 1 0 3.998091 -0.827961 0.930802 16 1 0 3.882574 -1.206523 -0.783790 17 1 0 4.019609 0.485757 -0.263639 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3861360 0.8902654 0.8398236 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 271.5271474040 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= 1.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004323 -0.000230 -0.000539 Ang= -0.50 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) = -309.826605296 A.U. after 11 cycles NFock= 11 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 -0.000010804 0.000013812 0.000006897 2 6 -0.000023106 -0.000042311 -0.000078370 3 6 0.000044702 -0.000071914 -0.000023676 4 6 0.000044570 0.000067086 0.000033389 5 6 0.000000930 0.000008784 0.000058909 6 6 -0.000033608 0.000036513 0.000006777 7 8 0.000005960 -0.000025969 -0.000010306 8 1 0.000012541 0.000008248 -0.000002292 9 1 -0.000014104 -0.000013622 0.000011136 10 1 -0.000005779 -0.000018150 -0.000005772 11 1 0.000016632 -0.000029486 0.000040506 12 1 -0.000021635 -0.000001774 0.000014253 13 1 -0.000020070 0.000003502 -0.000015283 14 1 0.000019572 0.000043981 -0.000033743 15 1 0.000008016 -0.000001641 0.000015772 16 1 -0.000018689 0.000005760 -0.000031534 17 1 -0.000005131 0.000017179 0.000013337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078370 RMS 0.000028670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147079 RMS 0.000034602 Search for a saddle point. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00176 0.00237 0.00460 0.01294 0.01674 Eigenvalues --- 0.01728 0.02047 0.02208 0.02784 0.02877 Eigenvalues --- 0.06536 0.07060 0.07236 0.07538 0.11257 Eigenvalues --- 0.13876 0.15986 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16037 0.16168 0.21908 Eigenvalues --- 0.22000 0.22001 0.22012 0.22679 0.32409 Eigenvalues --- 0.32630 0.33190 0.33460 0.33783 0.33819 Eigenvalues --- 0.34207 0.34637 0.34657 0.34765 0.34927 Eigenvalues --- 0.36803 0.41025 0.53458 0.56782 0.57157 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D10 1 0.52625 0.49166 0.48024 0.44566 0.09266 D18 D8 D2 D4 D6 1 0.08146 0.07018 -0.06467 -0.06437 -0.05680 RFO step: Lambda0=9.314503843D-07 Lambda=-9.23890093D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00845856 RMS(Int)= 0.00003740 Iteration 2 RMS(Cart)= 0.00004418 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83342 -0.00001 0.00000 -0.00007 -0.00007 2.83335 R2 2.07692 -0.00001 0.00000 0.00001 0.00001 2.07692 R3 2.07673 0.00002 0.00000 0.00004 0.00004 2.07676 R4 2.06985 -0.00001 0.00000 -0.00002 -0.00002 2.06983 R5 2.53760 0.00009 0.00000 0.00014 0.00014 2.53774 R6 2.06093 -0.00003 0.00000 -0.00007 -0.00007 2.06085 R7 2.77315 0.00015 0.00000 0.00033 0.00033 2.77349 R8 2.06105 -0.00001 0.00000 -0.00006 -0.00006 2.06100 R9 2.53634 0.00008 0.00000 0.00012 0.00012 2.53646 R10 2.06136 -0.00001 0.00000 -0.00007 -0.00007 2.06129 R11 2.82856 -0.00000 0.00000 -0.00011 -0.00011 2.82846 R12 2.05854 -0.00003 0.00000 -0.00006 -0.00006 2.05849 R13 2.70160 -0.00003 0.00000 0.00003 0.00003 2.70163 R14 2.08765 0.00002 0.00000 0.00003 0.00003 2.08767 R15 2.08278 -0.00001 0.00000 -0.00003 -0.00003 2.08275 R16 1.83224 -0.00000 0.00000 0.00002 0.00002 1.83226 A1 1.94249 -0.00002 0.00000 -0.00011 -0.00011 1.94238 A2 1.94174 0.00004 0.00000 0.00016 0.00016 1.94191 A3 1.94807 -0.00002 0.00000 -0.00010 -0.00010 1.94797 A4 1.85652 -0.00001 0.00000 -0.00002 -0.00002 1.85650 A5 1.88555 0.00002 0.00000 0.00007 0.00007 1.88562 A6 1.88574 -0.00001 0.00000 0.00000 0.00000 1.88574 A7 2.17615 0.00002 0.00000 0.00004 0.00004 2.17619 A8 2.02317 -0.00003 0.00000 -0.00022 -0.00022 2.02295 A9 2.08385 0.00001 0.00000 0.00018 0.00018 2.08403 A10 2.22294 0.00010 0.00000 0.00051 0.00051 2.22345 A11 2.05336 -0.00007 0.00000 -0.00035 -0.00035 2.05301 A12 2.00685 -0.00002 0.00000 -0.00016 -0.00016 2.00669 A13 2.23007 0.00009 0.00000 0.00051 0.00051 2.23058 A14 2.00359 -0.00002 0.00000 -0.00014 -0.00014 2.00345 A15 2.04951 -0.00007 0.00000 -0.00037 -0.00037 2.04914 A16 2.16286 0.00003 0.00000 -0.00001 -0.00001 2.16285 A17 2.11224 0.00002 0.00000 0.00014 0.00014 2.11238 A18 2.00798 -0.00005 0.00000 -0.00013 -0.00013 2.00785 A19 1.89532 -0.00000 0.00000 0.00003 0.00003 1.89535 A20 1.91071 0.00001 0.00000 -0.00000 -0.00000 1.91071 A21 1.91991 -0.00001 0.00000 -0.00012 -0.00012 1.91978 A22 1.92060 -0.00000 0.00000 -0.00004 -0.00004 1.92056 A23 1.94637 0.00001 0.00000 0.00011 0.00011 1.94648 A24 1.87080 -0.00000 0.00000 0.00002 0.00002 1.87082 A25 1.87614 -0.00000 0.00000 -0.00002 -0.00002 1.87611 D1 2.11480 -0.00001 0.00000 -0.00369 -0.00369 2.11111 D2 -1.03178 -0.00002 0.00000 -0.00362 -0.00362 -1.03540 D3 -2.10125 -0.00001 0.00000 -0.00367 -0.00367 -2.10493 D4 1.03535 -0.00002 0.00000 -0.00361 -0.00361 1.03174 D5 0.00663 -0.00000 0.00000 -0.00363 -0.00363 0.00300 D6 -3.13995 -0.00002 0.00000 -0.00356 -0.00356 3.13968 D7 3.13776 -0.00001 0.00000 -0.00078 -0.00078 3.13698 D8 0.00591 0.00000 0.00000 -0.00115 -0.00115 0.00476 D9 0.00132 0.00000 0.00000 -0.00085 -0.00085 0.00047 D10 -3.13053 0.00002 0.00000 -0.00121 -0.00121 -3.13175 D11 0.08876 0.00003 0.00000 -0.01193 -0.01193 0.07683 D12 -3.05934 0.00002 0.00000 -0.01175 -0.01175 -3.07110 D13 -3.06234 0.00002 0.00000 -0.01157 -0.01157 -3.07392 D14 0.07273 0.00000 0.00000 -0.01139 -0.01139 0.06134 D15 3.11296 -0.00001 0.00000 -0.00042 -0.00042 3.11254 D16 -0.01257 -0.00000 0.00000 -0.00105 -0.00105 -0.01362 D17 -0.02197 0.00000 0.00000 -0.00061 -0.00061 -0.02257 D18 3.13569 0.00001 0.00000 -0.00124 -0.00124 3.13445 D19 2.21338 -0.00001 0.00000 -0.00494 -0.00494 2.20845 D20 -1.97251 -0.00000 0.00000 -0.00497 -0.00497 -1.97748 D21 0.07889 -0.00001 0.00000 -0.00502 -0.00502 0.07387 D22 -0.94340 -0.00001 0.00000 -0.00434 -0.00434 -0.94774 D23 1.15389 -0.00001 0.00000 -0.00437 -0.00437 1.14952 D24 -3.07789 -0.00002 0.00000 -0.00442 -0.00442 -3.08231 D25 2.94870 0.00001 0.00000 0.00123 0.00123 2.94993 D26 0.85756 0.00000 0.00000 0.00124 0.00124 0.85880 D27 -1.21615 0.00001 0.00000 0.00117 0.00117 -1.21498 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.025298 0.001800 NO RMS Displacement 0.008462 0.001200 NO Predicted change in Energy= 4.026067D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021478 -0.000533 -0.025235 2 6 0 -0.017100 0.012367 1.473558 3 6 0 1.066598 -0.014650 2.266200 4 6 0 1.098326 0.001224 3.733438 5 6 0 0.056826 -0.035711 4.579321 6 6 0 0.191522 -0.051241 6.069921 7 8 0 -0.597944 1.011217 6.610108 8 1 0 -0.642310 0.882356 7.570074 9 1 0 -0.161469 -1.022062 6.461556 10 1 0 1.251879 0.048304 6.353571 11 1 0 -0.966792 -0.071162 4.208470 12 1 0 2.097580 0.042700 4.168862 13 1 0 2.044773 -0.043790 1.784739 14 1 0 -1.009380 0.051133 1.924327 15 1 0 -0.521511 -0.865674 -0.430977 16 1 0 -0.462241 0.892968 -0.444068 17 1 0 1.049258 -0.038040 -0.402003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499345 0.000000 3 C 2.518561 1.342912 0.000000 4 C 3.909889 2.520190 1.467667 0.000000 5 C 4.604826 3.107014 2.524007 1.342238 0.000000 6 C 6.097739 4.601535 3.903254 2.506831 1.496754 7 O 6.740557 5.264905 4.763680 3.488933 2.376737 8 H 7.675209 6.189933 5.644118 4.304182 3.205658 9 H 6.569281 5.096175 4.485982 3.174401 2.136199 10 H 6.496571 5.042432 4.092053 2.625051 2.140835 11 H 4.348094 2.896314 2.812522 2.120285 1.089304 12 H 4.680012 3.425996 2.164794 1.090789 2.083098 13 H 2.715069 2.085979 1.090633 2.166845 3.429531 14 H 2.205931 1.090557 2.104968 2.778093 2.862399 15 H 1.099060 2.156998 3.243624 4.551674 5.111399 16 H 1.098977 2.156595 3.241400 4.547762 5.134814 17 H 1.095305 2.158099 2.668362 4.135918 5.079224 6 7 8 9 10 6 C 0.000000 7 O 1.429642 0.000000 8 H 1.953801 0.969592 0.000000 9 H 1.104750 2.084898 2.255399 0.000000 10 H 1.102145 2.101157 2.400724 1.776203 0.000000 11 H 2.192508 2.659974 3.509254 2.574714 3.088403 12 H 2.693680 3.763451 4.447501 3.390201 2.342690 13 H 4.668767 5.601891 6.445794 5.262807 4.638037 14 H 4.317244 4.800790 5.718403 4.738897 4.973078 15 H 6.590402 7.287348 8.190666 6.903701 7.071800 16 H 6.614454 7.056472 8.016172 7.172548 7.061131 17 H 6.528529 7.279005 8.201374 7.038650 6.759163 11 12 13 14 15 11 H 0.000000 12 H 3.066742 0.000000 13 H 3.865843 2.386275 0.000000 14 H 2.287811 3.832911 3.058814 0.000000 15 H 4.728001 5.370595 3.488653 2.574103 0.000000 16 H 4.778099 5.343665 3.482846 2.572420 1.759690 17 H 5.032098 4.690234 2.402690 3.107693 1.775707 16 17 16 H 0.000000 17 H 1.775718 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 3.569465 -0.480067 -0.021584 2 6 0 2.075315 -0.388944 0.063561 3 6 0 1.364530 0.730304 -0.149701 4 6 0 -0.093590 0.885536 -0.087782 5 6 0 -1.004206 -0.032779 0.271494 6 6 0 -2.475915 0.231675 0.337887 7 8 0 -3.152135 -0.754544 -0.445677 8 1 0 -4.099628 -0.679726 -0.253926 9 1 0 -2.812973 0.176823 1.388532 10 1 0 -2.692193 1.251141 -0.020776 11 1 0 -0.703738 -1.041082 0.553676 12 1 0 -0.460442 1.874510 -0.365582 13 1 0 1.913588 1.636723 -0.407419 14 1 0 1.555035 -1.314112 0.313936 15 1 0 4.003767 -0.814985 0.930858 16 1 0 3.881556 -1.212714 -0.778932 17 1 0 4.018523 0.485429 -0.278208 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4090894 0.8894974 0.8396537 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 271.5106476319 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= 1.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000860 -0.000055 -0.000042 Ang= -0.10 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) = -309.826605328 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000003070 0.000011196 -0.000006532 2 6 0.000004798 -0.000007598 0.000003408 3 6 -0.000006819 -0.000017668 0.000028428 4 6 -0.000003141 -0.000006795 -0.000023906 5 6 0.000006064 0.000007630 -0.000011179 6 6 -0.000015519 0.000016272 0.000010607 7 8 0.000006487 -0.000021388 -0.000004965 8 1 0.000006631 0.000002010 -0.000002163 9 1 0.000003747 -0.000006750 0.000000508 10 1 -0.000000630 0.000003675 0.000008770 11 1 -0.000005314 0.000009911 0.000002877 12 1 0.000002865 0.000001917 0.000004541 13 1 0.000003060 0.000005511 -0.000004283 14 1 -0.000002730 0.000007063 0.000000148 15 1 0.000001340 -0.000002294 0.000000320 16 1 -0.000002335 -0.000003715 -0.000004805 17 1 -0.000001574 0.000001026 -0.000001774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028428 RMS 0.000008821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024418 RMS 0.000005947 Search for a saddle point. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00184 0.00235 0.00442 0.01292 0.01673 Eigenvalues --- 0.01731 0.02047 0.02205 0.02752 0.02877 Eigenvalues --- 0.06537 0.07059 0.07236 0.07537 0.11258 Eigenvalues --- 0.13876 0.15981 0.15994 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16038 0.16173 0.21895 Eigenvalues --- 0.21999 0.22001 0.22011 0.22698 0.32409 Eigenvalues --- 0.32629 0.33190 0.33460 0.33784 0.33820 Eigenvalues --- 0.34207 0.34637 0.34657 0.34765 0.34928 Eigenvalues --- 0.36857 0.41023 0.53458 0.56783 0.57177 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D10 1 -0.52452 -0.49262 -0.48692 -0.45502 -0.08453 D18 D8 D17 D16 D9 1 -0.08068 -0.06794 -0.05671 -0.04805 -0.04606 RFO step: Lambda0=9.220149512D-09 Lambda=-5.73175989D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081528 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83335 0.00001 0.00000 0.00003 0.00003 2.83339 R2 2.07692 0.00000 0.00000 -0.00000 -0.00000 2.07692 R3 2.07676 -0.00000 0.00000 0.00000 0.00000 2.07677 R4 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06982 R5 2.53774 0.00000 0.00000 0.00001 0.00001 2.53775 R6 2.06085 0.00000 0.00000 0.00000 0.00000 2.06086 R7 2.77349 -0.00001 0.00000 -0.00002 -0.00002 2.77347 R8 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R9 2.53646 0.00000 0.00000 0.00001 0.00001 2.53647 R10 2.06129 0.00000 0.00000 0.00001 0.00001 2.06131 R11 2.82846 0.00001 0.00000 0.00004 0.00004 2.82850 R12 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 R13 2.70163 -0.00002 0.00000 -0.00008 -0.00008 2.70156 R14 2.08767 0.00000 0.00000 0.00002 0.00002 2.08770 R15 2.08275 0.00000 0.00000 0.00001 0.00001 2.08276 R16 1.83226 -0.00000 0.00000 -0.00001 -0.00001 1.83225 A1 1.94238 -0.00000 0.00000 -0.00004 -0.00004 1.94235 A2 1.94191 0.00001 0.00000 0.00006 0.00006 1.94196 A3 1.94797 0.00000 0.00000 0.00002 0.00002 1.94799 A4 1.85650 -0.00000 0.00000 -0.00002 -0.00002 1.85648 A5 1.88562 -0.00000 0.00000 -0.00003 -0.00003 1.88559 A6 1.88574 -0.00000 0.00000 0.00001 0.00001 1.88575 A7 2.17619 0.00000 0.00000 0.00000 0.00000 2.17620 A8 2.02295 -0.00000 0.00000 -0.00000 -0.00000 2.02295 A9 2.08403 0.00000 0.00000 -0.00000 -0.00000 2.08403 A10 2.22345 0.00001 0.00000 0.00004 0.00004 2.22349 A11 2.05301 -0.00001 0.00000 -0.00005 -0.00005 2.05296 A12 2.00669 -0.00000 0.00000 0.00000 0.00000 2.00669 A13 2.23058 0.00001 0.00000 0.00003 0.00003 2.23061 A14 2.00345 -0.00000 0.00000 0.00001 0.00001 2.00346 A15 2.04914 -0.00001 0.00000 -0.00004 -0.00004 2.04910 A16 2.16285 -0.00000 0.00000 0.00001 0.00001 2.16287 A17 2.11238 0.00001 0.00000 0.00003 0.00003 2.11241 A18 2.00785 -0.00000 0.00000 -0.00005 -0.00005 2.00781 A19 1.89535 0.00000 0.00000 0.00002 0.00002 1.89537 A20 1.91071 -0.00000 0.00000 0.00000 0.00000 1.91071 A21 1.91978 0.00001 0.00000 0.00005 0.00005 1.91983 A22 1.92056 0.00000 0.00000 0.00001 0.00001 1.92057 A23 1.94648 -0.00001 0.00000 -0.00004 -0.00004 1.94644 A24 1.87082 -0.00000 0.00000 -0.00004 -0.00004 1.87078 A25 1.87611 -0.00000 0.00000 -0.00002 -0.00002 1.87610 D1 2.11111 -0.00000 0.00000 -0.00067 -0.00067 2.11044 D2 -1.03540 -0.00000 0.00000 -0.00080 -0.00080 -1.03621 D3 -2.10493 -0.00000 0.00000 -0.00068 -0.00068 -2.10561 D4 1.03174 -0.00001 0.00000 -0.00082 -0.00082 1.03093 D5 0.00300 0.00000 0.00000 -0.00062 -0.00062 0.00238 D6 3.13968 -0.00000 0.00000 -0.00076 -0.00076 3.13892 D7 3.13698 -0.00000 0.00000 -0.00006 -0.00006 3.13693 D8 0.00476 0.00000 0.00000 0.00022 0.00022 0.00498 D9 0.00047 -0.00000 0.00000 0.00008 0.00008 0.00056 D10 -3.13175 0.00000 0.00000 0.00036 0.00036 -3.13139 D11 0.07683 0.00000 0.00000 0.00118 0.00118 0.07801 D12 -3.07110 -0.00000 0.00000 0.00110 0.00110 -3.07000 D13 -3.07392 -0.00000 0.00000 0.00091 0.00091 -3.07301 D14 0.06134 -0.00000 0.00000 0.00082 0.00082 0.06216 D15 3.11254 -0.00001 0.00000 -0.00024 -0.00024 3.11230 D16 -0.01362 -0.00000 0.00000 0.00004 0.00004 -0.01358 D17 -0.02257 -0.00001 0.00000 -0.00015 -0.00015 -0.02273 D18 3.13445 -0.00000 0.00000 0.00013 0.00013 3.13458 D19 2.20845 0.00000 0.00000 0.00120 0.00120 2.20965 D20 -1.97748 0.00001 0.00000 0.00122 0.00122 -1.97625 D21 0.07387 0.00001 0.00000 0.00121 0.00121 0.07508 D22 -0.94774 0.00000 0.00000 0.00094 0.00094 -0.94680 D23 1.14952 0.00000 0.00000 0.00096 0.00096 1.15048 D24 -3.08231 0.00000 0.00000 0.00094 0.00094 -3.08137 D25 2.94993 0.00000 0.00000 0.00016 0.00016 2.95009 D26 0.85880 0.00000 0.00000 0.00014 0.00014 0.85894 D27 -1.21498 0.00001 0.00000 0.00021 0.00021 -1.21478 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003247 0.001800 NO RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-2.404870D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021469 -0.000516 -0.025301 2 6 0 -0.017110 0.012816 1.473506 3 6 0 1.066554 -0.015104 2.266173 4 6 0 1.098346 0.001189 3.733394 5 6 0 0.056910 -0.035628 4.579366 6 6 0 0.191705 -0.051013 6.069981 7 8 0 -0.598939 1.010486 6.610225 8 1 0 -0.642963 0.881622 7.570201 9 1 0 -0.160117 -1.022265 6.461631 10 1 0 1.251951 0.049766 6.353626 11 1 0 -0.966742 -0.071343 4.208628 12 1 0 2.097620 0.042824 4.168773 13 1 0 2.044693 -0.045161 1.784681 14 1 0 -1.009351 0.052852 1.924255 15 1 0 -0.521837 -0.865590 -0.430765 16 1 0 -0.461928 0.893015 -0.444443 17 1 0 1.049228 -0.038544 -0.402070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499363 0.000000 3 C 2.518585 1.342918 0.000000 4 C 3.909918 2.520213 1.467657 0.000000 5 C 4.604937 3.107119 2.524018 1.342241 0.000000 6 C 6.097868 4.601658 3.903282 2.506862 1.496777 7 O 6.740715 5.264955 4.764084 3.489357 2.376737 8 H 7.675369 6.190008 5.644403 4.304463 3.205661 9 H 6.569416 5.096394 4.485640 3.174029 2.136229 10 H 6.496716 5.042564 4.092170 2.625179 2.140891 11 H 4.348302 2.896511 2.812577 2.120306 1.089305 12 H 4.680015 3.425996 2.164796 1.090796 2.083083 13 H 2.715044 2.085959 1.090639 2.166842 3.429524 14 H 2.205948 1.090559 2.104972 2.778136 2.862578 15 H 1.099060 2.156987 3.243422 4.551540 5.111281 16 H 1.098977 2.156651 3.241663 4.547982 5.135195 17 H 1.095304 2.158125 2.668402 4.135947 5.079311 6 7 8 9 10 6 C 0.000000 7 O 1.429602 0.000000 8 H 1.953750 0.969587 0.000000 9 H 1.104762 2.084880 2.255406 0.000000 10 H 1.102149 2.101099 2.400570 1.776190 0.000000 11 H 2.192498 2.659568 3.509010 2.575057 3.088411 12 H 2.693679 3.764105 4.447930 3.389540 2.342815 13 H 4.668768 5.602593 6.446290 5.262108 4.638179 14 H 4.317449 4.800397 5.718200 4.739710 4.973210 15 H 6.590324 7.287053 8.190414 6.903659 7.071927 16 H 6.614843 7.056976 8.016697 7.173092 7.061317 17 H 6.528625 7.279368 8.201666 7.038509 6.759314 11 12 13 14 15 11 H 0.000000 12 H 3.066747 0.000000 13 H 3.865869 2.386302 0.000000 14 H 2.288143 3.832914 3.058802 0.000000 15 H 4.727868 5.370523 3.488320 2.574359 0.000000 16 H 4.778692 5.343770 3.483148 2.572212 1.759678 17 H 5.032271 4.690240 2.402681 3.107714 1.775689 16 17 16 H 0.000000 17 H 1.775723 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 3.569514 -0.480191 -0.021392 2 6 0 2.075315 -0.389088 0.063226 3 6 0 1.364648 0.730369 -0.149365 4 6 0 -0.093481 0.885639 -0.087986 5 6 0 -1.004261 -0.032539 0.271238 6 6 0 -2.475980 0.232063 0.337333 7 8 0 -3.152264 -0.755116 -0.444895 8 1 0 -4.099751 -0.679889 -0.253305 9 1 0 -2.813010 0.178618 1.388072 10 1 0 -2.692282 1.251061 -0.022652 11 1 0 -0.703959 -1.040771 0.553857 12 1 0 -0.460229 1.874566 -0.366114 13 1 0 1.913871 1.636922 -0.406288 14 1 0 1.554893 -1.314484 0.312468 15 1 0 4.003432 -0.815289 0.931161 16 1 0 3.881944 -1.212689 -0.778745 17 1 0 4.018680 0.485360 -0.277620 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4086378 0.8894833 0.8395788 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 271.5079248587 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= 1.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000148 0.000003 0.000008 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) = -309.826605358 A.U. after 7 cycles NFock= 7 Conv=0.56D-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 0.000001318 0.000006423 -0.000000393 2 6 0.000005246 0.000005304 0.000003107 3 6 -0.000005235 -0.000000587 0.000011964 4 6 -0.000002973 -0.000007147 -0.000010078 5 6 0.000007107 -0.000000658 -0.000006688 6 6 -0.000005222 0.000010024 0.000003469 7 8 -0.000003482 -0.000009328 -0.000001258 8 1 0.000004169 0.000004843 0.000000991 9 1 0.000001457 -0.000003895 -0.000003917 10 1 0.000001351 -0.000001517 0.000001502 11 1 -0.000003921 0.000005338 0.000001720 12 1 0.000001655 0.000000974 -0.000000111 13 1 0.000001986 -0.000001675 -0.000000200 14 1 -0.000002632 -0.000000050 0.000000311 15 1 -0.000000790 -0.000003874 -0.000002185 16 1 0.000000230 -0.000003420 0.000001718 17 1 -0.000000263 -0.000000756 0.000000046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011964 RMS 0.000004334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014376 RMS 0.000002687 Search for a saddle point. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00141 0.00227 0.00254 0.01270 0.01673 Eigenvalues --- 0.01740 0.02050 0.02229 0.02722 0.02874 Eigenvalues --- 0.06539 0.07055 0.07236 0.07536 0.11263 Eigenvalues --- 0.13874 0.15978 0.15993 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16038 0.16179 0.21875 Eigenvalues --- 0.21999 0.22001 0.22011 0.22699 0.32407 Eigenvalues --- 0.32628 0.33189 0.33460 0.33784 0.33820 Eigenvalues --- 0.34207 0.34637 0.34657 0.34766 0.34929 Eigenvalues --- 0.36899 0.41016 0.53458 0.56785 0.57201 Eigenvectors required to have negative eigenvalues: D11 D13 D12 D14 D18 1 -0.52193 -0.49248 -0.49101 -0.46156 -0.07698 D10 D8 D17 D16 D9 1 -0.07523 -0.07210 -0.05435 -0.04536 -0.04510 RFO step: Lambda0=5.759931082D-10 Lambda=-2.44253544D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044931 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83339 0.00000 0.00000 0.00000 0.00000 2.83339 R2 2.07692 0.00000 0.00000 0.00002 0.00002 2.07694 R3 2.07677 -0.00000 0.00000 -0.00002 -0.00002 2.07675 R4 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 R5 2.53775 -0.00000 0.00000 -0.00001 -0.00001 2.53774 R6 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 R7 2.77347 -0.00001 0.00000 -0.00005 -0.00005 2.77342 R8 2.06101 0.00000 0.00000 0.00001 0.00001 2.06102 R9 2.53647 -0.00000 0.00000 -0.00001 -0.00001 2.53646 R10 2.06131 0.00000 0.00000 0.00001 0.00001 2.06131 R11 2.82850 0.00000 0.00000 0.00000 0.00000 2.82850 R12 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 R13 2.70156 -0.00000 0.00000 -0.00003 -0.00003 2.70153 R14 2.08770 0.00000 0.00000 0.00001 0.00001 2.08771 R15 2.08276 0.00000 0.00000 0.00001 0.00001 2.08277 R16 1.83225 0.00000 0.00000 -0.00000 -0.00000 1.83225 A1 1.94235 0.00000 0.00000 -0.00000 -0.00000 1.94235 A2 1.94196 -0.00000 0.00000 0.00000 0.00000 1.94197 A3 1.94799 0.00000 0.00000 -0.00000 -0.00000 1.94799 A4 1.85648 -0.00000 0.00000 0.00000 0.00000 1.85648 A5 1.88559 -0.00000 0.00000 -0.00002 -0.00002 1.88557 A6 1.88575 0.00000 0.00000 0.00002 0.00002 1.88577 A7 2.17620 -0.00000 0.00000 -0.00001 -0.00001 2.17619 A8 2.02295 -0.00000 0.00000 -0.00000 -0.00000 2.02295 A9 2.08403 0.00000 0.00000 0.00001 0.00001 2.08404 A10 2.22349 0.00000 0.00000 0.00001 0.00001 2.22350 A11 2.05296 0.00000 0.00000 -0.00000 -0.00000 2.05296 A12 2.00669 -0.00000 0.00000 -0.00000 -0.00000 2.00669 A13 2.23061 -0.00000 0.00000 -0.00001 -0.00001 2.23060 A14 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00346 A15 2.04910 0.00000 0.00000 0.00001 0.00001 2.04911 A16 2.16287 -0.00000 0.00000 0.00001 0.00001 2.16287 A17 2.11241 0.00000 0.00000 0.00004 0.00004 2.11245 A18 2.00781 -0.00000 0.00000 -0.00005 -0.00005 2.00776 A19 1.89537 0.00000 0.00000 0.00002 0.00002 1.89539 A20 1.91071 -0.00000 0.00000 -0.00005 -0.00005 1.91066 A21 1.91983 -0.00000 0.00000 -0.00001 -0.00001 1.91982 A22 1.92057 0.00000 0.00000 0.00004 0.00004 1.92061 A23 1.94644 0.00000 0.00000 0.00004 0.00004 1.94648 A24 1.87078 -0.00000 0.00000 -0.00003 -0.00003 1.87075 A25 1.87610 0.00000 0.00000 0.00004 0.00004 1.87613 D1 2.11044 -0.00000 0.00000 -0.00074 -0.00074 2.10970 D2 -1.03621 -0.00000 0.00000 -0.00059 -0.00059 -1.03680 D3 -2.10561 -0.00000 0.00000 -0.00074 -0.00074 -2.10635 D4 1.03093 -0.00000 0.00000 -0.00059 -0.00059 1.03034 D5 0.00238 -0.00000 0.00000 -0.00071 -0.00071 0.00167 D6 3.13892 0.00000 0.00000 -0.00056 -0.00056 3.13836 D7 3.13693 0.00000 0.00000 0.00017 0.00017 3.13710 D8 0.00498 0.00000 0.00000 0.00009 0.00009 0.00508 D9 0.00056 -0.00000 0.00000 0.00002 0.00002 0.00058 D10 -3.13139 -0.00000 0.00000 -0.00006 -0.00006 -3.13145 D11 0.07801 -0.00000 0.00000 0.00020 0.00020 0.07821 D12 -3.07000 -0.00000 0.00000 0.00021 0.00021 -3.06979 D13 -3.07301 -0.00000 0.00000 0.00028 0.00028 -3.07274 D14 0.06216 0.00000 0.00000 0.00029 0.00029 0.06245 D15 3.11230 -0.00000 0.00000 -0.00013 -0.00013 3.11218 D16 -0.01358 -0.00000 0.00000 -0.00002 -0.00002 -0.01360 D17 -0.02273 -0.00000 0.00000 -0.00014 -0.00014 -0.02287 D18 3.13458 -0.00000 0.00000 -0.00003 -0.00003 3.13455 D19 2.20965 0.00000 0.00000 0.00099 0.00099 2.21064 D20 -1.97625 0.00000 0.00000 0.00101 0.00101 -1.97524 D21 0.07508 0.00000 0.00000 0.00094 0.00094 0.07602 D22 -0.94680 0.00000 0.00000 0.00088 0.00088 -0.94592 D23 1.15048 0.00000 0.00000 0.00091 0.00091 1.15139 D24 -3.08137 0.00000 0.00000 0.00083 0.00083 -3.08054 D25 2.95009 0.00000 0.00000 0.00040 0.00040 2.95049 D26 0.85894 0.00000 0.00000 0.00043 0.00043 0.85937 D27 -1.21478 0.00000 0.00000 0.00042 0.00042 -1.21435 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001516 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.192468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3429 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4677 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0906 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3422 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0908 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4968 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4296 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1048 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1021 -DE/DX = 0.0 ! ! R16 R(7,8) 0.9696 -DE/DX = 0.0 ! ! A1 A(2,1,15) 111.2883 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2663 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6115 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3687 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0364 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0454 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6868 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9064 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.4061 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.3968 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.6261 -DE/DX = 0.0 ! ! A12 A(4,3,13) 114.9751 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.8045 -DE/DX = 0.0 ! ! A14 A(3,4,12) 114.7897 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.4049 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.9232 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.0323 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.0389 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5967 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4758 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9982 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0407 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.523 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1878 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4924 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.9194 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.3704 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.6424 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.0678 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.1366 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.8468 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7326 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.2854 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0318 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -179.4154 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 4.4696 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -175.898 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) -176.0707 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) 3.5616 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.3219 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -0.778 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -1.3021 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 179.598 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 126.6034 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.2309 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.3017 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.2478 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.9178 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.5496 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.0278 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.2138 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.6015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021469 -0.000516 -0.025301 2 6 0 -0.017110 0.012816 1.473506 3 6 0 1.066554 -0.015104 2.266173 4 6 0 1.098346 0.001189 3.733394 5 6 0 0.056910 -0.035628 4.579366 6 6 0 0.191705 -0.051013 6.069981 7 8 0 -0.598939 1.010486 6.610225 8 1 0 -0.642963 0.881622 7.570201 9 1 0 -0.160117 -1.022265 6.461631 10 1 0 1.251951 0.049766 6.353626 11 1 0 -0.966742 -0.071343 4.208628 12 1 0 2.097620 0.042824 4.168773 13 1 0 2.044693 -0.045161 1.784681 14 1 0 -1.009351 0.052852 1.924255 15 1 0 -0.521837 -0.865590 -0.430765 16 1 0 -0.461928 0.893015 -0.444443 17 1 0 1.049228 -0.038544 -0.402070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499363 0.000000 3 C 2.518585 1.342918 0.000000 4 C 3.909918 2.520213 1.467657 0.000000 5 C 4.604937 3.107119 2.524018 1.342241 0.000000 6 C 6.097868 4.601658 3.903282 2.506862 1.496777 7 O 6.740715 5.264955 4.764084 3.489357 2.376737 8 H 7.675369 6.190008 5.644403 4.304463 3.205661 9 H 6.569416 5.096394 4.485640 3.174029 2.136229 10 H 6.496716 5.042564 4.092170 2.625179 2.140891 11 H 4.348302 2.896511 2.812577 2.120306 1.089305 12 H 4.680015 3.425996 2.164796 1.090796 2.083083 13 H 2.715044 2.085959 1.090639 2.166842 3.429524 14 H 2.205948 1.090559 2.104972 2.778136 2.862578 15 H 1.099060 2.156987 3.243422 4.551540 5.111281 16 H 1.098977 2.156651 3.241663 4.547982 5.135195 17 H 1.095304 2.158125 2.668402 4.135947 5.079311 6 7 8 9 10 6 C 0.000000 7 O 1.429602 0.000000 8 H 1.953750 0.969587 0.000000 9 H 1.104762 2.084880 2.255406 0.000000 10 H 1.102149 2.101099 2.400570 1.776190 0.000000 11 H 2.192498 2.659568 3.509010 2.575057 3.088411 12 H 2.693679 3.764105 4.447930 3.389540 2.342815 13 H 4.668768 5.602593 6.446290 5.262108 4.638179 14 H 4.317449 4.800397 5.718200 4.739710 4.973210 15 H 6.590324 7.287053 8.190414 6.903659 7.071927 16 H 6.614843 7.056976 8.016697 7.173092 7.061317 17 H 6.528625 7.279368 8.201666 7.038509 6.759314 11 12 13 14 15 11 H 0.000000 12 H 3.066747 0.000000 13 H 3.865869 2.386302 0.000000 14 H 2.288143 3.832914 3.058802 0.000000 15 H 4.727868 5.370523 3.488320 2.574359 0.000000 16 H 4.778692 5.343770 3.483148 2.572212 1.759678 17 H 5.032271 4.690240 2.402681 3.107714 1.775689 16 17 16 H 0.000000 17 H 1.775723 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 3.569514 -0.480191 -0.021392 2 6 0 2.075315 -0.389088 0.063226 3 6 0 1.364648 0.730369 -0.149365 4 6 0 -0.093481 0.885639 -0.087986 5 6 0 -1.004261 -0.032539 0.271238 6 6 0 -2.475980 0.232063 0.337333 7 8 0 -3.152264 -0.755116 -0.444895 8 1 0 -4.099751 -0.679889 -0.253305 9 1 0 -2.813010 0.178618 1.388072 10 1 0 -2.692282 1.251061 -0.022652 11 1 0 -0.703959 -1.040771 0.553857 12 1 0 -0.460229 1.874566 -0.366114 13 1 0 1.913871 1.636922 -0.406288 14 1 0 1.554893 -1.314484 0.312468 15 1 0 4.003432 -0.815289 0.931161 16 1 0 3.881944 -1.212689 -0.778745 17 1 0 4.018680 0.485360 -0.277620 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4086378 0.8894833 0.8395788 ********************************************************************** 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 -- -19.13795 -10.23188 -10.18745 -10.18650 -10.18246 Alpha occ. eigenvalues -- -10.18226 -10.18113 -1.00906 -0.80664 -0.76519 Alpha occ. eigenvalues -- -0.70349 -0.64202 -0.58252 -0.52835 -0.50094 Alpha occ. eigenvalues -- -0.47616 -0.44818 -0.41935 -0.40990 -0.39853 Alpha occ. eigenvalues -- -0.38041 -0.35404 -0.34401 -0.32610 -0.30544 Alpha occ. eigenvalues -- -0.26457 -0.21294 Alpha virt. eigenvalues -- -0.02429 0.07716 0.10074 0.11121 0.11861 Alpha virt. eigenvalues -- 0.13030 0.14717 0.15752 0.17400 0.17604 Alpha virt. eigenvalues -- 0.20230 0.21339 0.23424 0.25877 0.28208 Alpha virt. eigenvalues -- 0.35653 0.37203 0.47743 0.49813 0.51743 Alpha virt. eigenvalues -- 0.52944 0.54246 0.57961 0.58345 0.59547 Alpha virt. eigenvalues -- 0.62636 0.65364 0.66074 0.66940 0.71695 Alpha virt. eigenvalues -- 0.72608 0.74354 0.76381 0.77453 0.81824 Alpha virt. eigenvalues -- 0.83929 0.86140 0.87333 0.87921 0.89393 Alpha virt. eigenvalues -- 0.91034 0.92116 0.95570 0.96329 0.97535 Alpha virt. eigenvalues -- 0.99298 1.03124 1.06986 1.09016 1.18925 Alpha virt. eigenvalues -- 1.19876 1.23481 1.26491 1.34380 1.37774 Alpha virt. eigenvalues -- 1.42809 1.43745 1.50960 1.57099 1.62088 Alpha virt. eigenvalues -- 1.62833 1.65530 1.76494 1.78729 1.80539 Alpha virt. eigenvalues -- 1.85310 1.89978 1.93978 1.95970 1.97335 Alpha virt. eigenvalues -- 2.04404 2.08196 2.12427 2.14276 2.17681 Alpha virt. eigenvalues -- 2.23759 2.26013 2.32497 2.35371 2.36604 Alpha virt. eigenvalues -- 2.37626 2.45582 2.47955 2.51120 2.57697 Alpha virt. eigenvalues -- 2.68938 2.72894 2.76720 2.86257 2.96379 Alpha virt. eigenvalues -- 3.16652 3.71318 4.08313 4.15370 4.19927 Alpha virt. eigenvalues -- 4.33325 4.39425 4.53603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098000 0.367679 -0.017584 0.005312 0.000176 -0.000002 2 C 0.367679 4.877563 0.676123 -0.036555 -0.018573 0.000146 3 C -0.017584 0.676123 4.823230 0.418325 -0.036638 0.004800 4 C 0.005312 -0.036555 0.418325 4.847347 0.644508 -0.008473 5 C 0.000176 -0.018573 -0.036638 0.644508 4.932771 0.382423 6 C -0.000002 0.000146 0.004800 -0.008473 0.382423 4.851034 7 O -0.000000 0.000001 -0.000059 0.000016 -0.047777 0.226903 8 H 0.000000 -0.000000 0.000004 -0.000065 0.006259 -0.017793 9 H -0.000000 0.000015 -0.000276 -0.001838 -0.033149 0.351488 10 H 0.000000 0.000010 0.000283 -0.001391 -0.053462 0.361208 11 H -0.000041 0.004404 -0.011917 -0.039330 0.354013 -0.052936 12 H -0.000162 0.006105 -0.040964 0.355337 -0.058792 -0.012173 13 H -0.011572 -0.059146 0.356946 -0.041817 0.005997 -0.000152 14 H -0.057869 0.360472 -0.039583 -0.013926 0.005552 -0.000048 15 H 0.366289 -0.030689 -0.001403 -0.000124 0.000006 0.000000 16 H 0.366695 -0.030696 -0.001442 -0.000137 0.000009 -0.000000 17 H 0.373502 -0.036773 -0.004836 0.000109 0.000014 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000041 -0.000162 2 C 0.000001 -0.000000 0.000015 0.000010 0.004404 0.006105 3 C -0.000059 0.000004 -0.000276 0.000283 -0.011917 -0.040964 4 C 0.000016 -0.000065 -0.001838 -0.001391 -0.039330 0.355337 5 C -0.047777 0.006259 -0.033149 -0.053462 0.354013 -0.058792 6 C 0.226903 -0.017793 0.351488 0.361208 -0.052936 -0.012173 7 O 8.284265 0.224644 -0.042072 -0.037308 0.003784 0.000041 8 H 0.224644 0.406606 -0.005669 -0.002163 -0.000205 -0.000014 9 H -0.042072 -0.005669 0.664640 -0.055778 -0.002763 0.000168 10 H -0.037308 -0.002163 -0.055778 0.648312 0.005776 0.008638 11 H 0.003784 -0.000205 -0.002763 0.005776 0.594871 0.006639 12 H 0.000041 -0.000014 0.000168 0.008638 0.006639 0.622755 13 H 0.000000 -0.000000 0.000004 -0.000006 0.000024 -0.006718 14 H -0.000001 -0.000000 0.000004 0.000001 0.004129 0.000028 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000002 16 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000003 17 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000007 13 14 15 16 17 1 C -0.011572 -0.057869 0.366289 0.366695 0.373502 2 C -0.059146 0.360472 -0.030689 -0.030696 -0.036773 3 C 0.356946 -0.039583 -0.001403 -0.001442 -0.004836 4 C -0.041817 -0.013926 -0.000124 -0.000137 0.000109 5 C 0.005997 0.005552 0.000006 0.000009 0.000014 6 C -0.000152 -0.000048 0.000000 -0.000000 0.000000 7 O 0.000000 -0.000001 0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000004 0.000004 -0.000000 0.000000 -0.000000 10 H -0.000006 0.000001 0.000000 -0.000000 -0.000000 11 H 0.000024 0.004129 0.000002 0.000002 0.000002 12 H -0.006718 0.000028 0.000002 0.000003 -0.000007 13 H 0.625730 0.006937 0.000132 0.000157 0.007493 14 H 0.006937 0.603060 -0.000529 -0.000506 0.004535 15 H 0.000132 -0.000529 0.575349 -0.037505 -0.028113 16 H 0.000157 -0.000506 -0.037505 0.573078 -0.027906 17 H 0.007493 0.004535 -0.028113 -0.027906 0.557707 Mulliken charges: 1 1 C -0.490424 2 C -0.080085 3 C -0.125007 4 C -0.127297 5 C -0.083333 6 C -0.086424 7 O -0.612437 8 H 0.388396 9 H 0.125226 10 H 0.125882 11 H 0.133548 12 H 0.119115 13 H 0.115990 14 H 0.127745 15 H 0.156582 16 H 0.158250 17 H 0.154275 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021317 2 C 0.047660 3 C -0.009016 4 C -0.008182 5 C 0.050214 6 C 0.164683 7 O -0.224042 Electronic spatial extent (au): = 1366.2404 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3261 Y= 0.7263 Z= 1.0592 Tot= 1.3250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4755 YY= -42.1043 ZZ= -45.7554 XY= -2.5813 XZ= -3.1483 YZ= -1.9694 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6362 YY= -1.9925 ZZ= -5.6437 XY= -2.5813 XZ= -3.1483 YZ= -1.9694 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.7531 YYY= -0.5143 ZZZ= -0.3682 XYY= -0.1795 XXY= -0.6426 XXZ= 6.3679 XZZ= -3.8281 YZZ= -2.0017 YYZ= -1.2394 XYZ= 1.3245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.0672 YYYY= -169.7800 ZZZZ= -77.5531 XXXY= 21.3732 XXXZ= -9.4569 YYYX= 6.8497 YYYZ= -2.2647 ZZZX= 3.6429 ZZZY= 0.2920 XXYY= -281.1916 XXZZ= -272.9830 YYZZ= -42.2510 XXYZ= -6.6730 YYXZ= -0.7315 ZZXY= 0.1385 N-N= 2.715079248587D+02 E-N=-1.263116637893D+03 KE= 3.068659743916D+02 B after Tr= 0.016238 -0.009058 -0.006536 Rot= 0.999997 0.001075 0.000207 0.002062 Ang= 0.27 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=1.49936305 B2=1.34291788 B3=1.46765675 B4=1.34224149 B5=1.49677654 B6=1.42960219 B7=0.9695866 B8=1.10476156 B9=1.10214877 B10=1.08930543 B11=1.0907959 B12=1.09063855 B13=1.09055863 B14=1.09906011 B15=1.09897723 B16=1.09530389 A1=124.68679974 A2=127.39675509 A3=127.80449887 A4=123.92315279 A5=108.59665266 A6=107.49239595 A7=109.47582214 A8=109.99816722 A9=115.03894924 A10=117.40487254 A11=114.9751112 A12=115.90643997 A13=111.28833819 A14=111.26634916 A15=111.61145521 D1=179.73259733 D2=4.46962945 D3=178.32188592 D4=126.60342982 D5=169.0278103 D6=-113.23094375 D7=4.30171708 D8=-54.24784544 D9=-1.30212411 D10=-176.07068237 D11=179.71019451 D12=120.91940639 D13=-120.64239037 D14=0.13663319 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FTS\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\23-Dec-2020 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C6H10O hexa-2,4-dien-1-ol s-cis\\0,1\C,0.0214686556,-0.00051631 82,-0.025301008\C,-0.0171102468,0.0128161343,1.4735063393\C,1.06655445 03,-0.0151038795,2.266172557\C,1.0983464099,0.0011889553,3.7333944728\ C,0.0569101418,-0.0356275155,4.5793656695\C,0.1917051848,-0.0510134715 ,6.0699808341\O,-0.5989386499,1.0104859488,6.6102249763\H,-0.642962522 9,0.8816221233,7.5702011182\H,-0.1601165001,-1.0222652654,6.4616306218 \H,1.2519508381,0.0497661401,6.3536259134\H,-0.9667422882,-0.071343120 9,4.2086279915\H,2.0976198205,0.0428239917,4.1687734618\H,2.0446929813 ,-0.0451606482,1.7846810633\H,-1.0093505665,0.0528516076,1.9242550851\ H,-0.5218365302,-0.8655895358,-0.4307648416\H,-0.4619284076,0.89301500 56,-0.4444430072\H,1.0492282,-0.0385443238,-0.4020699007\\Version=ES64 L-G16RevC.01\State=1-A\HF=-309.8266054\RMSD=5.591e-09\RMSF=4.334e-06\D ipole=0.1561624,-0.4648237,0.1769614\Quadrupole=-1.0637575,-5.1162758, 6.1800333,0.817002,0.6997777,-1.8478304\PG=C01 [X(C6H10O1)]\\@ The archive entry for this job was punched. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 20 minutes 6.8 seconds. Elapsed time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 07:46:21 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.chk" ------------------------------- C6H10O hexa-2,4-dien-1-ol s-cis ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0214686556,-0.0005163182,-0.025301008 C,0,-0.0171102468,0.0128161343,1.4735063393 C,0,1.0665544503,-0.0151038795,2.266172557 C,0,1.0983464099,0.0011889553,3.7333944728 C,0,0.0569101418,-0.0356275155,4.5793656695 C,0,0.1917051848,-0.0510134715,6.0699808341 O,0,-0.5989386499,1.0104859488,6.6102249763 H,0,-0.6429625229,0.8816221233,7.5702011182 H,0,-0.1601165001,-1.0222652654,6.4616306218 H,0,1.2519508381,0.0497661401,6.3536259134 H,0,-0.9667422882,-0.0713431209,4.2086279915 H,0,2.0976198205,0.0428239917,4.1687734618 H,0,2.0446929813,-0.0451606482,1.7846810633 H,0,-1.0093505665,0.0528516076,1.9242550851 H,0,-0.5218365302,-0.8655895358,-0.4307648416 H,0,-0.4619284076,0.8930150056,-0.4444430072 H,0,1.0492282,-0.0385443238,-0.4020699007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.099 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3429 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4677 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0906 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3422 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0908 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4968 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4296 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.1048 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.1021 calculate D2E/DX2 analytically ! ! R16 R(7,8) 0.9696 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 111.2883 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.2663 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.6115 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.3687 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 108.0364 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.0454 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.6868 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 115.9064 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 119.4061 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.3968 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 117.6261 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 114.9751 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 127.8045 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 114.7897 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 117.4049 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 123.9232 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 121.0323 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 115.0389 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 108.5967 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 109.4758 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 109.9982 calculate D2E/DX2 analytically ! ! A22 A(7,6,9) 110.0407 calculate D2E/DX2 analytically ! ! A23 A(7,6,10) 111.523 calculate D2E/DX2 analytically ! ! A24 A(9,6,10) 107.1878 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 107.4924 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 120.9194 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -59.3704 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -120.6424 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 59.0678 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 0.1366 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) 179.8468 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 179.7326 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) 0.2854 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0318 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,13) -179.4154 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 4.4696 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) -175.898 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,5) -176.0707 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,12) 3.5616 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 178.3219 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,11) -0.778 calculate D2E/DX2 analytically ! ! D17 D(12,4,5,6) -1.3021 calculate D2E/DX2 analytically ! ! D18 D(12,4,5,11) 179.598 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 126.6034 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,9) -113.2309 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,10) 4.3017 calculate D2E/DX2 analytically ! ! D22 D(11,5,6,7) -54.2478 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,9) 65.9178 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,10) -176.5496 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) 169.0278 calculate D2E/DX2 analytically ! ! D26 D(9,6,7,8) 49.2138 calculate D2E/DX2 analytically ! ! D27 D(10,6,7,8) -69.6015 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021469 -0.000516 -0.025301 2 6 0 -0.017110 0.012816 1.473506 3 6 0 1.066554 -0.015104 2.266173 4 6 0 1.098346 0.001189 3.733394 5 6 0 0.056910 -0.035628 4.579366 6 6 0 0.191705 -0.051013 6.069981 7 8 0 -0.598939 1.010486 6.610225 8 1 0 -0.642963 0.881622 7.570201 9 1 0 -0.160117 -1.022265 6.461631 10 1 0 1.251951 0.049766 6.353626 11 1 0 -0.966742 -0.071343 4.208628 12 1 0 2.097620 0.042824 4.168773 13 1 0 2.044693 -0.045161 1.784681 14 1 0 -1.009351 0.052852 1.924255 15 1 0 -0.521837 -0.865590 -0.430765 16 1 0 -0.461928 0.893015 -0.444443 17 1 0 1.049228 -0.038544 -0.402070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499363 0.000000 3 C 2.518585 1.342918 0.000000 4 C 3.909918 2.520213 1.467657 0.000000 5 C 4.604937 3.107119 2.524018 1.342241 0.000000 6 C 6.097868 4.601658 3.903282 2.506862 1.496777 7 O 6.740715 5.264955 4.764084 3.489357 2.376737 8 H 7.675369 6.190008 5.644403 4.304463 3.205661 9 H 6.569416 5.096394 4.485640 3.174029 2.136229 10 H 6.496716 5.042564 4.092170 2.625179 2.140891 11 H 4.348302 2.896511 2.812577 2.120306 1.089305 12 H 4.680015 3.425996 2.164796 1.090796 2.083083 13 H 2.715044 2.085959 1.090639 2.166842 3.429524 14 H 2.205948 1.090559 2.104972 2.778136 2.862578 15 H 1.099060 2.156987 3.243422 4.551540 5.111281 16 H 1.098977 2.156651 3.241663 4.547982 5.135195 17 H 1.095304 2.158125 2.668402 4.135947 5.079311 6 7 8 9 10 6 C 0.000000 7 O 1.429602 0.000000 8 H 1.953750 0.969587 0.000000 9 H 1.104762 2.084880 2.255406 0.000000 10 H 1.102149 2.101099 2.400570 1.776190 0.000000 11 H 2.192498 2.659568 3.509010 2.575057 3.088411 12 H 2.693679 3.764105 4.447930 3.389540 2.342815 13 H 4.668768 5.602593 6.446290 5.262108 4.638179 14 H 4.317449 4.800397 5.718200 4.739710 4.973210 15 H 6.590324 7.287053 8.190414 6.903659 7.071927 16 H 6.614843 7.056976 8.016697 7.173092 7.061317 17 H 6.528625 7.279368 8.201666 7.038509 6.759314 11 12 13 14 15 11 H 0.000000 12 H 3.066747 0.000000 13 H 3.865869 2.386302 0.000000 14 H 2.288143 3.832914 3.058802 0.000000 15 H 4.727868 5.370523 3.488320 2.574359 0.000000 16 H 4.778692 5.343770 3.483148 2.572212 1.759678 17 H 5.032271 4.690240 2.402681 3.107714 1.775689 16 17 16 H 0.000000 17 H 1.775723 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 3.569514 -0.480191 -0.021392 2 6 0 2.075315 -0.389088 0.063226 3 6 0 1.364648 0.730369 -0.149365 4 6 0 -0.093481 0.885639 -0.087986 5 6 0 -1.004261 -0.032539 0.271238 6 6 0 -2.475980 0.232063 0.337333 7 8 0 -3.152264 -0.755116 -0.444895 8 1 0 -4.099751 -0.679889 -0.253305 9 1 0 -2.813010 0.178618 1.388072 10 1 0 -2.692282 1.251061 -0.022652 11 1 0 -0.703959 -1.040771 0.553857 12 1 0 -0.460229 1.874566 -0.366114 13 1 0 1.913871 1.636922 -0.406288 14 1 0 1.554893 -1.314484 0.312468 15 1 0 4.003432 -0.815289 0.931161 16 1 0 3.881944 -1.212689 -0.778745 17 1 0 4.018680 0.485360 -0.277620 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4086378 0.8894833 0.8395788 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 271.5079248587 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= 1.85D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556253/Gau-8329.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) = -309.826605358 A.U. after 1 cycles NFock= 1 Conv=0.34D-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=42408766. 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= 1.27D+02 9.79D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.90D-15 1.85D-09 XBig12= 1.57D+01 1.06D+00. 51 vectors produced by pass 2 Test12= 4.90D-15 1.85D-09 XBig12= 1.14D-01 6.95D-02. 51 vectors produced by pass 3 Test12= 4.90D-15 1.85D-09 XBig12= 2.63D-04 2.28D-03. 51 vectors produced by pass 4 Test12= 4.90D-15 1.85D-09 XBig12= 2.88D-07 5.84D-05. 23 vectors produced by pass 5 Test12= 4.90D-15 1.85D-09 XBig12= 1.81D-10 1.56D-06. 3 vectors produced by pass 6 Test12= 4.90D-15 1.85D-09 XBig12= 1.28D-13 4.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 281 with 54 vectors. Isotropic polarizability for W= 0.000000 73.42 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 -- -19.13795 -10.23188 -10.18745 -10.18650 -10.18246 Alpha occ. eigenvalues -- -10.18226 -10.18113 -1.00906 -0.80664 -0.76519 Alpha occ. eigenvalues -- -0.70349 -0.64202 -0.58252 -0.52835 -0.50094 Alpha occ. eigenvalues -- -0.47616 -0.44818 -0.41935 -0.40990 -0.39853 Alpha occ. eigenvalues -- -0.38041 -0.35404 -0.34401 -0.32610 -0.30544 Alpha occ. eigenvalues -- -0.26457 -0.21294 Alpha virt. eigenvalues -- -0.02429 0.07716 0.10074 0.11121 0.11861 Alpha virt. eigenvalues -- 0.13030 0.14717 0.15752 0.17400 0.17604 Alpha virt. eigenvalues -- 0.20230 0.21339 0.23424 0.25877 0.28208 Alpha virt. eigenvalues -- 0.35653 0.37203 0.47743 0.49813 0.51743 Alpha virt. eigenvalues -- 0.52944 0.54246 0.57961 0.58345 0.59547 Alpha virt. eigenvalues -- 0.62636 0.65364 0.66074 0.66940 0.71695 Alpha virt. eigenvalues -- 0.72608 0.74354 0.76381 0.77453 0.81824 Alpha virt. eigenvalues -- 0.83929 0.86140 0.87333 0.87921 0.89393 Alpha virt. eigenvalues -- 0.91034 0.92116 0.95570 0.96329 0.97535 Alpha virt. eigenvalues -- 0.99298 1.03124 1.06986 1.09016 1.18925 Alpha virt. eigenvalues -- 1.19876 1.23481 1.26491 1.34380 1.37774 Alpha virt. eigenvalues -- 1.42809 1.43745 1.50960 1.57099 1.62088 Alpha virt. eigenvalues -- 1.62833 1.65530 1.76494 1.78729 1.80539 Alpha virt. eigenvalues -- 1.85310 1.89978 1.93978 1.95970 1.97335 Alpha virt. eigenvalues -- 2.04404 2.08196 2.12427 2.14276 2.17681 Alpha virt. eigenvalues -- 2.23759 2.26013 2.32497 2.35371 2.36604 Alpha virt. eigenvalues -- 2.37626 2.45582 2.47955 2.51120 2.57697 Alpha virt. eigenvalues -- 2.68938 2.72895 2.76720 2.86257 2.96379 Alpha virt. eigenvalues -- 3.16652 3.71318 4.08313 4.15370 4.19927 Alpha virt. eigenvalues -- 4.33325 4.39425 4.53603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.098000 0.367679 -0.017584 0.005312 0.000176 -0.000002 2 C 0.367679 4.877563 0.676123 -0.036555 -0.018573 0.000146 3 C -0.017584 0.676123 4.823230 0.418325 -0.036638 0.004800 4 C 0.005312 -0.036555 0.418325 4.847346 0.644508 -0.008473 5 C 0.000176 -0.018573 -0.036638 0.644508 4.932770 0.382423 6 C -0.000002 0.000146 0.004800 -0.008473 0.382423 4.851033 7 O -0.000000 0.000001 -0.000059 0.000016 -0.047777 0.226903 8 H 0.000000 -0.000000 0.000004 -0.000065 0.006259 -0.017793 9 H -0.000000 0.000015 -0.000276 -0.001838 -0.033149 0.351488 10 H 0.000000 0.000010 0.000283 -0.001391 -0.053462 0.361208 11 H -0.000041 0.004404 -0.011917 -0.039330 0.354013 -0.052936 12 H -0.000162 0.006105 -0.040964 0.355337 -0.058792 -0.012173 13 H -0.011572 -0.059146 0.356946 -0.041817 0.005997 -0.000152 14 H -0.057869 0.360472 -0.039583 -0.013926 0.005552 -0.000048 15 H 0.366289 -0.030689 -0.001403 -0.000124 0.000006 0.000000 16 H 0.366695 -0.030696 -0.001442 -0.000137 0.000009 -0.000000 17 H 0.373502 -0.036773 -0.004836 0.000109 0.000014 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 -0.000000 0.000000 -0.000041 -0.000162 2 C 0.000001 -0.000000 0.000015 0.000010 0.004404 0.006105 3 C -0.000059 0.000004 -0.000276 0.000283 -0.011917 -0.040964 4 C 0.000016 -0.000065 -0.001838 -0.001391 -0.039330 0.355337 5 C -0.047777 0.006259 -0.033149 -0.053462 0.354013 -0.058792 6 C 0.226903 -0.017793 0.351488 0.361208 -0.052936 -0.012173 7 O 8.284265 0.224644 -0.042072 -0.037308 0.003784 0.000041 8 H 0.224644 0.406606 -0.005669 -0.002163 -0.000205 -0.000014 9 H -0.042072 -0.005669 0.664640 -0.055778 -0.002763 0.000168 10 H -0.037308 -0.002163 -0.055778 0.648313 0.005776 0.008638 11 H 0.003784 -0.000205 -0.002763 0.005776 0.594871 0.006639 12 H 0.000041 -0.000014 0.000168 0.008638 0.006639 0.622755 13 H 0.000000 -0.000000 0.000004 -0.000006 0.000024 -0.006718 14 H -0.000001 -0.000000 0.000004 0.000001 0.004129 0.000028 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000002 16 H -0.000000 0.000000 0.000000 -0.000000 0.000002 0.000003 17 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 -0.000007 13 14 15 16 17 1 C -0.011572 -0.057869 0.366289 0.366695 0.373502 2 C -0.059146 0.360472 -0.030689 -0.030696 -0.036773 3 C 0.356946 -0.039583 -0.001403 -0.001442 -0.004836 4 C -0.041817 -0.013926 -0.000124 -0.000137 0.000109 5 C 0.005997 0.005552 0.000006 0.000009 0.000014 6 C -0.000152 -0.000048 0.000000 -0.000000 0.000000 7 O 0.000000 -0.000001 0.000000 -0.000000 -0.000000 8 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 9 H 0.000004 0.000004 -0.000000 0.000000 -0.000000 10 H -0.000006 0.000001 0.000000 -0.000000 -0.000000 11 H 0.000024 0.004129 0.000002 0.000002 0.000002 12 H -0.006718 0.000028 0.000002 0.000003 -0.000007 13 H 0.625730 0.006937 0.000132 0.000157 0.007493 14 H 0.006937 0.603060 -0.000529 -0.000506 0.004535 15 H 0.000132 -0.000529 0.575348 -0.037505 -0.028113 16 H 0.000157 -0.000506 -0.037505 0.573078 -0.027906 17 H 0.007493 0.004535 -0.028113 -0.027906 0.557707 Mulliken charges: 1 1 C -0.490424 2 C -0.080086 3 C -0.125007 4 C -0.127297 5 C -0.083333 6 C -0.086424 7 O -0.612437 8 H 0.388396 9 H 0.125226 10 H 0.125882 11 H 0.133547 12 H 0.119115 13 H 0.115990 14 H 0.127745 15 H 0.156582 16 H 0.158250 17 H 0.154275 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021317 2 C 0.047660 3 C -0.009016 4 C -0.008182 5 C 0.050215 6 C 0.164683 7 O -0.224042 APT charges: 1 1 C 0.083520 2 C 0.046481 3 C -0.018880 4 C 0.101475 5 C -0.119687 6 C 0.666817 7 O -0.607337 8 H 0.212789 9 H -0.145715 10 H -0.091664 11 H 0.008959 12 H -0.008999 13 H -0.013049 14 H -0.003401 15 H -0.046188 16 H -0.044058 17 H -0.021063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027788 2 C 0.043080 3 C -0.031929 4 C 0.092476 5 C -0.110727 6 C 0.429437 7 O -0.394548 Electronic spatial extent (au): = 1366.2404 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3261 Y= 0.7263 Z= 1.0592 Tot= 1.3250 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4755 YY= -42.1043 ZZ= -45.7554 XY= -2.5813 XZ= -3.1483 YZ= -1.9694 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6362 YY= -1.9925 ZZ= -5.6437 XY= -2.5813 XZ= -3.1483 YZ= -1.9694 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.7531 YYY= -0.5143 ZZZ= -0.3682 XYY= -0.1795 XXY= -0.6425 XXZ= 6.3679 XZZ= -3.8281 YZZ= -2.0017 YYZ= -1.2394 XYZ= 1.3245 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1234.0673 YYYY= -169.7800 ZZZZ= -77.5531 XXXY= 21.3732 XXXZ= -9.4569 YYYX= 6.8497 YYYZ= -2.2647 ZZZX= 3.6429 ZZZY= 0.2920 XXYY= -281.1916 XXZZ= -272.9830 YYZZ= -42.2510 XXYZ= -6.6730 YYXZ= -0.7315 ZZXY= 0.1385 N-N= 2.715079248587D+02 E-N=-1.263116636073D+03 KE= 3.068659740314D+02 Exact polarizability: 115.332 -4.098 64.626 -4.425 -5.493 40.301 Approx polarizability: 145.812 -4.772 101.757 -6.785 -10.474 57.449 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 --- -81.3802 -4.0385 0.0008 0.0009 0.0013 1.2986 Low frequencies --- 3.0768 94.9541 106.4944 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 10.9774941 28.0089419 42.4712267 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 -- -81.3799 94.9541 106.4943 Red. masses -- 1.7191 2.8221 3.4684 Frc consts -- 0.0067 0.0150 0.0232 IR Inten -- 1.1911 0.7639 2.7948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.03 0.00 -0.05 0.12 0.17 0.12 2 6 0.03 0.04 0.15 -0.02 0.01 0.04 0.09 -0.04 -0.09 3 6 -0.00 -0.02 -0.08 -0.04 -0.03 -0.08 -0.01 -0.09 -0.06 4 6 0.01 -0.00 0.04 -0.04 -0.05 -0.02 -0.02 -0.17 -0.11 5 6 0.01 -0.06 -0.11 -0.00 0.02 0.26 -0.02 -0.13 0.02 6 6 0.02 -0.05 0.05 -0.02 -0.03 0.09 0.00 -0.00 0.07 7 8 -0.06 0.06 -0.02 0.13 0.07 -0.17 -0.15 0.17 -0.01 8 1 -0.04 0.06 0.05 0.11 -0.01 -0.28 -0.13 0.25 0.07 9 1 0.10 -0.18 0.07 -0.18 -0.19 0.03 0.04 -0.08 0.08 10 1 -0.00 0.01 0.20 0.01 0.02 0.20 0.11 0.06 0.19 11 1 -0.01 -0.14 -0.39 0.04 0.10 0.50 -0.03 -0.10 0.14 12 1 0.01 0.06 0.26 -0.08 -0.13 -0.27 -0.04 -0.21 -0.20 13 1 -0.03 -0.08 -0.36 -0.07 -0.07 -0.27 -0.06 -0.03 0.07 14 1 0.06 0.11 0.49 0.00 0.04 0.21 0.17 -0.13 -0.24 15 1 0.14 0.23 -0.00 0.05 0.21 -0.02 0.01 0.15 0.16 16 1 -0.09 -0.16 0.10 -0.08 -0.15 0.07 0.35 0.29 0.10 17 1 -0.01 -0.05 -0.30 -0.06 -0.04 -0.29 0.01 0.27 0.29 4 5 6 A A A Frequencies -- 148.6598 201.7734 263.5802 Red. masses -- 2.5181 1.1754 1.1119 Frc consts -- 0.0328 0.0282 0.0455 IR Inten -- 7.8414 0.3996 114.6892 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.15 0.01 0.01 0.02 0.02 0.01 -0.01 2 6 -0.09 0.03 -0.10 -0.00 -0.03 -0.10 0.01 -0.02 0.01 3 6 -0.01 0.08 -0.11 0.00 0.00 0.03 0.01 -0.02 0.03 4 6 -0.01 0.08 -0.09 0.01 0.01 0.05 0.01 0.00 -0.01 5 6 0.07 0.02 -0.06 -0.01 0.00 -0.00 -0.01 0.03 0.01 6 6 0.06 -0.10 0.14 -0.01 0.01 -0.01 -0.02 0.01 -0.02 7 8 0.05 0.03 -0.01 -0.00 -0.01 0.00 -0.02 0.03 -0.05 8 1 0.08 -0.15 0.16 -0.01 0.01 -0.02 0.08 -0.67 0.72 9 1 0.18 -0.37 0.17 -0.01 0.03 -0.01 -0.02 -0.03 -0.02 10 1 -0.06 -0.03 0.40 -0.00 0.00 -0.03 -0.05 0.02 0.02 11 1 0.16 0.02 -0.16 -0.02 -0.01 -0.04 -0.02 0.04 0.05 12 1 -0.05 0.09 -0.00 0.02 0.03 0.10 0.03 -0.00 -0.06 13 1 0.03 0.08 -0.02 0.01 0.03 0.15 0.02 -0.02 0.04 14 1 -0.18 0.05 -0.20 -0.01 -0.06 -0.21 0.03 -0.03 0.00 15 1 -0.30 -0.14 0.23 -0.03 0.54 0.23 0.05 0.03 -0.02 16 1 0.00 -0.09 0.20 0.10 -0.37 0.43 0.01 -0.00 -0.01 17 1 0.04 -0.11 0.27 -0.03 -0.09 -0.45 -0.01 0.01 -0.05 7 8 9 A A A Frequencies -- 288.9395 353.8565 362.4411 Red. masses -- 2.7011 2.8294 2.7981 Frc consts -- 0.1329 0.2087 0.2166 IR Inten -- 7.9243 1.6567 3.5078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.04 -0.13 0.11 -0.06 0.14 -0.06 -0.02 2 6 0.02 0.16 0.05 -0.11 -0.13 0.12 0.12 -0.01 0.04 3 6 0.03 0.18 0.11 -0.02 -0.07 0.17 0.06 -0.01 0.07 4 6 -0.01 -0.07 -0.08 0.02 0.02 -0.16 0.01 0.09 -0.11 5 6 0.07 -0.12 0.03 0.07 0.02 -0.10 -0.08 0.18 -0.04 6 6 0.07 -0.07 -0.05 0.10 -0.03 0.03 -0.15 -0.08 0.09 7 8 -0.13 0.03 -0.01 0.04 0.03 0.03 -0.09 -0.06 -0.02 8 1 -0.09 0.13 0.14 0.04 0.14 -0.03 -0.13 0.11 -0.28 9 1 0.07 0.00 -0.04 0.23 -0.12 0.06 -0.01 -0.37 0.12 10 1 0.19 -0.05 -0.06 0.05 0.00 0.14 -0.40 -0.05 0.32 11 1 0.14 -0.01 0.35 0.16 0.09 0.06 0.01 0.24 0.10 12 1 -0.15 -0.20 -0.34 0.05 -0.01 -0.32 0.14 0.09 -0.26 13 1 -0.04 0.24 0.19 0.12 -0.10 0.34 0.09 -0.00 0.16 14 1 -0.08 0.18 -0.08 -0.08 -0.19 -0.06 0.13 -0.05 -0.06 15 1 0.01 -0.08 -0.04 0.15 0.28 -0.13 0.19 -0.04 -0.04 16 1 -0.26 -0.29 0.03 -0.12 0.13 -0.08 0.04 -0.11 -0.01 17 1 0.18 -0.24 -0.22 -0.40 0.19 -0.23 0.18 -0.10 -0.10 10 11 12 A A A Frequencies -- 472.1593 673.5949 774.5604 Red. masses -- 3.7932 3.6525 1.4945 Frc consts -- 0.4982 0.9764 0.5283 IR Inten -- 10.4165 1.9562 0.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.01 -0.17 0.04 0.00 -0.01 -0.00 -0.03 2 6 0.06 0.09 0.03 -0.04 0.01 0.01 -0.01 -0.01 -0.10 3 6 -0.07 0.03 0.09 0.26 0.12 -0.05 0.00 0.03 0.11 4 6 -0.11 -0.16 -0.13 0.24 -0.20 -0.00 0.01 -0.01 0.07 5 6 -0.16 -0.09 -0.14 -0.03 -0.00 0.00 -0.04 -0.01 -0.10 6 6 -0.06 0.14 0.10 -0.14 0.06 0.05 0.00 0.01 -0.02 7 8 0.23 0.05 0.05 -0.02 -0.03 -0.01 0.03 0.01 0.02 8 1 0.17 -0.24 -0.13 -0.05 -0.13 -0.13 0.02 -0.01 -0.02 9 1 -0.02 0.10 0.11 -0.11 -0.09 0.05 0.19 -0.12 0.04 10 1 -0.10 0.15 0.12 -0.28 0.05 0.13 -0.11 0.04 0.12 11 1 -0.35 -0.19 -0.31 -0.36 -0.12 -0.04 -0.06 0.10 0.33 12 1 -0.11 -0.12 0.02 0.23 -0.17 0.07 -0.01 -0.14 -0.36 13 1 -0.19 0.16 0.29 0.25 0.13 0.00 -0.06 -0.09 -0.43 14 1 0.06 0.04 -0.17 -0.29 0.14 -0.05 0.03 0.12 0.47 15 1 0.07 -0.09 -0.03 -0.05 0.12 -0.03 -0.27 0.02 0.10 16 1 -0.13 -0.15 0.01 -0.10 0.11 -0.03 0.24 0.01 0.07 17 1 0.21 -0.14 -0.10 -0.35 0.12 -0.02 0.02 0.03 0.13 13 14 15 A A A Frequencies -- 859.5807 908.0198 968.2573 Red. masses -- 1.8328 1.8930 1.6981 Frc consts -- 0.7979 0.9196 0.9380 IR Inten -- 0.2005 11.5405 8.2736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.11 -0.09 0.02 -0.07 0.06 -0.01 2 6 0.01 0.03 0.07 -0.07 -0.07 0.03 0.05 0.00 0.00 3 6 -0.03 -0.05 -0.14 0.08 0.10 -0.05 0.03 -0.04 -0.00 4 6 0.03 -0.00 0.17 -0.09 0.08 0.04 0.02 0.06 0.03 5 6 -0.04 -0.00 -0.11 -0.01 -0.09 -0.05 0.05 -0.08 -0.09 6 6 0.02 0.01 -0.05 -0.05 -0.01 0.03 -0.11 -0.02 0.12 7 8 0.02 0.01 0.02 0.02 0.03 0.01 0.00 0.03 -0.01 8 1 0.02 0.04 0.02 -0.01 -0.11 -0.08 -0.06 -0.26 -0.20 9 1 0.28 -0.20 0.02 -0.12 0.14 0.02 -0.35 0.38 0.05 10 1 -0.16 0.05 0.15 0.08 -0.02 -0.09 0.19 -0.07 -0.24 11 1 -0.08 0.16 0.54 0.07 -0.01 0.16 0.36 0.07 0.14 12 1 0.01 -0.12 -0.23 -0.28 -0.04 -0.14 0.04 0.01 -0.21 13 1 -0.05 0.06 0.20 0.15 0.06 -0.02 0.14 -0.10 -0.01 14 1 -0.00 -0.10 -0.45 -0.34 0.06 -0.06 0.23 -0.11 -0.04 15 1 0.15 -0.05 -0.07 0.44 0.18 -0.04 -0.22 -0.10 0.01 16 1 -0.26 -0.02 -0.03 0.39 0.16 -0.11 -0.23 -0.09 0.06 17 1 0.04 -0.04 -0.09 -0.37 0.14 -0.01 0.19 -0.07 -0.00 16 17 18 A A A Frequencies -- 1014.3936 1018.0984 1052.5437 Red. masses -- 1.0807 1.1259 6.0364 Frc consts -- 0.6552 0.6876 3.9401 IR Inten -- 47.4280 11.4747 64.0757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 0.01 -0.00 0.01 0.07 -0.02 -0.01 2 6 -0.00 -0.01 -0.03 -0.00 0.00 0.01 -0.07 0.01 0.01 3 6 -0.00 -0.01 -0.06 -0.01 0.01 0.04 -0.12 -0.01 0.00 4 6 -0.00 -0.01 -0.02 -0.00 -0.03 -0.07 0.06 0.01 0.04 5 6 -0.00 -0.01 -0.03 0.00 -0.01 -0.04 0.10 -0.03 -0.04 6 6 -0.00 0.01 0.01 0.00 0.02 0.02 0.17 0.37 0.26 7 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.16 -0.27 -0.20 8 1 -0.00 -0.01 -0.01 -0.01 -0.03 -0.01 -0.17 -0.20 -0.17 9 1 0.02 0.01 0.01 0.02 0.02 0.02 0.13 0.21 0.21 10 1 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.16 0.32 0.23 11 1 0.05 0.10 0.31 0.08 0.17 0.52 -0.08 -0.08 -0.05 12 1 0.02 0.08 0.28 0.06 0.20 0.66 -0.00 -0.12 -0.31 13 1 0.04 0.16 0.65 -0.05 -0.08 -0.37 -0.19 0.04 0.04 14 1 0.04 0.13 0.55 -0.03 -0.04 -0.21 -0.11 0.03 -0.00 15 1 -0.10 0.01 0.03 0.05 0.01 -0.01 0.09 0.03 0.00 16 1 0.11 0.01 0.01 -0.02 0.00 -0.01 0.14 0.02 -0.01 17 1 -0.01 0.01 0.02 -0.01 0.00 -0.00 0.03 0.00 0.01 19 20 21 A A A Frequencies -- 1075.2250 1091.1246 1119.8345 Red. masses -- 1.5274 1.6474 3.2512 Frc consts -- 1.0404 1.1556 2.4022 IR Inten -- 0.0151 0.3159 40.3879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.15 -0.01 0.07 -0.02 0.13 0.03 -0.02 2 6 0.01 0.04 0.15 -0.01 -0.07 0.02 -0.18 -0.00 0.01 3 6 -0.01 -0.01 -0.03 0.11 0.04 -0.01 -0.15 0.00 0.01 4 6 0.00 -0.00 -0.00 -0.10 0.07 -0.03 0.14 -0.02 -0.01 5 6 -0.00 0.00 0.00 0.02 -0.08 0.04 0.23 -0.06 0.03 6 6 -0.00 -0.01 -0.00 0.00 0.09 -0.05 -0.18 0.05 -0.11 7 8 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.05 0.07 8 1 0.00 0.01 0.01 -0.01 -0.01 -0.02 -0.08 -0.31 -0.28 9 1 -0.01 0.00 -0.00 0.14 -0.22 -0.02 0.02 -0.23 -0.05 10 1 0.00 -0.01 -0.01 -0.16 0.15 0.23 -0.45 0.11 0.20 11 1 0.00 0.00 -0.01 -0.20 -0.14 0.06 0.28 -0.08 -0.07 12 1 0.02 0.00 0.01 -0.45 -0.02 0.12 0.09 -0.03 0.03 13 1 -0.01 0.02 0.05 0.46 -0.17 -0.00 -0.15 -0.00 0.03 14 1 -0.03 -0.07 -0.32 0.21 -0.19 0.02 -0.16 -0.01 0.03 15 1 -0.56 0.16 0.18 -0.19 -0.10 0.01 0.07 -0.05 -0.02 16 1 0.59 -0.07 0.15 -0.14 -0.09 0.08 0.08 -0.04 0.03 17 1 0.01 0.07 0.30 0.29 -0.07 0.01 0.35 -0.07 -0.01 22 23 24 A A A Frequencies -- 1146.2883 1243.8788 1266.7704 Red. masses -- 2.2486 1.0834 1.1696 Frc consts -- 1.7408 0.9876 1.1058 IR Inten -- 14.3220 41.7315 43.6596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.10 0.03 -0.01 -0.00 0.00 0.01 0.02 -0.00 2 6 0.20 0.06 -0.03 0.01 0.00 -0.00 -0.01 -0.01 0.00 3 6 -0.02 -0.05 0.01 -0.01 -0.00 -0.00 0.03 -0.00 -0.01 4 6 -0.05 0.05 -0.01 -0.00 0.00 -0.00 -0.03 -0.02 0.00 5 6 0.10 -0.06 0.03 0.02 0.02 0.03 -0.07 0.02 0.03 6 6 -0.06 0.09 -0.07 0.01 -0.04 0.02 0.02 -0.01 -0.05 7 8 -0.01 -0.01 0.03 -0.02 0.04 -0.02 -0.02 0.01 0.04 8 1 -0.06 -0.18 -0.16 -0.09 -0.29 -0.27 -0.14 -0.47 -0.40 9 1 0.10 -0.20 -0.03 0.62 0.33 0.25 0.21 -0.08 0.00 10 1 -0.19 0.17 0.24 -0.28 -0.23 -0.28 0.57 0.21 0.24 11 1 0.26 -0.04 -0.06 -0.20 -0.06 -0.02 0.17 0.07 -0.06 12 1 -0.10 0.03 0.02 -0.13 -0.03 0.04 0.21 0.07 -0.00 13 1 -0.18 0.05 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.00 14 1 0.24 0.04 -0.03 0.04 -0.02 -0.00 -0.13 0.06 -0.01 15 1 0.07 0.15 0.03 0.00 0.01 0.00 -0.02 -0.02 -0.01 16 1 0.07 0.12 -0.10 0.00 0.00 -0.00 -0.02 -0.02 0.02 17 1 -0.63 0.13 0.02 -0.02 0.00 0.00 0.07 -0.01 -0.00 25 26 27 A A A Frequencies -- 1323.1662 1337.2366 1363.3279 Red. masses -- 1.3053 1.3100 1.2543 Frc consts -- 1.3465 1.3802 1.3735 IR Inten -- 4.3147 6.5289 5.2772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.01 -0.04 0.01 -0.00 -0.04 0.01 2 6 -0.02 -0.06 0.01 -0.04 -0.02 0.01 -0.05 0.08 -0.02 3 6 0.06 0.04 -0.01 -0.05 0.10 -0.02 -0.04 0.03 -0.01 4 6 -0.04 -0.10 0.03 0.07 -0.02 0.00 -0.02 -0.04 0.01 5 6 -0.03 0.05 -0.00 -0.00 0.05 -0.02 -0.05 -0.04 0.03 6 6 -0.01 0.04 -0.00 0.01 -0.03 0.00 -0.01 0.02 -0.00 7 8 0.01 -0.01 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.02 8 1 0.03 0.11 0.09 -0.04 -0.12 -0.10 0.04 0.11 0.10 9 1 0.18 0.07 0.06 -0.14 -0.04 -0.05 0.20 0.05 0.07 10 1 -0.19 -0.01 -0.03 0.24 0.04 0.05 -0.09 -0.01 -0.02 11 1 0.75 0.24 -0.20 -0.20 0.01 0.04 0.28 0.03 -0.06 12 1 -0.25 -0.16 0.06 -0.22 -0.11 0.05 0.44 0.11 -0.07 13 1 -0.22 0.20 -0.03 -0.08 0.11 -0.02 0.59 -0.34 0.04 14 1 0.09 -0.12 0.02 0.71 -0.44 0.05 0.29 -0.10 0.00 15 1 -0.02 -0.04 -0.01 0.11 0.05 -0.01 0.13 0.10 0.00 16 1 -0.02 -0.03 0.03 0.11 0.04 -0.03 0.12 0.09 -0.07 17 1 0.06 -0.01 -0.00 -0.09 -0.01 0.01 -0.03 -0.02 0.01 28 29 30 A A A Frequencies -- 1383.5709 1441.9312 1469.4497 Red. masses -- 1.3344 1.2583 1.4458 Frc consts -- 1.5051 1.5415 1.8394 IR Inten -- 1.6496 2.0285 41.9113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.15 0.02 0.01 -0.00 -0.00 0.00 2 6 -0.01 -0.08 0.02 0.03 0.00 -0.00 -0.01 0.00 -0.00 3 6 0.05 0.06 -0.02 0.00 -0.02 0.00 0.01 0.01 -0.00 4 6 -0.05 0.06 -0.01 -0.00 0.00 -0.00 -0.04 -0.03 0.01 5 6 -0.01 -0.09 0.03 0.01 0.01 -0.00 -0.03 0.00 -0.01 6 6 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.17 0.02 0.01 7 8 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.03 0.04 0.04 8 1 0.02 0.07 0.06 0.00 0.00 0.00 -0.12 -0.35 -0.31 9 1 0.13 0.02 0.05 -0.01 -0.00 -0.00 -0.48 -0.25 -0.22 10 1 -0.12 -0.02 -0.03 0.01 0.00 0.00 -0.53 -0.21 -0.19 11 1 -0.10 -0.12 0.04 -0.01 0.00 0.00 0.08 0.04 -0.02 12 1 0.63 0.28 -0.13 -0.06 -0.02 0.01 0.14 0.02 -0.03 13 1 -0.44 0.35 -0.05 -0.03 -0.00 0.00 0.07 -0.02 -0.00 14 1 0.19 -0.19 0.03 -0.06 0.06 -0.01 0.02 -0.01 0.00 15 1 0.01 -0.06 -0.03 0.51 -0.03 -0.29 0.01 0.01 -0.00 16 1 0.01 -0.04 0.06 0.54 0.08 0.20 0.01 0.01 -0.01 17 1 0.05 -0.01 -0.00 0.47 -0.25 0.02 0.01 -0.01 -0.00 31 32 33 A A A Frequencies -- 1507.1323 1520.5069 1539.3269 Red. masses -- 1.0456 1.0589 1.0928 Frc consts -- 1.3994 1.4424 1.5256 IR Inten -- 5.9352 9.3842 0.8120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.05 -0.02 -0.05 0.01 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 -0.00 0.03 -0.02 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.06 -0.04 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 8 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 9 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.18 0.68 -0.04 10 1 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.27 0.14 0.63 11 1 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.01 0.00 0.02 12 1 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.02 0.01 0.01 13 1 -0.00 0.00 0.01 -0.11 0.05 -0.01 0.01 -0.00 0.00 14 1 0.00 0.01 0.04 -0.01 -0.01 0.00 0.00 -0.00 -0.00 15 1 0.33 0.36 -0.05 -0.09 0.57 0.25 0.00 -0.00 -0.00 16 1 -0.32 -0.33 0.15 -0.13 0.41 -0.46 0.00 -0.00 0.00 17 1 0.05 0.16 0.70 0.39 -0.21 0.01 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1711.8099 1741.5898 2961.0588 Red. masses -- 5.8492 4.8316 1.0645 Frc consts -- 10.0984 8.6345 5.4988 IR Inten -- 14.2159 2.1002 79.9505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.00 -0.03 0.02 -0.00 0.00 -0.00 0.00 2 6 0.23 -0.23 0.04 0.19 -0.21 0.04 -0.00 0.00 -0.00 3 6 -0.27 0.21 -0.03 -0.16 0.23 -0.04 0.00 0.00 -0.00 4 6 0.29 0.14 -0.07 -0.22 -0.19 0.08 -0.00 -0.00 -0.00 5 6 -0.26 -0.16 0.07 0.24 0.16 -0.07 0.00 -0.00 -0.00 6 6 0.05 0.02 -0.01 -0.05 -0.02 0.01 0.03 -0.02 -0.06 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.01 -0.00 9 1 0.08 -0.03 0.01 -0.06 0.04 -0.00 -0.29 -0.07 0.90 10 1 -0.14 -0.04 -0.03 0.12 0.03 0.02 -0.05 0.28 -0.12 11 1 0.40 -0.03 -0.05 -0.29 0.06 0.02 -0.00 0.01 -0.00 12 1 -0.22 -0.00 0.01 0.46 -0.01 -0.03 0.00 -0.01 0.00 13 1 0.22 -0.04 0.00 0.43 -0.08 -0.01 -0.00 -0.00 0.00 14 1 -0.42 0.10 0.01 -0.30 0.02 0.02 0.00 0.00 -0.00 15 1 -0.11 0.10 0.07 -0.09 0.07 0.04 -0.00 0.00 -0.00 16 1 -0.12 0.07 -0.09 -0.10 0.04 -0.06 -0.00 0.00 0.00 17 1 0.15 -0.07 0.01 0.11 -0.05 0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3005.3103 3026.2104 3069.4259 Red. masses -- 1.0963 1.0378 1.0997 Frc consts -- 5.8340 5.5999 6.1041 IR Inten -- 61.3527 42.4363 26.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 0.02 -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 0.10 0.00 -0.27 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.20 0.87 -0.33 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.01 -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 -0.01 -0.01 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.24 -0.19 0.57 0.27 -0.22 0.60 16 1 -0.00 0.00 0.00 0.17 -0.42 -0.45 -0.20 0.48 0.48 17 1 -0.00 -0.00 0.00 0.16 0.36 -0.09 -0.01 -0.01 -0.02 40 41 42 A A A Frequencies -- 3114.6562 3134.2673 3150.9471 Red. masses -- 1.0989 1.0873 1.0905 Frc consts -- 6.2808 6.2933 6.3789 IR Inten -- 14.2948 20.9456 6.5361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.00 2 6 0.01 0.01 -0.00 -0.01 -0.02 0.00 -0.02 -0.05 0.01 3 6 0.00 0.00 -0.00 0.03 0.05 -0.01 0.01 0.03 -0.01 4 6 0.00 0.00 -0.00 0.02 -0.05 0.02 -0.02 0.05 -0.01 5 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 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 -0.01 0.01 -0.00 0.01 -0.02 0.01 11 1 -0.00 0.01 -0.00 0.03 -0.10 0.03 0.02 -0.06 0.02 12 1 -0.00 0.00 -0.00 -0.23 0.63 -0.18 0.20 -0.54 0.15 13 1 -0.02 -0.03 0.01 -0.34 -0.57 0.16 -0.19 -0.31 0.09 14 1 -0.10 -0.19 0.05 0.10 0.17 -0.05 0.33 0.58 -0.16 15 1 -0.10 0.06 -0.23 -0.01 0.00 -0.01 -0.02 0.01 -0.05 16 1 -0.08 0.17 0.20 -0.00 0.01 0.01 -0.02 0.03 0.04 17 1 0.36 0.79 -0.21 0.00 0.01 -0.00 0.05 0.11 -0.03 43 44 45 A A A Frequencies -- 3154.6634 3170.0585 3742.2414 Red. masses -- 1.0881 1.0878 1.0663 Frc consts -- 6.3803 6.4405 8.7982 IR Inten -- 49.0496 25.4610 4.6660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.03 -0.04 0.01 -0.01 -0.02 0.00 0.00 -0.00 0.00 3 6 -0.03 -0.04 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 5 6 -0.00 0.02 -0.01 0.02 -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 0.00 0.01 8 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.98 -0.07 -0.19 9 1 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.01 0.03 -0.01 0.00 0.00 0.00 11 1 0.06 -0.20 0.06 -0.27 0.89 -0.25 0.00 0.00 0.00 12 1 -0.13 0.35 -0.10 -0.04 0.11 -0.03 0.00 -0.00 0.00 13 1 0.31 0.52 -0.15 0.02 0.03 -0.01 -0.00 0.00 0.00 14 1 0.30 0.53 -0.14 0.10 0.18 -0.05 0.00 0.00 0.00 15 1 -0.02 0.01 -0.04 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 16 1 -0.01 0.03 0.03 -0.00 0.01 0.01 -0.00 -0.00 0.00 17 1 0.06 0.13 -0.03 0.01 0.03 -0.01 -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 -- 191.817482 2028.977021 2149.579313 X 0.999908 -0.012165 -0.006034 Y 0.011819 0.998448 -0.054421 Z 0.006687 0.054345 0.998500 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45154 0.04269 0.04029 Rotational constants (GHZ): 9.40864 0.88948 0.83958 1 imaginary frequencies ignored. Zero-point vibrational energy 385035.5 (Joules/Mol) 92.02570 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.62 153.22 213.89 290.31 379.23 (Kelvin) 415.72 509.12 521.47 679.33 969.15 1114.42 1236.74 1306.44 1393.11 1459.49 1464.82 1514.38 1547.01 1569.88 1611.19 1649.25 1789.66 1822.60 1903.74 1923.99 1961.52 1990.65 2074.62 2114.21 2168.43 2187.67 2214.75 2462.91 2505.76 4260.30 4323.97 4354.04 4416.22 4481.30 4509.51 4533.51 4538.86 4561.01 5384.25 Zero-point correction= 0.146652 (Hartree/Particle) Thermal correction to Energy= 0.154663 Thermal correction to Enthalpy= 0.155607 Thermal correction to Gibbs Free Energy= 0.114094 Sum of electronic and zero-point Energies= -309.679953 Sum of electronic and thermal Energies= -309.671943 Sum of electronic and thermal Enthalpies= -309.670999 Sum of electronic and thermal Free Energies= -309.712511 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.052 27.929 87.371 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 28.216 Vibrational 95.275 21.967 19.494 Vibration 1 0.603 1.953 3.555 Vibration 2 0.605 1.944 3.332 Vibration 3 0.618 1.904 2.689 Vibration 4 0.639 1.837 2.117 Vibration 5 0.670 1.740 1.638 Vibration 6 0.686 1.694 1.480 Vibration 7 0.730 1.567 1.149 Vibration 8 0.736 1.550 1.112 Vibration 9 0.829 1.312 0.732 Q Log10(Q) Ln(Q) Total Bot 0.331415D-52 -52.479628 -120.838810 Total V=0 0.945550D+15 14.975685 34.482788 Vib (Bot) 0.265148D-65 -65.576512 -150.995500 Vib (Bot) 1 0.216339D+01 0.335135 0.771677 Vib (Bot) 2 0.192463D+01 0.284346 0.654732 Vib (Bot) 3 0.136450D+01 0.134975 0.310790 Vib (Bot) 4 0.987540D+00 -0.005445 -0.012538 Vib (Bot) 5 0.735592D+00 -0.133363 -0.307079 Vib (Bot) 6 0.662227D+00 -0.178993 -0.412147 Vib (Bot) 7 0.520086D+00 -0.283925 -0.653761 Vib (Bot) 8 0.504887D+00 -0.296806 -0.683421 Vib (Bot) 9 0.356589D+00 -0.447832 -1.031171 Vib (V=0) 0.756485D+02 1.878800 4.326098 Vib (V=0) 1 0.272042D+01 0.434636 1.000786 Vib (V=0) 2 0.248851D+01 0.395940 0.911686 Vib (V=0) 3 0.195323D+01 0.290753 0.669483 Vib (V=0) 4 0.160690D+01 0.205990 0.474309 Vib (V=0) 5 0.138944D+01 0.142838 0.328898 Vib (V=0) 6 0.132979D+01 0.123782 0.285018 Vib (V=0) 7 0.122145D+01 0.086876 0.200038 Vib (V=0) 8 0.121057D+01 0.082990 0.191092 Vib (V=0) 9 0.111413D+01 0.046936 0.108074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.327420D+06 5.515105 12.698999 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001318 0.000006420 -0.000000437 2 6 0.000005217 0.000005305 0.000003094 3 6 -0.000005176 -0.000000587 0.000012067 4 6 -0.000003069 -0.000007149 -0.000009995 5 6 0.000007210 -0.000000649 -0.000006739 6 6 -0.000005216 0.000010009 0.000003392 7 8 -0.000003475 -0.000009332 -0.000001256 8 1 0.000004165 0.000004848 0.000000998 9 1 0.000001454 -0.000003886 -0.000003908 10 1 0.000001341 -0.000001516 0.000001511 11 1 -0.000003921 0.000005336 0.000001723 12 1 0.000001644 0.000000973 -0.000000129 13 1 0.000001979 -0.000001678 -0.000000216 14 1 -0.000002645 -0.000000047 0.000000314 15 1 -0.000000794 -0.000003881 -0.000002186 16 1 0.000000224 -0.000003410 0.000001717 17 1 -0.000000257 -0.000000755 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012067 RMS 0.000004337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014409 RMS 0.000002691 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00193 0.00223 0.00238 0.00277 0.01649 Eigenvalues --- 0.01789 0.02452 0.02529 0.02800 0.03019 Eigenvalues --- 0.05919 0.06042 0.06300 0.07576 0.10647 Eigenvalues --- 0.11040 0.11486 0.12491 0.12848 0.13126 Eigenvalues --- 0.13995 0.14596 0.14648 0.15993 0.16557 Eigenvalues --- 0.17409 0.18592 0.19674 0.22721 0.30814 Eigenvalues --- 0.31293 0.31968 0.32050 0.32822 0.33796 Eigenvalues --- 0.34626 0.34816 0.35077 0.35215 0.35502 Eigenvalues --- 0.36644 0.38328 0.50467 0.60221 0.61669 Eigenvectors required to have negative eigenvalues: D11 D12 D13 D14 D10 1 -0.52291 -0.49345 -0.48832 -0.45887 -0.08231 D18 D17 D8 D16 D9 1 -0.08158 -0.06595 -0.06434 -0.05146 -0.04693 Angle between quadratic step and forces= 67.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053738 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83339 0.00000 0.00000 0.00000 0.00000 2.83339 R2 2.07692 0.00000 0.00000 0.00002 0.00002 2.07694 R3 2.07677 -0.00000 0.00000 -0.00002 -0.00002 2.07675 R4 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 R5 2.53775 -0.00000 0.00000 -0.00001 -0.00001 2.53774 R6 2.06086 0.00000 0.00000 0.00001 0.00001 2.06086 R7 2.77347 -0.00001 0.00000 -0.00004 -0.00004 2.77343 R8 2.06101 0.00000 0.00000 0.00001 0.00001 2.06102 R9 2.53647 -0.00000 0.00000 -0.00001 -0.00001 2.53646 R10 2.06131 0.00000 0.00000 0.00001 0.00001 2.06131 R11 2.82850 0.00000 0.00000 0.00001 0.00001 2.82851 R12 2.05849 0.00000 0.00000 0.00001 0.00001 2.05850 R13 2.70156 -0.00000 0.00000 -0.00005 -0.00005 2.70151 R14 2.08770 0.00000 0.00000 0.00002 0.00002 2.08772 R15 2.08276 0.00000 0.00000 0.00001 0.00001 2.08277 R16 1.83225 0.00000 0.00000 0.00000 0.00000 1.83225 A1 1.94235 0.00000 0.00000 -0.00001 -0.00001 1.94234 A2 1.94196 -0.00000 0.00000 0.00002 0.00002 1.94198 A3 1.94799 0.00000 0.00000 -0.00000 -0.00000 1.94799 A4 1.85648 -0.00000 0.00000 -0.00000 -0.00000 1.85648 A5 1.88559 -0.00000 0.00000 -0.00003 -0.00003 1.88556 A6 1.88575 0.00000 0.00000 0.00003 0.00003 1.88577 A7 2.17620 -0.00000 0.00000 -0.00001 -0.00001 2.17619 A8 2.02295 -0.00000 0.00000 -0.00000 -0.00000 2.02295 A9 2.08403 0.00000 0.00000 0.00001 0.00001 2.08404 A10 2.22349 0.00000 0.00000 0.00001 0.00001 2.22350 A11 2.05296 -0.00000 0.00000 -0.00001 -0.00001 2.05296 A12 2.00669 -0.00000 0.00000 -0.00001 -0.00001 2.00669 A13 2.23061 -0.00000 0.00000 -0.00001 -0.00001 2.23060 A14 2.00346 -0.00000 0.00000 -0.00000 -0.00000 2.00345 A15 2.04910 0.00000 0.00000 0.00001 0.00001 2.04912 A16 2.16287 -0.00000 0.00000 0.00002 0.00002 2.16289 A17 2.11241 0.00000 0.00000 0.00003 0.00003 2.11245 A18 2.00781 -0.00000 0.00000 -0.00006 -0.00006 2.00775 A19 1.89537 0.00000 0.00000 -0.00001 -0.00001 1.89536 A20 1.91071 -0.00000 0.00000 -0.00005 -0.00005 1.91067 A21 1.91983 -0.00000 0.00000 0.00001 0.00001 1.91984 A22 1.92057 0.00000 0.00000 0.00003 0.00003 1.92060 A23 1.94644 0.00000 0.00000 0.00005 0.00005 1.94649 A24 1.87078 -0.00000 0.00000 -0.00003 -0.00003 1.87075 A25 1.87610 0.00000 0.00000 0.00002 0.00002 1.87611 D1 2.11044 -0.00000 0.00000 -0.00058 -0.00058 2.10986 D2 -1.03621 -0.00000 0.00000 -0.00048 -0.00048 -1.03668 D3 -2.10561 -0.00000 0.00000 -0.00058 -0.00058 -2.10619 D4 1.03093 -0.00000 0.00000 -0.00047 -0.00047 1.03045 D5 0.00238 -0.00000 0.00000 -0.00054 -0.00054 0.00185 D6 3.13892 0.00000 0.00000 -0.00043 -0.00043 3.13849 D7 3.13693 0.00000 0.00000 0.00015 0.00015 3.13708 D8 0.00498 0.00000 0.00000 0.00014 0.00014 0.00512 D9 0.00056 -0.00000 0.00000 0.00004 0.00004 0.00059 D10 -3.13139 -0.00000 0.00000 0.00003 0.00003 -3.13136 D11 0.07801 -0.00000 0.00000 0.00051 0.00051 0.07852 D12 -3.07000 -0.00000 0.00000 0.00050 0.00050 -3.06950 D13 -3.07301 -0.00000 0.00000 0.00052 0.00052 -3.07249 D14 0.06216 0.00000 0.00000 0.00051 0.00051 0.06267 D15 3.11230 -0.00000 0.00000 -0.00015 -0.00015 3.11215 D16 -0.01358 -0.00000 0.00000 0.00001 0.00001 -0.01357 D17 -0.02273 -0.00000 0.00000 -0.00014 -0.00014 -0.02287 D18 3.13458 -0.00000 0.00000 0.00002 0.00002 3.13460 D19 2.20965 0.00000 0.00000 0.00109 0.00109 2.21073 D20 -1.97625 0.00000 0.00000 0.00109 0.00109 -1.97516 D21 0.07508 0.00000 0.00000 0.00103 0.00103 0.07611 D22 -0.94680 0.00000 0.00000 0.00093 0.00093 -0.94587 D23 1.15048 0.00000 0.00000 0.00093 0.00093 1.15142 D24 -3.08137 0.00000 0.00000 0.00088 0.00088 -3.08049 D25 2.95009 0.00000 0.00000 0.00144 0.00144 2.95153 D26 0.85894 0.00000 0.00000 0.00148 0.00148 0.86042 D27 -1.21478 0.00000 0.00000 0.00147 0.00147 -1.21331 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001941 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-1.659233D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4994 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,16) 1.099 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3429 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4676 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0906 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3422 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0908 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4968 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0893 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4296 -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) 111.2877 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.2673 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6114 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3686 -DE/DX = 0.0 ! ! A5 A(15,1,17) 108.0348 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.0469 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.6865 -DE/DX = 0.0 ! ! A8 A(1,2,14) 115.9064 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.4066 -DE/DX = 0.0 ! ! A10 A(2,3,4) 127.3974 -DE/DX = 0.0 ! ! A11 A(2,3,13) 117.6258 -DE/DX = 0.0 ! ! A12 A(4,3,13) 114.9748 -DE/DX = 0.0 ! ! A13 A(3,4,5) 127.8039 -DE/DX = 0.0 ! ! A14 A(3,4,12) 114.7895 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.4057 -DE/DX = 0.0 ! ! A16 A(4,5,6) 123.9245 -DE/DX = 0.0 ! ! A17 A(4,5,11) 121.0342 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.0357 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.596 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4732 -DE/DX = 0.0 ! ! A21 A(5,6,10) 109.9986 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0424 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.5258 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.1862 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4934 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.8859 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -59.3976 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -120.6758 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 59.0406 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 0.1058 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 179.8222 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 179.7413 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 0.2936 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.034 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -179.4136 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 4.4989 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -175.8694 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) -176.0409 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) 3.5908 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 178.313 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -0.7775 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) -1.3103 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) 179.5991 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 126.6657 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -113.1686 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 4.3607 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -54.1944 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 65.9713 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -176.4994 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.1101 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.2986 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.5174 -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 0.521310D+00 0.132504D+01 0.441985D+01 x 0.156163D+00 0.396927D+00 0.132400D+01 y -0.464824D+00 -0.118146D+01 -0.394094D+01 z 0.176963D+00 0.449794D+00 0.150035D+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 0.734198D+02 0.108797D+02 0.121053D+02 aniso 0.677928D+02 0.100459D+02 0.111775D+02 xx 0.655811D+02 0.971812D+01 0.108129D+02 yx -0.114835D+01 -0.170167D+00 -0.189337D+00 yy 0.388195D+02 0.575246D+01 0.640047D+01 zx -0.596393D+00 -0.883763D-01 -0.983319D-01 zy 0.664283D+00 0.984366D-01 0.109525D+00 zz 0.115859D+03 0.171685D+02 0.191025D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05197988 -0.03493792 -0.00320709 6 -0.85946684 2.48620593 0.91394724 6 0.59193350 4.20873420 2.08291827 6 -0.17644496 6.70544925 3.01465881 6 -2.50539279 7.71016111 3.02982795 6 -3.11734389 10.26077568 4.08826100 8 -4.41716817 11.68845036 2.19865523 1 -5.08677490 13.19041109 3.00667276 1 -4.32535278 10.04211472 5.77686390 1 -1.37058760 11.21564699 4.70059232 1 -4.11381084 6.67230554 2.27271243 1 1.35462799 7.84758318 3.78946594 1 2.57775341 3.74294207 2.37840367 1 -2.84898673 2.90254803 0.57394434 1 -1.00239381 -1.58731184 0.88675852 1 -0.22633151 -0.23703106 -2.05129355 1 2.06300228 -0.31169982 0.40097692 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.521310D+00 0.132504D+01 0.441985D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.521310D+00 0.132504D+01 0.441985D+01 Dipole polarizability, Alpha (dipole orientation). 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A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 10 minutes 21.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.2 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Wed Dec 23 07:47:13 2020.