Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556237/Gau-32120.inp" -scrdir="/scratch/webmo-13362/556237/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32121. 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 22-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- C6H10O hexa-2,4-dien-1-ol ------------------------- 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 1.51009 B2 1.34484 B3 1.46829 B4 1.34168 B5 1.50658 B6 1.42447 B7 0.96864 B8 1.1039 B9 1.1042 B10 1.08954 B11 1.09217 B12 1.09642 B13 1.09723 B14 1.12347 B15 1.12491 B16 1.12937 A1 124.15479 A2 127.41402 A3 127.55703 A4 124.4524 A5 107.70683 A6 107.82778 A7 110.00105 A8 110.6235 A9 114.21918 A10 117.81109 A11 114.72757 A12 116.52953 A13 111.10055 A14 110.82472 A15 111.19905 D1 179.37928 D2 7.2358 D3 178.88181 D4 178.68495 D5 179.20154 D6 -60.21539 D7 57.43577 D8 -2.01059 D9 0.1796 D10 -172.38927 D11 177.56748 D12 161.93266 D13 -78.71116 D14 41.13536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 estimate D2E/DX2 ! ! R2 R(1,15) 1.1235 estimate D2E/DX2 ! ! R3 R(1,16) 1.1249 estimate D2E/DX2 ! ! R4 R(1,17) 1.1294 estimate D2E/DX2 ! ! R5 R(2,3) 1.3448 estimate D2E/DX2 ! ! R6 R(2,14) 1.0972 estimate D2E/DX2 ! ! R7 R(3,4) 1.4683 estimate D2E/DX2 ! ! R8 R(3,13) 1.0964 estimate D2E/DX2 ! ! R9 R(4,5) 1.3417 estimate D2E/DX2 ! ! R10 R(4,12) 1.0922 estimate D2E/DX2 ! ! R11 R(5,6) 1.5066 estimate D2E/DX2 ! ! R12 R(5,11) 1.0895 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(6,10) 1.1042 estimate D2E/DX2 ! ! R16 R(7,8) 0.9686 estimate D2E/DX2 ! ! A1 A(2,1,15) 111.1005 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.8247 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1991 estimate D2E/DX2 ! ! A4 A(15,1,16) 107.4277 estimate D2E/DX2 ! ! A5 A(15,1,17) 108.3709 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.7661 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.1548 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.5295 estimate D2E/DX2 ! ! A9 A(3,2,14) 119.2718 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.414 estimate D2E/DX2 ! ! A11 A(2,3,13) 117.8574 estimate D2E/DX2 ! ! A12 A(4,3,13) 114.7276 estimate D2E/DX2 ! ! A13 A(3,4,5) 127.557 estimate D2E/DX2 ! ! A14 A(3,4,12) 114.6205 estimate D2E/DX2 ! ! A15 A(5,4,12) 117.8111 estimate D2E/DX2 ! ! A16 A(4,5,6) 124.4524 estimate D2E/DX2 ! ! A17 A(4,5,11) 121.3247 estimate D2E/DX2 ! ! A18 A(6,5,11) 114.2192 estimate D2E/DX2 ! ! A19 A(5,6,7) 107.7068 estimate D2E/DX2 ! ! A20 A(5,6,9) 110.0011 estimate D2E/DX2 ! ! A21 A(5,6,10) 110.6235 estimate D2E/DX2 ! ! A22 A(7,6,9) 110.9989 estimate D2E/DX2 ! ! A23 A(7,6,10) 110.8172 estimate D2E/DX2 ! ! A24 A(9,6,10) 106.7188 estimate D2E/DX2 ! ! A25 A(6,7,8) 107.8278 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 161.9327 estimate D2E/DX2 ! ! D2 D(15,1,2,14) -20.4999 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -78.7112 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 98.8563 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 41.1354 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -141.2972 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.3793 estimate D2E/DX2 ! ! D8 D(1,2,3,13) -1.0059 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 1.8743 estimate D2E/DX2 ! ! D10 D(14,2,3,13) -178.5109 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 7.2358 estimate D2E/DX2 ! ! D12 D(2,3,4,12) -174.0269 estimate D2E/DX2 ! ! D13 D(13,3,4,5) -172.3893 estimate D2E/DX2 ! ! D14 D(13,3,4,12) 6.3481 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 178.8818 estimate D2E/DX2 ! ! D16 D(3,4,5,11) -0.3756 estimate D2E/DX2 ! ! D17 D(12,4,5,6) 0.1796 estimate D2E/DX2 ! ! D18 D(12,4,5,11) -179.0778 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 178.6849 estimate D2E/DX2 ! ! D20 D(4,5,6,9) -60.2154 estimate D2E/DX2 ! ! D21 D(4,5,6,10) 57.4358 estimate D2E/DX2 ! ! D22 D(11,5,6,7) -2.0106 estimate D2E/DX2 ! ! D23 D(11,5,6,9) 119.0891 estimate D2E/DX2 ! ! D24 D(11,5,6,10) -123.2598 estimate D2E/DX2 ! ! D25 D(5,6,7,8) 179.2015 estimate D2E/DX2 ! ! D26 D(9,6,7,8) 58.7281 estimate D2E/DX2 ! ! D27 D(10,6,7,8) -59.6703 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 78 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.510088 3 6 0 1.112885 0.000000 2.265121 4 6 0 1.196401 0.012634 3.730980 5 6 0 0.188687 -0.107342 4.608608 6 6 0 0.357880 -0.108741 6.105658 7 8 0 -0.937005 -0.224435 6.687901 8 1 0 -0.829202 -0.238315 7.650419 9 1 0 1.005672 -0.948582 6.411639 10 1 0 0.857855 0.816756 6.441421 11 1 0 -0.841755 -0.226030 4.275150 12 1 0 2.208776 0.113364 4.128191 13 1 0 2.080994 -0.017018 1.750711 14 1 0 -0.980809 0.041666 2.000174 15 1 0 -0.996463 -0.325066 -0.404457 16 1 0 0.205821 1.031080 -0.399917 17 1 0 0.793037 -0.692673 -0.408392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510088 0.000000 3 C 2.523744 1.344837 0.000000 4 C 3.918131 2.522677 1.468291 0.000000 5 C 4.613718 3.106115 2.521427 1.341682 0.000000 6 C 6.117104 4.610766 3.915557 2.521298 1.506581 7 O 6.756949 5.266696 4.879898 3.653902 2.367351 8 H 7.698915 6.200648 5.729741 4.419055 3.210275 9 H 6.558986 5.092778 4.254988 2.854163 2.150830 10 H 6.549420 5.071592 4.263052 2.847405 2.158922 11 H 4.363090 2.899174 2.812814 2.123007 1.089538 12 H 4.683322 3.427245 2.164454 1.092166 2.088126 13 H 2.719525 2.094928 1.096423 2.169067 3.428784 14 H 2.228098 1.097227 2.110802 2.781506 2.862490 15 H 1.123473 2.182679 3.417844 4.693030 5.155851 16 H 1.124910 2.180277 2.998052 4.368386 5.136304 17 H 1.129375 2.188440 2.780246 4.218361 5.087056 6 7 8 9 10 6 C 0.000000 7 O 1.424471 0.000000 8 H 1.952496 0.968636 0.000000 9 H 1.103898 2.091579 2.325042 0.000000 10 H 1.104200 2.089582 2.328307 1.771766 0.000000 11 H 2.191721 2.414630 3.375315 2.915416 2.944284 12 H 2.717631 4.069662 4.664662 2.790936 2.769617 13 H 4.684346 5.790266 6.582155 4.873231 4.918740 14 H 4.320845 4.695477 5.659208 4.938392 4.868893 15 H 6.653017 7.093320 8.057080 7.131373 7.183891 16 H 6.606423 7.288315 8.215264 7.138356 6.875681 17 H 6.554631 7.319130 8.233015 6.828143 7.014450 11 12 13 14 15 11 H 0.000000 12 H 3.072869 0.000000 13 H 3.867679 2.384479 0.000000 14 H 2.294888 3.834977 3.072509 0.000000 15 H 4.683211 5.568723 3.769666 2.432486 0.000000 16 H 4.953181 5.035653 3.039734 2.854378 1.812358 17 H 4.982557 4.820228 2.603281 3.080094 1.826872 16 17 16 H 0.000000 17 H 1.821049 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 -3.564589 -0.547490 -0.009828 2 6 0 -2.060543 -0.417743 0.027275 3 6 0 -1.402371 0.754037 -0.020965 4 6 0 0.050208 0.963780 0.022646 5 6 0 1.012847 0.029962 -0.015035 6 6 0 2.489682 0.326792 0.010196 7 8 0 3.182205 -0.917789 -0.013234 8 1 0 4.132194 -0.728666 -0.009905 9 1 0 2.764671 0.948932 -0.859237 10 1 0 2.754553 0.906335 0.911989 11 1 0 0.771124 -1.030446 -0.079824 12 1 0 0.357484 2.010659 0.072164 13 1 0 -1.995851 1.671767 -0.108688 14 1 0 -1.490947 -1.348773 0.139758 15 1 0 -3.873784 -1.592111 -0.284343 16 1 0 -4.010775 -0.317638 0.996903 17 1 0 -4.017718 0.166229 -0.758672 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9636986 0.8927739 0.8206544 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 270.4270245657 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= 1.90D-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) = -309.819797104 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14248 -10.23499 -10.18859 -10.18478 -10.18303 Alpha occ. eigenvalues -- -10.18126 -10.18108 -1.01490 -0.80326 -0.76086 Alpha occ. eigenvalues -- -0.69910 -0.63916 -0.58043 -0.53300 -0.49599 Alpha occ. eigenvalues -- -0.46183 -0.44741 -0.43206 -0.40409 -0.39657 Alpha occ. eigenvalues -- -0.37911 -0.35214 -0.33950 -0.32796 -0.30319 Alpha occ. eigenvalues -- -0.26745 -0.20597 Alpha virt. eigenvalues -- -0.02216 0.07359 0.08615 0.10753 0.11483 Alpha virt. eigenvalues -- 0.12667 0.14083 0.15644 0.17643 0.18926 Alpha virt. eigenvalues -- 0.19842 0.20252 0.25241 0.25974 0.28375 Alpha virt. eigenvalues -- 0.32768 0.37792 0.45460 0.48967 0.52144 Alpha virt. eigenvalues -- 0.53779 0.56492 0.57060 0.58077 0.59163 Alpha virt. eigenvalues -- 0.63481 0.64256 0.67574 0.69607 0.70513 Alpha virt. eigenvalues -- 0.73194 0.74427 0.75464 0.77672 0.83251 Alpha virt. eigenvalues -- 0.84010 0.84744 0.86393 0.86804 0.89200 Alpha virt. eigenvalues -- 0.90114 0.91478 0.92786 0.95707 0.96741 Alpha virt. eigenvalues -- 0.99647 1.00242 1.06637 1.11016 1.17768 Alpha virt. eigenvalues -- 1.19349 1.24019 1.32233 1.34309 1.36829 Alpha virt. eigenvalues -- 1.38549 1.43622 1.52332 1.56799 1.60060 Alpha virt. eigenvalues -- 1.60809 1.70517 1.74264 1.79455 1.81189 Alpha virt. eigenvalues -- 1.88147 1.91614 1.94556 1.96867 2.00859 Alpha virt. eigenvalues -- 2.03367 2.07896 2.11030 2.13688 2.14175 Alpha virt. eigenvalues -- 2.17213 2.24408 2.30110 2.32453 2.34749 Alpha virt. eigenvalues -- 2.42301 2.43385 2.46299 2.50113 2.58895 Alpha virt. eigenvalues -- 2.68638 2.74334 2.77673 2.86909 2.98615 Alpha virt. eigenvalues -- 3.16490 3.76683 4.08375 4.14506 4.17463 Alpha virt. eigenvalues -- 4.31754 4.39419 4.54761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.107721 0.357459 -0.025889 0.004758 0.000187 -0.000002 2 C 0.357459 4.916300 0.665256 -0.033777 -0.019712 0.000157 3 C -0.025889 0.665256 4.810852 0.427235 -0.028291 0.004141 4 C 0.004758 -0.033777 0.427235 4.888555 0.595425 -0.023227 5 C 0.000187 -0.019712 -0.028291 0.595425 5.014916 0.366056 6 C -0.000002 0.000157 0.004141 -0.023227 0.366056 4.844053 7 O -0.000000 0.000001 -0.000049 0.001987 -0.032691 0.235647 8 H 0.000000 0.000000 0.000003 -0.000297 0.005591 -0.020434 9 H 0.000000 0.000021 -0.000125 -0.002982 -0.044262 0.360070 10 H 0.000000 0.000019 -0.000079 -0.001773 -0.044412 0.360163 11 H -0.000056 0.004599 -0.012153 -0.034107 0.362737 -0.055745 12 H -0.000158 0.006220 -0.041019 0.360018 -0.066112 -0.009978 13 H -0.009015 -0.064461 0.360584 -0.042116 0.005863 -0.000138 14 H -0.055880 0.361922 -0.036777 -0.013779 0.005835 -0.000061 15 H 0.366678 -0.025553 0.002387 -0.000121 -0.000004 -0.000000 16 H 0.365525 -0.033419 -0.006955 -0.000112 0.000015 0.000000 17 H 0.369715 -0.034831 -0.005932 0.000043 0.000015 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000056 -0.000158 2 C 0.000001 0.000000 0.000021 0.000019 0.004599 0.006220 3 C -0.000049 0.000003 -0.000125 -0.000079 -0.012153 -0.041019 4 C 0.001987 -0.000297 -0.002982 -0.001773 -0.034107 0.360018 5 C -0.032691 0.005591 -0.044262 -0.044412 0.362737 -0.066112 6 C 0.235647 -0.020434 0.360070 0.360163 -0.055745 -0.009978 7 O 8.262183 0.230806 -0.037857 -0.038032 0.003516 0.000046 8 H 0.230806 0.400060 -0.004078 -0.003853 -0.000096 -0.000002 9 H -0.037857 -0.004078 0.646222 -0.058195 0.003525 0.002230 10 H -0.038032 -0.003853 -0.058195 0.645163 0.003666 0.002423 11 H 0.003516 -0.000096 0.003525 0.003666 0.563614 0.006315 12 H 0.000046 -0.000002 0.002230 0.002423 0.006315 0.634643 13 H 0.000000 -0.000000 0.000004 -0.000002 0.000047 -0.006746 14 H -0.000003 -0.000000 0.000002 -0.000001 0.004562 0.000040 15 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 0.000002 16 H -0.000000 0.000000 0.000000 -0.000000 0.000003 0.000004 17 H 0.000000 -0.000000 -0.000000 0.000000 0.000002 -0.000004 13 14 15 16 17 1 C -0.009015 -0.055880 0.366678 0.365525 0.369715 2 C -0.064461 0.361922 -0.025553 -0.033419 -0.034831 3 C 0.360584 -0.036777 0.002387 -0.006955 -0.005932 4 C -0.042116 -0.013779 -0.000121 -0.000112 0.000043 5 C 0.005863 0.005835 -0.000004 0.000015 0.000015 6 C -0.000138 -0.000061 -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 0.000004 0.000002 -0.000000 0.000000 -0.000000 10 H -0.000002 -0.000001 0.000000 -0.000000 0.000000 11 H 0.000047 0.004562 0.000002 0.000003 0.000002 12 H -0.006746 0.000040 0.000002 0.000004 -0.000004 13 H 0.630794 0.006699 0.000059 0.000988 0.004174 14 H 0.006699 0.595111 -0.004125 0.002776 0.003781 15 H 0.000059 -0.004125 0.571664 -0.031574 -0.026840 16 H 0.000988 0.002776 -0.031574 0.572111 -0.028517 17 H 0.004174 0.003781 -0.026840 -0.028517 0.564855 Mulliken charges: 1 1 C -0.481042 2 C -0.100201 3 C -0.113190 4 C -0.125729 5 C -0.121154 6 C -0.060702 7 O -0.625554 8 H 0.392300 9 H 0.135425 10 H 0.134913 11 H 0.149570 12 H 0.112078 13 H 0.113266 14 H 0.129899 15 H 0.147427 16 H 0.159155 17 H 0.153539 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020921 2 C 0.029698 3 C 0.000076 4 C -0.013651 5 C 0.028415 6 C 0.209637 7 O -0.233254 Electronic spatial extent (au): = 1380.3832 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7067 Y= 1.1782 Z= 0.0517 Tot= 1.3749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1876 YY= -42.5475 ZZ= -45.6555 XY= 3.6172 XZ= 0.0190 YZ= -0.1119 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9426 YY= -2.4173 ZZ= -5.5253 XY= 3.6172 XZ= 0.0190 YZ= -0.1119 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 62.2536 YYY= -0.8807 ZZZ= 0.3892 XYY= -1.3931 XXY= 4.2460 XXZ= 0.2740 XZZ= 5.6502 YZZ= -1.2216 YYZ= -0.3226 XYZ= 0.4241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1242.8500 YYYY= -191.9335 ZZZZ= -59.6423 XXXY= -16.9837 XXXZ= -0.8964 YYYX= -5.0526 YYYZ= 0.5708 ZZZX= -1.6939 ZZZY= -0.2359 XXYY= -293.9663 XXZZ= -267.9410 YYZZ= -44.7941 XXYZ= -1.2560 YYXZ= 1.5882 ZZXY= -2.8055 N-N= 2.704270245657D+02 E-N=-1.260871577646D+03 KE= 3.067205020010D+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 0.000963321 -0.003094938 -0.012257170 2 6 -0.001881116 0.001928942 0.001020277 3 6 0.000536779 -0.001589865 -0.001397006 4 6 0.000270366 -0.000263000 -0.000174957 5 6 -0.000401198 0.000266301 -0.000266160 6 6 -0.000048796 0.000480880 0.000009814 7 8 -0.000000105 -0.000168975 0.000024735 8 1 -0.000005281 0.000018480 -0.000024724 9 1 -0.000117655 -0.000127671 0.000368408 10 1 0.000109578 -0.000143376 -0.000432110 11 1 0.000674659 -0.000309080 0.000124567 12 1 -0.000242844 0.000154420 -0.000110908 13 1 -0.003177342 -0.000258140 0.001326882 14 1 0.004457978 0.000100427 -0.002215170 15 1 0.016270568 0.004560107 0.004962884 16 1 -0.003603336 -0.014722871 0.003599362 17 1 -0.013805577 0.013168357 0.005441275 ------------------------------------------------------------------- Cartesian Forces: Max 0.016270568 RMS 0.004766669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019738087 RMS 0.003851783 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00633 0.00679 0.01185 0.01368 0.01536 Eigenvalues --- 0.01621 0.02024 0.02047 0.02818 0.02860 Eigenvalues --- 0.06516 0.07107 0.07195 0.07439 0.11217 Eigenvalues --- 0.13823 0.15991 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21963 Eigenvalues --- 0.22000 0.22000 0.22001 0.22002 0.30632 Eigenvalues --- 0.31071 0.31214 0.31342 0.31697 0.33222 Eigenvalues --- 0.33255 0.33991 0.34081 0.34564 0.34866 Eigenvalues --- 0.35945 0.41794 0.53657 0.56135 0.56830 RFO step: Lambda=-3.64864221D-03 EMin= 6.32501951D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03478545 RMS(Int)= 0.00103551 Iteration 2 RMS(Cart)= 0.00112323 RMS(Int)= 0.00002316 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00002314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85365 -0.00175 0.00000 -0.00551 -0.00551 2.84815 R2 2.12306 -0.01754 0.00000 -0.05553 -0.05553 2.06752 R3 2.12577 -0.01543 0.00000 -0.04910 -0.04910 2.07668 R4 2.13421 -0.01974 0.00000 -0.06368 -0.06368 2.07053 R5 2.54137 -0.00230 0.00000 -0.00407 -0.00407 2.53731 R6 2.07346 -0.00497 0.00000 -0.01447 -0.01447 2.05899 R7 2.77467 -0.00047 0.00000 -0.00129 -0.00129 2.77338 R8 2.07194 -0.00342 0.00000 -0.00994 -0.00994 2.06200 R9 2.53541 -0.00029 0.00000 -0.00050 -0.00050 2.53491 R10 2.06389 -0.00025 0.00000 -0.00072 -0.00072 2.06318 R11 2.84703 -0.00006 0.00000 -0.00019 -0.00019 2.84684 R12 2.05893 -0.00064 0.00000 -0.00182 -0.00182 2.05710 R13 2.69186 0.00002 0.00000 0.00004 0.00004 2.69190 R14 2.08607 0.00013 0.00000 0.00039 0.00039 2.08645 R15 2.08664 -0.00020 0.00000 -0.00060 -0.00060 2.08603 R16 1.83046 -0.00003 0.00000 -0.00005 -0.00005 1.83041 A1 1.93907 0.00121 0.00000 0.00722 0.00717 1.94624 A2 1.93426 0.00224 0.00000 0.01387 0.01381 1.94806 A3 1.94079 0.00187 0.00000 0.01142 0.01136 1.95215 A4 1.87497 -0.00181 0.00000 -0.01108 -0.01113 1.86384 A5 1.89143 -0.00171 0.00000 -0.01080 -0.01084 1.88059 A6 1.88087 -0.00210 0.00000 -0.01243 -0.01250 1.86837 A7 2.16691 0.00084 0.00000 0.00391 0.00384 2.17075 A8 2.03382 -0.00043 0.00000 -0.00171 -0.00178 2.03205 A9 2.08169 -0.00039 0.00000 -0.00142 -0.00148 2.08020 A10 2.22379 0.00045 0.00000 0.00201 0.00200 2.22579 A11 2.05700 -0.00056 0.00000 -0.00301 -0.00302 2.05398 A12 2.00237 0.00011 0.00000 0.00105 0.00104 2.00342 A13 2.22629 -0.00015 0.00000 -0.00060 -0.00063 2.22566 A14 2.00051 0.00006 0.00000 0.00031 0.00029 2.00079 A15 2.05619 0.00009 0.00000 0.00054 0.00051 2.05670 A16 2.17210 0.00011 0.00000 0.00049 0.00049 2.17259 A17 2.11752 -0.00013 0.00000 -0.00068 -0.00069 2.11683 A18 1.99350 0.00002 0.00000 0.00024 0.00024 1.99374 A19 1.87984 0.00000 0.00000 0.00001 0.00001 1.87985 A20 1.91988 0.00045 0.00000 0.00329 0.00330 1.92318 A21 1.93074 -0.00049 0.00000 -0.00361 -0.00361 1.92714 A22 1.93730 -0.00030 0.00000 -0.00186 -0.00186 1.93544 A23 1.93412 0.00032 0.00000 0.00206 0.00206 1.93618 A24 1.86259 0.00001 0.00000 0.00008 0.00009 1.86268 A25 1.88195 0.00000 0.00000 0.00001 0.00001 1.88196 D1 2.82626 -0.00096 0.00000 -0.08412 -0.08412 2.74213 D2 -0.35779 -0.00055 0.00000 -0.06251 -0.06251 -0.42030 D3 -1.37377 -0.00096 0.00000 -0.08421 -0.08422 -1.45799 D4 1.72537 -0.00055 0.00000 -0.06260 -0.06261 1.66276 D5 0.71795 -0.00088 0.00000 -0.08309 -0.08307 0.63488 D6 -2.46610 -0.00047 0.00000 -0.06147 -0.06146 -2.52756 D7 3.13076 -0.00019 0.00000 -0.00249 -0.00248 3.12828 D8 -0.01756 0.00002 0.00000 0.00595 0.00595 -0.01161 D9 0.03271 -0.00061 0.00000 -0.02465 -0.02465 0.00807 D10 -3.11560 -0.00041 0.00000 -0.01621 -0.01622 -3.13182 D11 0.12629 0.00012 0.00000 0.00912 0.00912 0.13541 D12 -3.03734 0.00045 0.00000 0.02309 0.02310 -3.01424 D13 -3.00876 -0.00008 0.00000 0.00092 0.00091 -3.00785 D14 0.11079 0.00026 0.00000 0.01489 0.01489 0.12568 D15 3.12208 0.00058 0.00000 0.02068 0.02068 -3.14043 D16 -0.00656 0.00048 0.00000 0.01575 0.01575 0.00919 D17 0.00313 0.00023 0.00000 0.00632 0.00632 0.00945 D18 -3.12550 0.00013 0.00000 0.00139 0.00139 -3.12411 D19 3.11864 -0.00005 0.00000 -0.00864 -0.00864 3.11000 D20 -1.05096 -0.00014 0.00000 -0.00895 -0.00894 -1.05990 D21 1.00244 -0.00015 0.00000 -0.00901 -0.00901 0.99343 D22 -0.03509 0.00004 0.00000 -0.00403 -0.00403 -0.03912 D23 2.07850 -0.00005 0.00000 -0.00433 -0.00433 2.07416 D24 -2.15129 -0.00006 0.00000 -0.00440 -0.00440 -2.15569 D25 3.12766 0.00027 0.00000 0.00264 0.00264 3.13030 D26 1.02500 -0.00010 0.00000 -0.00030 -0.00030 1.02470 D27 -1.04144 -0.00013 0.00000 -0.00054 -0.00054 -1.04198 Item Value Threshold Converged? Maximum Force 0.019738 0.000450 NO RMS Force 0.003852 0.000300 NO Maximum Displacement 0.169523 0.001800 NO RMS Displacement 0.034608 0.001200 NO Predicted change in Energy=-1.908619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000376 0.013921 0.003039 2 6 0 0.003828 0.006375 1.510188 3 6 0 1.113929 -0.018949 2.265065 4 6 0 1.199095 -0.012362 3.730186 5 6 0 0.190621 -0.123563 4.607688 6 6 0 0.357074 -0.106747 6.104851 7 8 0 -0.939636 -0.206095 6.686103 8 1 0 -0.833853 -0.205826 7.648921 9 1 0 0.998086 -0.946225 6.426446 10 1 0 0.863144 0.820361 6.425658 11 1 0 -0.838551 -0.243411 4.273874 12 1 0 2.211244 0.088868 4.126800 13 1 0 2.076030 -0.046327 1.751015 14 1 0 -0.969731 0.043228 1.998029 15 1 0 -0.946751 -0.361647 -0.397394 16 1 0 0.133211 1.028664 -0.397082 17 1 0 0.805407 -0.602965 -0.410089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507173 0.000000 3 C 2.521808 1.342685 0.000000 4 C 3.915488 2.521390 1.467610 0.000000 5 C 4.610659 3.105847 2.520184 1.341416 0.000000 6 C 6.113463 4.609610 3.914651 2.521297 1.506481 7 O 6.752330 5.265488 4.878292 3.653649 2.367298 8 H 7.694315 6.199257 5.728410 4.418913 3.210204 9 H 6.571070 5.105447 4.265015 2.860475 2.153289 10 H 6.530394 5.055971 4.251808 2.841102 2.155991 11 H 4.359907 2.899993 2.810316 2.121552 1.088573 12 H 4.679988 3.424347 2.163743 1.091785 2.087894 13 H 2.714869 2.086815 1.091162 2.165014 3.423640 14 H 2.218218 1.089571 2.101622 2.776197 2.860867 15 H 1.094086 2.162848 3.384159 4.665145 5.138205 16 H 1.098929 2.167832 3.024289 4.387960 5.136015 17 H 1.095678 2.168245 2.755487 4.200677 5.077980 6 7 8 9 10 6 C 0.000000 7 O 1.424493 0.000000 8 H 1.952505 0.968611 0.000000 9 H 1.104103 2.090450 2.323497 0.000000 10 H 1.103882 2.090803 2.330071 1.771733 0.000000 11 H 2.191043 2.414635 3.375260 2.915605 2.942372 12 H 2.718253 4.070022 4.665276 2.798489 2.763549 13 H 4.681276 5.785746 6.578613 4.881745 4.906580 14 H 4.318436 4.694796 5.658010 4.945928 4.854613 15 H 6.636575 7.085209 8.048616 7.119615 7.157298 16 H 6.604120 7.269604 8.197399 7.156028 6.864837 17 H 6.549174 7.318376 8.233622 6.847858 6.982595 11 12 13 14 15 11 H 0.000000 12 H 3.071367 0.000000 13 H 3.859850 2.383467 0.000000 14 H 2.297573 3.827840 3.057073 0.000000 15 H 4.674017 5.535723 3.721867 2.429507 0.000000 16 H 4.937644 5.066256 3.089413 2.814982 1.760478 17 H 4.977087 4.799830 2.568014 3.060672 1.768744 16 17 16 H 0.000000 17 H 1.764718 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 -3.561574 -0.548370 -0.002837 2 6 0 -2.060619 -0.415151 0.028133 3 6 0 -1.402038 0.753718 -0.024963 4 6 0 0.049790 0.964495 0.015603 5 6 0 1.012408 0.031395 -0.030077 6 6 0 2.488966 0.326253 0.018073 7 8 0 3.180586 -0.918733 -0.011121 8 1 0 4.130569 -0.730791 0.009365 9 1 0 2.779501 0.958269 -0.839358 10 1 0 2.738560 0.894806 0.930764 11 1 0 0.770583 -1.026607 -0.114605 12 1 0 0.356146 2.010191 0.083871 13 1 0 -1.994691 1.666279 -0.106392 14 1 0 -1.493376 -1.340988 0.118840 15 1 0 -3.869294 -1.539932 -0.347999 16 1 0 -4.001029 -0.408972 0.994706 17 1 0 -4.023261 0.193565 -0.663812 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9964171 0.8938119 0.8215711 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 270.9096884988 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= 1.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.003886 0.000048 -0.000022 Ang= -0.45 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) = -309.821787931 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000501524 -0.000420837 0.000441475 2 6 0.000011551 0.000357041 -0.000748205 3 6 0.000208234 -0.001408308 0.000016802 4 6 -0.000050862 0.000287438 0.000127719 5 6 0.000023603 0.000053519 -0.000000626 6 6 0.000013059 -0.000025071 -0.000000159 7 8 -0.000013263 0.000032325 0.000006498 8 1 0.000000907 0.000014726 -0.000002389 9 1 -0.000048115 -0.000039873 0.000092133 10 1 0.000040038 -0.000038377 -0.000079680 11 1 0.000004023 -0.000231004 -0.000052056 12 1 0.000012411 0.000089542 -0.000019406 13 1 0.000052386 -0.000118403 -0.000015384 14 1 -0.000190099 0.001224041 -0.000018206 15 1 -0.000586853 -0.000822782 -0.000021705 16 1 -0.000887817 0.000640846 0.000101052 17 1 0.000909271 0.000405178 0.000172136 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408308 RMS 0.000404264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856575 RMS 0.000299890 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-03 DEPred=-1.91D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 5.0454D-01 6.4475D-01 Trust test= 1.04D+00 RLast= 2.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00557 0.00679 0.01182 0.01368 0.01538 Eigenvalues --- 0.01621 0.02021 0.02048 0.02819 0.02858 Eigenvalues --- 0.06517 0.06992 0.07065 0.07439 0.11216 Eigenvalues --- 0.13817 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16192 0.21963 Eigenvalues --- 0.21988 0.22000 0.22000 0.22007 0.30744 Eigenvalues --- 0.31096 0.31234 0.31697 0.33221 0.33254 Eigenvalues --- 0.33513 0.34059 0.34560 0.34711 0.34897 Eigenvalues --- 0.35955 0.41794 0.53657 0.56186 0.56829 RFO step: Lambda=-5.28571250D-04 EMin= 5.57492452D-03 Quartic linear search produced a step of 0.06524. Iteration 1 RMS(Cart)= 0.04230379 RMS(Int)= 0.00175052 Iteration 2 RMS(Cart)= 0.00181822 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84815 -0.00069 -0.00036 -0.00254 -0.00290 2.84525 R2 2.06752 0.00080 -0.00362 0.00066 -0.00296 2.06456 R3 2.07668 0.00045 -0.00320 -0.00028 -0.00349 2.07319 R4 2.07053 0.00038 -0.00415 -0.00104 -0.00519 2.06534 R5 2.53731 0.00027 -0.00027 0.00035 0.00009 2.53739 R6 2.05899 0.00020 -0.00094 0.00010 -0.00085 2.05814 R7 2.77338 0.00007 -0.00008 0.00016 0.00008 2.77346 R8 2.06200 0.00006 -0.00065 -0.00019 -0.00084 2.06116 R9 2.53491 -0.00002 -0.00003 -0.00005 -0.00009 2.53482 R10 2.06318 0.00001 -0.00005 0.00001 -0.00003 2.06314 R11 2.84684 0.00001 -0.00001 0.00004 0.00003 2.84687 R12 2.05710 0.00004 -0.00012 0.00005 -0.00007 2.05703 R13 2.69190 0.00001 0.00000 0.00003 0.00003 2.69193 R14 2.08645 0.00003 0.00003 0.00011 0.00013 2.08658 R15 2.08603 -0.00004 -0.00004 -0.00014 -0.00018 2.08586 R16 1.83041 -0.00000 -0.00000 -0.00001 -0.00001 1.83040 A1 1.94624 -0.00029 0.00047 -0.00177 -0.00131 1.94493 A2 1.94806 -0.00031 0.00090 -0.00204 -0.00115 1.94691 A3 1.95215 -0.00027 0.00074 -0.00081 -0.00007 1.95208 A4 1.86384 0.00015 -0.00073 -0.00050 -0.00123 1.86260 A5 1.88059 0.00044 -0.00071 0.00336 0.00266 1.88325 A6 1.86837 0.00035 -0.00082 0.00209 0.00127 1.86964 A7 2.17075 0.00011 0.00025 0.00068 0.00093 2.17168 A8 2.03205 -0.00019 -0.00012 -0.00122 -0.00134 2.03070 A9 2.08020 0.00008 -0.00010 0.00054 0.00044 2.08065 A10 2.22579 -0.00017 0.00013 -0.00073 -0.00061 2.22518 A11 2.05398 0.00010 -0.00020 0.00037 0.00017 2.05415 A12 2.00342 0.00007 0.00007 0.00035 0.00042 2.00383 A13 2.22566 -0.00013 -0.00004 -0.00064 -0.00068 2.22498 A14 2.00079 0.00004 0.00002 0.00014 0.00016 2.00095 A15 2.05670 0.00009 0.00003 0.00049 0.00052 2.05723 A16 2.17259 0.00006 0.00003 0.00032 0.00035 2.17294 A17 2.11683 -0.00008 -0.00004 -0.00048 -0.00052 2.11631 A18 1.99374 0.00001 0.00002 0.00014 0.00015 1.99389 A19 1.87985 -0.00000 0.00000 -0.00002 -0.00002 1.87983 A20 1.92318 0.00012 0.00021 0.00120 0.00141 1.92459 A21 1.92714 -0.00010 -0.00024 -0.00106 -0.00130 1.92584 A22 1.93544 -0.00004 -0.00012 -0.00016 -0.00028 1.93516 A23 1.93618 0.00003 0.00013 0.00004 0.00017 1.93636 A24 1.86268 -0.00000 0.00001 0.00002 0.00002 1.86271 A25 1.88196 -0.00000 0.00000 -0.00003 -0.00002 1.88194 D1 2.74213 -0.00064 -0.00549 -0.11238 -0.11787 2.62426 D2 -0.42030 -0.00063 -0.00408 -0.11212 -0.11620 -0.53650 D3 -1.45799 -0.00086 -0.00549 -0.11560 -0.12109 -1.57908 D4 1.66276 -0.00085 -0.00408 -0.11533 -0.11941 1.54335 D5 0.63488 -0.00081 -0.00542 -0.11489 -0.12031 0.51457 D6 -2.52756 -0.00080 -0.00401 -0.11463 -0.11864 -2.64619 D7 3.12828 -0.00007 -0.00016 -0.00325 -0.00341 3.12487 D8 -0.01161 0.00003 0.00039 0.00154 0.00193 -0.00968 D9 0.00807 -0.00007 -0.00161 -0.00350 -0.00511 0.00296 D10 -3.13182 0.00002 -0.00106 0.00129 0.00023 -3.13159 D11 0.13541 0.00023 0.00060 0.01786 0.01846 0.15387 D12 -3.01424 0.00021 0.00151 0.01695 0.01846 -2.99579 D13 -3.00785 0.00014 0.00006 0.01319 0.01325 -2.99460 D14 0.12568 0.00012 0.00097 0.01228 0.01325 0.13894 D15 -3.14043 0.00004 0.00135 0.00122 0.00257 -3.13786 D16 0.00919 0.00008 0.00103 0.00349 0.00452 0.01371 D17 0.00945 0.00007 0.00041 0.00215 0.00257 0.01202 D18 -3.12411 0.00010 0.00009 0.00443 0.00452 -3.11959 D19 3.11000 -0.00006 -0.00056 -0.00802 -0.00858 3.10142 D20 -1.05990 -0.00004 -0.00058 -0.00752 -0.00810 -1.06800 D21 0.99343 -0.00003 -0.00059 -0.00741 -0.00800 0.98544 D22 -0.03912 -0.00009 -0.00026 -0.01015 -0.01041 -0.04953 D23 2.07416 -0.00008 -0.00028 -0.00965 -0.00993 2.06423 D24 -2.15569 -0.00007 -0.00029 -0.00954 -0.00983 -2.16551 D25 3.13030 0.00008 0.00017 0.00149 0.00166 3.13196 D26 1.02470 -0.00003 -0.00002 0.00014 0.00012 1.02482 D27 -1.04198 -0.00002 -0.00004 0.00019 0.00016 -1.04182 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000300 0.000300 YES Maximum Displacement 0.185862 0.001800 NO RMS Displacement 0.042272 0.001200 NO Predicted change in Energy=-3.153174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000573 0.022561 0.004587 2 6 0 0.005884 0.015337 1.510196 3 6 0 1.115556 -0.037780 2.264340 4 6 0 1.201209 -0.028868 3.729462 5 6 0 0.191499 -0.129459 4.606752 6 6 0 0.356670 -0.107945 6.104012 7 8 0 -0.942050 -0.184230 6.684297 8 1 0 -0.837344 -0.179389 7.647216 9 1 0 0.984485 -0.955046 6.431834 10 1 0 0.876321 0.813336 6.419528 11 1 0 -0.837896 -0.245136 4.272277 12 1 0 2.214242 0.064329 4.125738 13 1 0 2.076090 -0.087739 1.750003 14 1 0 -0.966000 0.075293 1.998086 15 1 0 -0.907738 -0.438473 -0.393026 16 1 0 0.034857 1.044204 -0.393642 17 1 0 0.857560 -0.513698 -0.408364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505640 0.000000 3 C 2.521084 1.342731 0.000000 4 C 3.914284 2.521091 1.467651 0.000000 5 C 4.608679 3.105492 2.519758 1.341369 0.000000 6 C 6.111272 4.608839 3.914578 2.521505 1.506497 7 O 6.748901 5.264003 4.877624 3.653594 2.367303 8 H 7.690952 6.197738 5.727933 4.418953 3.210207 9 H 6.575374 5.110951 4.269258 2.864888 2.154378 10 H 6.522709 5.049357 4.248202 2.837484 2.154994 11 H 4.357287 2.899811 2.809053 2.121171 1.088534 12 H 4.678785 3.423493 2.163871 1.091767 2.088162 13 H 2.714990 2.086597 1.090718 2.164981 3.422637 14 H 2.215596 1.089123 2.101559 2.775844 2.861270 15 H 1.092518 2.159375 3.363906 4.648693 5.128508 16 H 1.097085 2.164256 3.066507 4.417222 5.138673 17 H 1.092930 2.164741 2.726978 4.180283 5.073724 6 7 8 9 10 6 C 0.000000 7 O 1.424508 0.000000 8 H 1.952498 0.968606 0.000000 9 H 1.104173 2.090318 2.323329 0.000000 10 H 1.103787 2.090864 2.330100 1.771729 0.000000 11 H 2.191133 2.415036 3.375579 2.913542 2.944416 12 H 2.719159 4.070649 4.666088 2.805264 2.759079 13 H 4.681262 5.784958 6.578268 4.885014 4.904676 14 H 4.317599 4.693453 5.656331 4.952182 4.846443 15 H 6.627178 7.081971 8.044723 7.101131 7.152677 16 H 6.606854 7.249870 8.180055 7.175368 6.868817 17 H 6.544202 7.324821 8.238740 6.855597 6.955681 11 12 13 14 15 11 H 0.000000 12 H 3.071284 0.000000 13 H 3.857195 2.384602 0.000000 14 H 2.300224 3.826351 3.056540 0.000000 15 H 4.669830 5.515323 3.690368 2.446378 0.000000 16 H 4.918830 5.112207 3.169092 2.767826 1.756933 17 H 4.985489 4.767891 2.514917 3.076245 1.766966 16 17 16 H 0.000000 17 H 1.761850 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 -3.559679 -0.549413 -0.001519 2 6 0 -2.060466 -0.414232 0.030692 3 6 0 -1.402185 0.754563 -0.028556 4 6 0 0.049517 0.965506 0.016861 5 6 0 1.011950 0.032716 -0.036957 6 6 0 2.488546 0.325884 0.020037 7 8 0 3.179050 -0.919705 -0.010529 8 1 0 4.129061 -0.732865 0.017171 9 1 0 2.785563 0.961453 -0.832625 10 1 0 2.732648 0.889956 0.936870 11 1 0 0.769586 -1.023745 -0.137246 12 1 0 0.355458 2.010486 0.096692 13 1 0 -1.994699 1.666268 -0.114502 14 1 0 -1.493610 -1.339295 0.126199 15 1 0 -3.865582 -1.496810 -0.451473 16 1 0 -3.988122 -0.526667 1.008192 17 1 0 -4.028801 0.258712 -0.568399 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9829389 0.8945103 0.8220882 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 270.9772458869 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= 1.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.004949 -0.000014 -0.000027 Ang= -0.57 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) = -309.822361399 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 0.000391660 -0.000222202 0.002021933 2 6 0.000614891 0.000073074 -0.000889899 3 6 -0.000041003 -0.001200621 0.000126100 4 6 -0.000098680 0.000230188 0.000135827 5 6 0.000076130 -0.000176730 0.000015377 6 6 0.000007376 0.000085159 0.000001010 7 8 -0.000021069 0.000047221 -0.000004505 8 1 0.000002190 0.000004065 0.000003144 9 1 -0.000072190 -0.000054053 -0.000019692 10 1 0.000075268 -0.000043680 0.000016699 11 1 -0.000040617 -0.000172925 -0.000046173 12 1 0.000019476 0.000163597 -0.000000784 13 1 0.000225989 -0.000177895 -0.000170334 14 1 -0.000540907 0.001455794 0.000121166 15 1 -0.001661929 -0.001482742 -0.000666384 16 1 -0.001070160 0.001862199 -0.000320704 17 1 0.002133574 -0.000390449 -0.000322780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002133574 RMS 0.000694498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248152 RMS 0.000521160 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.73D-04 DEPred=-3.15D-04 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 8.4853D-01 8.8275D-01 Trust test= 1.82D+00 RLast= 2.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- -0.60460 0.00004 0.00684 0.01175 0.01369 Eigenvalues --- 0.01561 0.01623 0.02048 0.02120 0.02837 Eigenvalues --- 0.03078 0.06607 0.07009 0.07078 0.07439 Eigenvalues --- 0.11218 0.13972 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16442 Eigenvalues --- 0.21963 0.21977 0.22000 0.22001 0.22022 Eigenvalues --- 0.30804 0.31134 0.31212 0.31697 0.33222 Eigenvalues --- 0.33255 0.33907 0.34068 0.34563 0.34866 Eigenvalues --- 0.35945 0.41794 0.53656 0.56158 0.56829 Eigenvalue 2 is 4.30D-05 Eigenvector: D3 D5 D4 D1 D6 1 -0.41316 -0.41161 -0.40301 -0.40250 -0.40146 D2 D12 D11 D14 D13 1 -0.39236 0.06542 0.06469 0.04011 0.03938 Use linear search instead of GDIIS. RFO step: Lambda=-6.04625491D-01 EMin=-6.04603801D-01 I= 1 Eig= -6.05D-01 Dot1= 2.17D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.17D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.16D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05961391 RMS(Int)= 0.02712498 Iteration 2 RMS(Cart)= 0.02659521 RMS(Int)= 0.00019314 Iteration 3 RMS(Cart)= 0.00010179 RMS(Int)= 0.00018437 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84525 -0.00071 0.00000 -0.00216 -0.00216 2.84308 R2 2.06456 0.00225 0.00000 0.31979 0.31979 2.38435 R3 2.07319 0.00182 0.00000 0.30483 0.30483 2.37802 R4 2.06534 0.00199 0.00000 0.36042 0.36042 2.42576 R5 2.53739 0.00019 0.00000 -0.01624 -0.01624 2.52116 R6 2.05814 0.00062 0.00000 0.08878 0.08878 2.14693 R7 2.77346 0.00010 0.00000 0.00521 0.00521 2.77867 R8 2.06116 0.00029 0.00000 0.04929 0.04929 2.11045 R9 2.53482 -0.00002 0.00000 -0.00003 -0.00003 2.53479 R10 2.06314 0.00003 0.00000 0.00402 0.00402 2.06716 R11 2.84687 -0.00000 0.00000 -0.00444 -0.00444 2.84243 R12 2.05703 0.00007 0.00000 0.00681 0.00681 2.06384 R13 2.69193 0.00001 0.00000 0.00088 0.00088 2.69281 R14 2.08658 -0.00001 0.00000 -0.00794 -0.00794 2.07865 R15 2.08586 0.00000 0.00000 0.00931 0.00931 2.09517 R16 1.83040 0.00000 0.00000 0.00105 0.00105 1.83145 A1 1.94493 -0.00008 0.00000 0.05953 0.06003 2.00497 A2 1.94691 -0.00041 0.00000 -0.02352 -0.02349 1.92342 A3 1.95208 -0.00045 0.00000 -0.04505 -0.04484 1.90724 A4 1.86260 0.00007 0.00000 -0.02425 -0.02392 1.83868 A5 1.88325 0.00040 0.00000 -0.01482 -0.01418 1.86907 A6 1.86964 0.00054 0.00000 0.04879 0.04849 1.91813 A7 2.17168 0.00015 0.00000 0.01024 0.01020 2.18188 A8 2.03070 -0.00026 0.00000 -0.01885 -0.01889 2.01182 A9 2.08065 0.00011 0.00000 0.00835 0.00831 2.08895 A10 2.22518 -0.00016 0.00000 0.00442 0.00428 2.22947 A11 2.05415 0.00004 0.00000 -0.01786 -0.01800 2.03615 A12 2.00383 0.00012 0.00000 0.01362 0.01348 2.01731 A13 2.22498 -0.00010 0.00000 0.00818 0.00817 2.23315 A14 2.00095 0.00004 0.00000 -0.00037 -0.00038 2.00057 A15 2.05723 0.00006 0.00000 -0.00783 -0.00784 2.04939 A16 2.17294 0.00004 0.00000 -0.00661 -0.00662 2.16633 A17 2.11631 -0.00005 0.00000 0.00832 0.00832 2.12462 A18 1.99389 0.00001 0.00000 -0.00167 -0.00167 1.99222 A19 1.87983 -0.00001 0.00000 -0.00191 -0.00212 1.87771 A20 1.92459 -0.00004 0.00000 -0.04519 -0.04504 1.87955 A21 1.92584 0.00004 0.00000 0.04100 0.04114 1.96698 A22 1.93516 0.00001 0.00000 0.01352 0.01323 1.94838 A23 1.93636 -0.00000 0.00000 -0.00815 -0.00837 1.92799 A24 1.86271 0.00000 0.00000 0.00068 0.00109 1.86380 A25 1.88194 -0.00000 0.00000 0.00015 0.00015 1.88208 D1 2.62426 -0.00065 0.00000 -0.00240 -0.00256 2.62170 D2 -0.53650 -0.00070 0.00000 -0.01866 -0.01874 -0.55523 D3 -1.57908 -0.00089 0.00000 -0.00892 -0.00921 -1.58829 D4 1.54335 -0.00094 0.00000 -0.02518 -0.02538 1.51796 D5 0.51457 -0.00080 0.00000 0.00624 0.00657 0.52113 D6 -2.64619 -0.00084 0.00000 -0.01002 -0.00961 -2.65580 D7 3.12487 0.00002 0.00000 0.02994 0.02975 -3.12856 D8 -0.00968 0.00002 0.00000 -0.00267 -0.00261 -0.01229 D9 0.00296 0.00007 0.00000 0.04692 0.04686 0.04982 D10 -3.13159 0.00007 0.00000 0.01431 0.01450 -3.11709 D11 0.15387 0.00022 0.00000 -0.00764 -0.00776 0.14611 D12 -2.99579 0.00018 0.00000 -0.01247 -0.01260 -3.00839 D13 -2.99460 0.00022 0.00000 0.02407 0.02420 -2.97040 D14 0.13894 0.00018 0.00000 0.01923 0.01936 0.15829 D15 -3.13786 -0.00002 0.00000 -0.02243 -0.02242 3.12290 D16 0.01371 0.00000 0.00000 -0.02627 -0.02627 -0.01256 D17 0.01202 0.00001 0.00000 -0.01749 -0.01749 -0.00547 D18 -3.11959 0.00004 0.00000 -0.02133 -0.02134 -3.14093 D19 3.10142 -0.00006 0.00000 0.00136 0.00132 3.10273 D20 -1.06800 -0.00007 0.00000 -0.01024 -0.00992 -1.07792 D21 0.98544 -0.00007 0.00000 -0.01201 -0.01227 0.97316 D22 -0.04953 -0.00008 0.00000 0.00500 0.00496 -0.04458 D23 2.06423 -0.00010 0.00000 -0.00659 -0.00628 2.05795 D24 -2.16551 -0.00009 0.00000 -0.00836 -0.00863 -2.17415 D25 3.13196 -0.00003 0.00000 -0.03312 -0.03314 3.09881 D26 1.02482 0.00002 0.00000 0.01540 0.01548 1.04029 D27 -1.04182 0.00001 0.00000 0.01110 0.01105 -1.03078 Item Value Threshold Converged? Maximum Force 0.002248 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.298842 0.001800 NO RMS Displacement 0.081531 0.001200 NO Predicted change in Energy=-1.110012D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000728 0.001666 0.011201 2 6 0 0.009821 0.030110 1.515390 3 6 0 1.106495 -0.010088 2.274086 4 6 0 1.185945 -0.000951 3.742317 5 6 0 0.180001 -0.104774 4.623524 6 6 0 0.363111 -0.108265 6.116481 7 8 0 -0.930875 -0.181489 6.708750 8 1 0 -0.815378 -0.223375 7.670091 9 1 0 0.977871 -0.982776 6.375790 10 1 0 0.907139 0.785613 6.482907 11 1 0 -0.858859 -0.201019 4.300617 12 1 0 2.199458 0.091534 4.143364 13 1 0 2.083969 -0.081536 1.738656 14 1 0 -1.010417 0.126898 2.005775 15 1 0 -1.025000 -0.526515 -0.502500 16 1 0 0.034521 1.173577 -0.445898 17 1 0 1.015700 -0.661312 -0.407255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504495 0.000000 3 C 2.519272 1.334139 0.000000 4 C 3.915282 2.518618 1.470407 0.000000 5 C 4.617090 3.115711 2.527294 1.341354 0.000000 6 C 6.117100 4.616709 3.914876 2.515000 1.504148 7 O 6.764310 5.282108 4.883288 3.648732 2.363916 8 H 7.705381 6.214946 5.732012 4.413862 3.207244 9 H 6.514198 5.058314 4.217421 2.818236 2.116109 10 H 6.581928 5.104134 4.288013 2.864830 2.186052 11 H 4.379105 2.926690 2.829470 2.129073 1.092137 12 H 4.682271 3.421188 2.167739 1.093892 2.085017 13 H 2.708687 2.089115 1.116802 2.197179 3.456602 14 H 2.239080 1.136104 2.138241 2.802844 2.885027 15 H 1.261743 2.335073 3.538276 4.814870 5.282615 16 H 1.258395 2.270414 3.154125 4.499605 5.230143 17 H 1.283655 2.277371 2.760783 4.205236 5.129997 6 7 8 9 10 6 C 0.000000 7 O 1.424972 0.000000 8 H 1.953405 0.969160 0.000000 9 H 1.099973 2.096720 2.338300 0.000000 10 H 1.108716 2.089160 2.322612 1.773042 0.000000 11 H 2.190703 2.409289 3.369829 2.879421 2.975665 12 H 2.702828 4.056444 4.650399 2.762272 2.761394 13 H 4.703979 5.813872 6.603655 4.851669 4.964352 14 H 4.340483 4.713746 5.678487 4.927646 4.914839 15 H 6.775891 7.220113 8.180898 7.178477 7.365511 16 H 6.694469 7.345556 8.279076 7.216314 6.994306 17 H 6.579579 7.393031 8.293863 6.790763 7.041286 11 12 13 14 15 11 H 0.000000 12 H 3.076300 0.000000 13 H 3.903608 2.413692 0.000000 14 H 2.323101 3.856661 3.112880 0.000000 15 H 4.816999 5.688863 3.858300 2.592027 0.000000 16 H 5.021658 5.188361 3.247741 2.863238 2.004021 17 H 5.088212 4.761952 2.466226 3.247944 2.047364 16 17 16 H 0.000000 17 H 2.081111 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 -3.562458 -0.542921 -0.020584 2 6 0 -2.065664 -0.405320 0.044065 3 6 0 -1.399989 0.749513 -0.012180 4 6 0 0.055773 0.952157 0.030133 5 6 0 1.020050 0.021119 -0.020528 6 6 0 2.492162 0.328717 0.006506 7 8 0 3.191737 -0.912579 -0.011538 8 1 0 4.140921 -0.718074 -0.033660 9 1 0 2.722837 0.937155 -0.880361 10 1 0 2.787945 0.927567 0.891459 11 1 0 0.787352 -1.043554 -0.091847 12 1 0 0.368520 1.998031 0.100393 13 1 0 -2.012737 1.676077 -0.127350 14 1 0 -1.494912 -1.377517 0.184806 15 1 0 -3.974835 -1.621748 -0.528593 16 1 0 -4.052206 -0.511804 1.138181 17 1 0 -4.046036 0.414910 -0.725199 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9163226 0.8876143 0.8172199 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 236 primitive gaussians, 125 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 268.8730084104 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= 1.87D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000725 -0.000300 0.000397 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) = -309.780213865 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0115 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 0.007128636 -0.004838488 -0.060756096 2 6 -0.037526942 0.002158076 -0.001043341 3 6 0.019324308 -0.004721530 -0.001695399 4 6 0.002490445 0.001704095 -0.001535768 5 6 -0.002632996 0.004578869 -0.002619278 6 6 -0.000453028 0.000455872 0.001186491 7 8 0.000780705 -0.000767188 0.000672542 8 1 -0.000091179 0.000028080 -0.000458908 9 1 0.000732131 -0.001803693 0.004528271 10 1 -0.001013339 -0.001868695 -0.004105746 11 1 0.002537261 -0.000672657 0.000108609 12 1 -0.001068736 -0.000381450 -0.001074177 13 1 -0.012796361 0.000598546 0.009057576 14 1 0.023990054 -0.001514667 -0.010448878 15 1 0.056048778 0.027736147 0.030493783 16 1 0.000032393 -0.062444448 0.019363488 17 1 -0.057482129 0.041753132 0.018326827 ------------------------------------------------------------------- Cartesian Forces: Max 0.062444448 RMS 0.020347227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073054383 RMS 0.015273860 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00679 0.01173 0.01368 0.01570 Eigenvalues --- 0.01625 0.02022 0.02053 0.02834 0.02908 Eigenvalues --- 0.06476 0.06825 0.07272 0.07502 0.11182 Eigenvalues --- 0.13791 0.15616 0.15982 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16210 0.21663 Eigenvalues --- 0.21958 0.21982 0.22000 0.22002 0.22187 Eigenvalues --- 0.30829 0.31132 0.31444 0.31702 0.33227 Eigenvalues --- 0.33260 0.34039 0.34247 0.34565 0.34870 Eigenvalues --- 0.35964 0.41794 0.53657 0.56236 0.56829 RFO could not converge Lambda in 999 iterations. Quartic linear search produced a step of -0.98127. Iteration 1 RMS(Cart)= 0.06010012 RMS(Int)= 0.02671782 Iteration 2 RMS(Cart)= 0.02650105 RMS(Int)= 0.00007532 Iteration 3 RMS(Cart)= 0.00012139 RMS(Int)= 0.00000339 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84308 -0.00751 0.00212 0.00000 0.00212 2.84521 R2 2.38435 -0.06953 -0.31380 0.00000 -0.31380 2.07055 R3 2.37802 -0.06519 -0.29912 0.00000 -0.29912 2.07890 R4 2.42576 -0.07305 -0.35367 0.00000 -0.35367 2.07209 R5 2.52116 0.00882 0.01593 0.00000 0.01593 2.53709 R6 2.14693 -0.02618 -0.08712 0.00000 -0.08712 2.05981 R7 2.77867 -0.00322 -0.00511 0.00000 -0.00511 2.77356 R8 2.11045 -0.01558 -0.04837 0.00000 -0.04837 2.06208 R9 2.53479 -0.00034 0.00003 0.00000 0.00003 2.53482 R10 2.06716 -0.00142 -0.00394 0.00000 -0.00394 2.06322 R11 2.84243 0.00181 0.00436 0.00000 0.00436 2.84678 R12 2.06384 -0.00239 -0.00668 0.00000 -0.00668 2.05716 R13 2.69281 -0.00050 -0.00086 0.00000 -0.00086 2.69195 R14 2.07865 0.00291 0.00779 0.00000 0.00779 2.08644 R15 2.09517 -0.00336 -0.00914 0.00000 -0.00914 2.08603 R16 1.83145 -0.00047 -0.00103 0.00000 -0.00103 1.83042 A1 2.00497 -0.00656 -0.05891 0.00000 -0.05892 1.94605 A2 1.92342 0.00656 0.02305 0.00000 0.02305 1.94647 A3 1.90724 0.00892 0.04400 0.00000 0.04399 1.95123 A4 1.83868 -0.00042 0.02347 0.00000 0.02347 1.86215 A5 1.86907 -0.00127 0.01391 0.00000 0.01390 1.88297 A6 1.91813 -0.00824 -0.04758 0.00000 -0.04758 1.87055 A7 2.18188 -0.00106 -0.01001 0.00000 -0.01001 2.17187 A8 2.01182 0.00153 0.01853 0.00000 0.01853 2.03035 A9 2.08895 -0.00047 -0.00815 0.00000 -0.00815 2.08080 A10 2.22947 -0.00037 -0.00420 0.00000 -0.00420 2.22527 A11 2.03615 0.00209 0.01766 0.00000 0.01766 2.05382 A12 2.01731 -0.00170 -0.01323 0.00000 -0.01323 2.00409 A13 2.23315 -0.00207 -0.00802 0.00000 -0.00802 2.22513 A14 2.00057 0.00042 0.00037 0.00000 0.00037 2.00094 A15 2.04939 0.00164 0.00769 0.00000 0.00769 2.05708 A16 2.16633 0.00101 0.00649 0.00000 0.00649 2.17282 A17 2.12462 -0.00114 -0.00816 0.00000 -0.00816 2.11646 A18 1.99222 0.00013 0.00164 0.00000 0.00164 1.99386 A19 1.87771 0.00066 0.00208 0.00000 0.00209 1.87979 A20 1.87955 0.00496 0.04420 0.00000 0.04419 1.92374 A21 1.96698 -0.00466 -0.04037 0.00000 -0.04037 1.92661 A22 1.94838 -0.00269 -0.01298 0.00000 -0.01297 1.93541 A23 1.92799 0.00184 0.00821 0.00000 0.00822 1.93620 A24 1.86380 -0.00016 -0.00107 0.00000 -0.00108 1.86272 A25 1.88208 0.00006 -0.00014 0.00000 -0.00014 1.88194 D1 2.62170 -0.00082 0.00252 0.00000 0.00252 2.62422 D2 -0.55523 -0.00085 0.01839 0.00000 0.01839 -0.53685 D3 -1.58829 -0.00098 0.00904 0.00000 0.00905 -1.57925 D4 1.51796 -0.00102 0.02491 0.00000 0.02491 1.54287 D5 0.52113 -0.00136 -0.00644 0.00000 -0.00645 0.51468 D6 -2.65580 -0.00140 0.00943 0.00000 0.00942 -2.64638 D7 -3.12856 -0.00124 -0.02920 0.00000 -0.02919 3.12543 D8 -0.01229 -0.00054 0.00256 0.00000 0.00256 -0.00973 D9 0.04982 -0.00124 -0.04598 0.00000 -0.04598 0.00383 D10 -3.11709 -0.00054 -0.01423 0.00000 -0.01423 -3.13132 D11 0.14611 0.00057 0.00761 0.00000 0.00761 0.15373 D12 -3.00839 0.00052 0.01236 0.00000 0.01237 -2.99602 D13 -2.97040 -0.00016 -0.02375 0.00000 -0.02375 -2.99414 D14 0.15829 -0.00022 -0.01899 0.00000 -0.01899 0.13930 D15 3.12290 0.00023 0.02200 0.00000 0.02200 -3.13828 D16 -0.01256 0.00047 0.02578 0.00000 0.02578 0.01322 D17 -0.00547 0.00029 0.01716 0.00000 0.01716 0.01169 D18 -3.14093 0.00053 0.02094 0.00000 0.02094 -3.11999 D19 3.10273 -0.00003 -0.00129 0.00000 -0.00129 3.10144 D20 -1.07792 -0.00010 0.00974 0.00000 0.00973 -1.06819 D21 0.97316 0.00017 0.01204 0.00000 0.01205 0.98521 D22 -0.04458 -0.00025 -0.00486 0.00000 -0.00486 -0.04944 D23 2.05795 -0.00033 0.00616 0.00000 0.00616 2.06411 D24 -2.17415 -0.00005 0.00847 0.00000 0.00848 -2.16567 D25 3.09881 0.00304 0.03252 0.00000 0.03252 3.13134 D26 1.04029 -0.00187 -0.01519 0.00000 -0.01519 1.02510 D27 -1.03078 -0.00115 -0.01084 0.00000 -0.01084 -1.04162 Item Value Threshold Converged? Maximum Force 0.073054 0.000450 NO RMS Force 0.015274 0.000300 NO Maximum Displacement 0.292504 0.001800 NO RMS Displacement 0.080011 0.001200 NO Predicted change in Energy=-6.239444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000183 0.021965 0.004658 2 6 0 0.006175 0.015519 1.510249 3 6 0 1.115510 -0.037402 2.264615 4 6 0 1.200878 -0.028394 3.729805 5 6 0 0.191127 -0.128900 4.607058 6 6 0 0.356464 -0.107768 6.104261 7 8 0 -0.942240 -0.183842 6.684630 8 1 0 -0.837429 -0.179819 7.647551 9 1 0 0.983950 -0.955454 6.430933 10 1 0 0.876616 0.813011 6.420739 11 1 0 -0.838419 -0.244145 4.272682 12 1 0 2.213882 0.064728 4.126282 13 1 0 2.076423 -0.087873 1.749999 14 1 0 -0.966668 0.076265 1.998096 15 1 0 -0.909625 -0.440277 -0.395067 16 1 0 0.035397 1.046390 -0.394743 17 1 0 0.860914 -0.516707 -0.408453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505619 0.000000 3 C 2.521052 1.342570 0.000000 4 C 3.914308 2.521046 1.467703 0.000000 5 C 4.608845 3.105687 2.519900 1.341369 0.000000 6 C 6.111398 4.608997 3.914586 2.521384 1.506453 7 O 6.749211 5.264356 4.877736 3.653506 2.367243 8 H 7.691262 6.198088 5.728023 4.418863 3.210158 9 H 6.574259 5.109987 4.268294 2.864016 2.153667 10 H 6.523850 5.050403 4.248957 2.837998 2.155581 11 H 4.357693 2.900310 2.809433 2.121319 1.088602 12 H 4.678856 3.423451 2.163944 1.091807 2.088103 13 H 2.714880 2.086648 1.091206 2.165583 3.423275 14 H 2.216041 1.090003 2.102241 2.776333 2.861689 15 H 1.095688 2.162561 3.367104 4.651714 5.131264 16 H 1.100107 2.166229 3.068132 4.418756 5.140387 17 H 1.096502 2.166855 2.727608 4.180814 5.074876 6 7 8 9 10 6 C 0.000000 7 O 1.424516 0.000000 8 H 1.952515 0.968617 0.000000 9 H 1.104094 2.090443 2.323615 0.000000 10 H 1.103879 2.090835 2.329964 1.771748 0.000000 11 H 2.191125 2.414934 3.375481 2.912909 2.945008 12 H 2.718852 4.070385 4.665794 2.804447 2.759119 13 H 4.681693 5.785509 6.578762 4.884397 4.905807 14 H 4.318002 4.693810 5.656732 4.951707 4.847707 15 H 6.629842 7.084414 8.047158 7.102486 7.156577 16 H 6.608496 7.251673 8.181925 7.176140 6.871165 17 H 6.545010 7.326253 8.239967 6.854549 6.957461 11 12 13 14 15 11 H 0.000000 12 H 3.071380 0.000000 13 H 3.858064 2.385142 0.000000 14 H 2.300620 3.826905 3.057596 0.000000 15 H 4.672410 5.518507 3.693505 2.448938 0.000000 16 H 4.920762 5.113621 3.170530 2.769649 1.761603 17 H 4.987490 4.767852 2.514016 3.079472 1.772239 16 17 16 H 0.000000 17 H 1.767750 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 -3.559743 -0.549287 -0.001874 2 6 0 -2.060569 -0.414065 0.030951 3 6 0 -1.402144 0.754465 -0.028261 4 6 0 0.049635 0.965254 0.017093 5 6 0 1.012102 0.032494 -0.036651 6 6 0 2.488620 0.325941 0.019779 7 8 0 3.179297 -0.919569 -0.010531 8 1 0 4.129313 -0.732562 0.016236 9 1 0 2.784398 0.961016 -0.833579 10 1 0 2.733698 0.890686 0.936047 11 1 0 0.769913 -1.024129 -0.136381 12 1 0 0.355704 2.010252 0.096729 13 1 0 -1.995036 1.666457 -0.114758 14 1 0 -1.493612 -1.340016 0.127296 15 1 0 -3.867490 -1.499225 -0.452919 16 1 0 -3.989343 -0.526375 1.010625 17 1 0 -4.029331 0.261636 -0.571267 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9820359 0.8943773 0.8219934 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 270.9333160503 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= 1.88D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000006 0.000006 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000705 0.000295 -0.000391 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.822381253 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 0.000622700 -0.000430852 -0.000003724 2 6 -0.000172826 0.000104942 -0.000834005 3 6 0.000339009 -0.001262959 0.000074686 4 6 -0.000051098 0.000257707 0.000105373 5 6 0.000024679 -0.000089194 -0.000034536 6 6 0.000001488 0.000092507 0.000019241 7 8 -0.000005323 0.000032730 0.000008965 8 1 0.000000701 0.000004090 -0.000005647 9 1 -0.000059750 -0.000081618 0.000066555 10 1 0.000054981 -0.000082617 -0.000059194 11 1 0.000008345 -0.000181665 -0.000042705 12 1 -0.000001024 0.000153351 -0.000020407 13 1 -0.000038546 -0.000167664 0.000012824 14 1 -0.000015786 0.001409483 -0.000113581 15 1 0.000065505 -0.000619526 0.000139474 16 1 -0.001058453 0.000012710 0.000268910 17 1 0.000285397 0.000848573 0.000417771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409483 RMS 0.000391535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000937113 RMS 0.000290761 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -1.99D-05 DEPred=-6.24D-03 R= 3.18D-03 Trust test= 3.18D-03 RLast= 1.12D-02 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10709 0.00055 0.00700 0.01191 0.01370 Eigenvalues --- 0.01523 0.01640 0.02035 0.02310 0.02835 Eigenvalues --- 0.03036 0.06740 0.07058 0.07252 0.07439 Eigenvalues --- 0.11223 0.13938 0.15964 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.21571 Eigenvalues --- 0.21963 0.21980 0.21998 0.22001 0.30001 Eigenvalues --- 0.30893 0.31105 0.31679 0.33134 0.33242 Eigenvalues --- 0.33841 0.33965 0.34345 0.34563 0.34860 Eigenvalues --- 0.35942 0.41794 0.52100 0.53658 0.56826 RFO step: Lambda=-1.07087225D-01 EMin=-1.07087190D-01 I= 1 Eig= -1.07D-01 Dot1= 3.81D-05 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.81D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.24D-04. Quartic linear search produced a step of -0.02107. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.09346684 RMS(Int)= 0.01854145 Iteration 2 RMS(Cart)= 0.03043386 RMS(Int)= 0.00578257 Iteration 3 RMS(Cart)= 0.00158005 RMS(Int)= 0.00553180 Iteration 4 RMS(Cart)= 0.00002675 RMS(Int)= 0.00553178 Iteration 5 RMS(Cart)= 0.00000114 RMS(Int)= 0.00553178 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00553178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84521 -0.00082 0.00000 0.09225 0.09225 2.93746 R2 2.07055 0.00016 -0.00013 0.04247 0.04235 2.11290 R3 2.07890 -0.00012 -0.00012 -0.04229 -0.04241 2.03649 R4 2.07209 -0.00035 -0.00014 0.04737 0.04722 2.11931 R5 2.53709 0.00035 0.00001 0.12496 0.12496 2.66205 R6 2.05981 0.00004 -0.00004 -0.01139 -0.01143 2.04838 R7 2.77356 0.00004 -0.00000 0.01317 0.01317 2.78673 R8 2.06208 -0.00003 -0.00002 0.02196 0.02194 2.08402 R9 2.53482 -0.00003 0.00000 0.00955 0.00955 2.54437 R10 2.06322 0.00000 -0.00000 0.00074 0.00074 2.06396 R11 2.84678 0.00003 0.00000 0.01502 0.01503 2.86181 R12 2.05716 0.00002 -0.00000 0.01159 0.01159 2.06875 R13 2.69195 0.00000 -0.00000 -0.00231 -0.00231 2.68964 R14 2.08644 0.00005 0.00000 0.01659 0.01659 2.10303 R15 2.08603 -0.00006 -0.00000 -0.01709 -0.01709 2.06894 R16 1.83042 -0.00001 -0.00000 -0.00237 -0.00237 1.82805 A1 1.94605 -0.00021 -0.00002 -0.30327 -0.31804 1.62801 A2 1.94647 -0.00027 0.00001 -0.14289 -0.15419 1.79228 A3 1.95123 -0.00025 0.00002 -0.04169 -0.05038 1.90085 A4 1.86215 0.00007 0.00001 0.24041 0.20991 2.07206 A5 1.88297 0.00037 0.00001 0.22715 0.21213 2.09510 A6 1.87055 0.00035 -0.00002 0.05655 0.04383 1.91438 A7 2.17187 0.00013 -0.00000 -0.08035 -0.08035 2.09152 A8 2.03035 -0.00022 0.00001 0.07874 0.07875 2.10910 A9 2.08080 0.00009 -0.00000 0.00160 0.00159 2.08240 A10 2.22527 -0.00016 -0.00000 -0.05179 -0.05276 2.17251 A11 2.05382 0.00008 0.00001 0.10119 0.10001 2.15383 A12 2.00409 0.00009 -0.00001 -0.04983 -0.05068 1.95340 A13 2.22513 -0.00013 -0.00000 -0.01951 -0.01966 2.20547 A14 2.00094 0.00004 0.00000 -0.00155 -0.00169 1.99925 A15 2.05708 0.00009 0.00000 0.02085 0.02070 2.07778 A16 2.17282 0.00006 0.00000 0.01798 0.01788 2.19070 A17 2.11646 -0.00007 -0.00000 -0.02144 -0.02154 2.09492 A18 1.99386 0.00001 0.00000 0.00324 0.00314 1.99700 A19 1.87979 0.00000 0.00000 0.00489 0.00309 1.88289 A20 1.92374 0.00006 0.00002 0.10699 0.10724 2.03098 A21 1.92661 -0.00005 -0.00002 -0.09138 -0.09073 1.83588 A22 1.93541 -0.00004 -0.00001 -0.01637 -0.01858 1.91683 A23 1.93620 0.00003 0.00000 0.00052 -0.00098 1.93522 A24 1.86272 0.00000 -0.00000 -0.00445 -0.00226 1.86046 A25 1.88194 -0.00000 -0.00000 -0.00124 -0.00124 1.88070 D1 2.62422 -0.00066 0.00000 0.04472 0.03698 2.66119 D2 -0.53685 -0.00070 0.00001 0.04441 0.03664 -0.50020 D3 -1.57925 -0.00089 0.00000 0.04986 0.05890 -1.52034 D4 1.54287 -0.00094 0.00001 0.04955 0.05857 1.60145 D5 0.51468 -0.00081 -0.00000 -0.00500 -0.00625 0.50844 D6 -2.64638 -0.00085 0.00000 -0.00530 -0.00658 -2.65296 D7 3.12543 -0.00000 -0.00001 -0.07192 -0.07353 3.05190 D8 -0.00973 0.00001 0.00000 0.01476 0.01641 0.00668 D9 0.00383 0.00005 -0.00002 -0.07237 -0.07403 -0.07020 D10 -3.13132 0.00006 -0.00001 0.01432 0.01591 -3.11541 D11 0.15373 0.00022 0.00000 0.03472 0.03278 0.18650 D12 -2.99602 0.00018 0.00000 0.00237 0.00063 -2.99539 D13 -2.99414 0.00021 -0.00001 -0.04938 -0.04765 -3.04179 D14 0.13930 0.00017 -0.00001 -0.08173 -0.07979 0.05950 D15 -3.13828 -0.00002 0.00001 0.00099 0.00102 -3.13726 D16 0.01322 0.00001 0.00001 0.02930 0.02910 0.04232 D17 0.01169 0.00002 0.00001 0.03435 0.03457 0.04626 D18 -3.11999 0.00005 0.00001 0.06266 0.06265 -3.05734 D19 3.10144 -0.00006 -0.00000 -0.00093 -0.00113 3.10031 D20 -1.06819 -0.00007 0.00000 0.04579 0.04771 -1.02049 D21 0.98521 -0.00007 0.00000 0.05008 0.04861 1.03382 D22 -0.04944 -0.00008 -0.00000 -0.02761 -0.02797 -0.07741 D23 2.06411 -0.00010 0.00000 0.01912 0.02087 2.08498 D24 -2.16567 -0.00009 0.00000 0.02340 0.02177 -2.14390 D25 3.13134 0.00003 0.00001 0.08485 0.08449 -3.06736 D26 1.02510 -0.00002 -0.00001 -0.03963 -0.03914 0.98596 D27 -1.04162 -0.00001 -0.00000 -0.02391 -0.02403 -1.06564 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.450983 0.001800 NO RMS Displacement 0.107634 0.001200 NO Predicted change in Energy=-1.874318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017753 0.061905 -0.047222 2 6 0 -0.050416 -0.015834 1.504926 3 6 0 1.155981 -0.090241 2.228459 4 6 0 1.250222 -0.058756 3.699781 5 6 0 0.225655 -0.158197 4.567668 6 6 0 0.344025 -0.118162 6.076907 7 8 0 -0.968843 -0.199404 6.620546 8 1 0 -0.896900 -0.105661 7.580666 9 1 0 0.993895 -0.892415 6.542408 10 1 0 0.800801 0.850764 6.303195 11 1 0 -0.792599 -0.315122 4.197559 12 1 0 2.268321 0.017798 4.087738 13 1 0 2.150611 -0.090984 1.752104 14 1 0 -0.991338 0.004738 2.042698 15 1 0 -1.021716 -0.417967 -0.156417 16 1 0 0.072954 1.120177 -0.229396 17 1 0 0.899875 -0.465340 -0.418323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554437 0.000000 3 C 2.565059 1.408698 0.000000 4 C 3.957569 2.551644 1.474673 0.000000 5 C 4.626543 3.078452 2.518337 1.346423 0.000000 6 C 6.137448 4.590105 3.933269 2.544691 1.514404 7 O 6.740325 5.200651 4.880289 3.670817 2.375465 8 H 7.680212 6.135081 5.732423 4.435493 3.215750 9 H 6.734790 5.218736 4.390890 2.973419 2.242514 10 H 6.451366 4.949641 4.197037 2.794096 2.088265 11 H 4.331362 2.809035 2.779368 2.118165 1.094736 12 H 4.725037 3.471107 2.169306 1.092198 2.105657 13 H 2.821835 2.216136 1.102816 2.145970 3.411360 14 H 2.306275 1.083955 2.157431 2.788288 2.807684 15 H 1.118098 1.966010 3.246137 4.490100 4.892891 16 H 1.077661 2.076924 2.946033 4.267818 4.966828 17 H 1.121492 2.191802 2.685470 4.152931 5.040736 6 7 8 9 10 6 C 0.000000 7 O 1.423294 0.000000 8 H 1.949703 0.967365 0.000000 9 H 1.112875 2.082957 2.296098 0.000000 10 H 1.094836 2.082115 2.329993 1.770079 0.000000 11 H 2.205144 2.432143 3.391190 3.003856 2.886506 12 H 2.770956 4.116008 4.715338 2.911711 2.784906 13 H 4.687048 5.783120 6.577209 4.992725 4.839557 14 H 4.251252 4.582452 5.539873 4.999343 4.698868 15 H 6.388228 6.780692 7.744389 7.011565 6.830654 16 H 6.432451 7.053250 7.964946 7.124324 6.578533 17 H 6.528210 7.287558 8.206193 6.974455 6.849873 11 12 13 14 15 11 H 0.000000 12 H 3.080930 0.000000 13 H 3.833141 2.341127 0.000000 14 H 2.187517 3.848082 3.156810 0.000000 15 H 4.361212 5.387679 3.716588 2.239577 0.000000 16 H 4.733623 4.967144 3.116072 2.745785 1.889316 17 H 4.918679 4.733989 2.532831 3.139154 1.939936 16 17 16 H 0.000000 17 H 1.798154 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 -3.584070 -0.578695 0.032685 2 6 0 -2.033398 -0.475002 0.002061 3 6 0 -1.416722 0.789877 -0.062909 4 6 0 0.038949 1.013678 0.011900 5 6 0 0.996167 0.068876 -0.050833 6 6 0 2.487207 0.320119 0.033416 7 8 0 3.146358 -0.940297 -0.017932 8 1 0 4.093085 -0.783294 0.103938 9 1 0 2.917503 1.002605 -0.733102 10 1 0 2.642431 0.802394 1.003974 11 1 0 0.721994 -0.979198 -0.208366 12 1 0 0.333389 2.062562 0.089642 13 1 0 -1.978385 1.738611 -0.088211 14 1 0 -1.415918 -1.364677 0.048480 15 1 0 -3.589740 -1.591983 -0.439922 16 1 0 -3.806125 -0.496381 1.084003 17 1 0 -4.017901 0.298628 -0.514893 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3373338 0.9046940 0.8251596 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 269.5425465370 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.12D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002705 0.000341 -0.001114 Ang= -0.34 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) = -309.795451575 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0105 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 -0.009437704 -0.024498275 0.058392834 2 6 0.089165339 -0.003618334 0.013890017 3 6 -0.047127085 0.008372712 -0.007932069 4 6 -0.004478029 -0.005298175 -0.001003429 5 6 0.002037432 -0.012044011 0.001073879 6 6 -0.000190972 0.004914012 -0.002189343 7 8 -0.002078515 -0.000510228 -0.001810434 8 1 0.000058211 0.000055541 0.001095632 9 1 -0.001682865 0.001121895 -0.010269531 10 1 0.003262554 0.004350976 0.007607748 11 1 0.003248705 0.001934423 0.003144594 12 1 -0.000984625 0.001723801 0.001445405 13 1 -0.013144501 -0.001217329 -0.005917481 14 1 -0.002336711 0.002253169 -0.002606350 15 1 0.016708739 0.009904590 -0.035285248 16 1 -0.010394420 0.009002065 -0.018686429 17 1 -0.022625552 0.003553169 -0.000949796 ------------------------------------------------------------------- Cartesian Forces: Max 0.089165339 RMS 0.018779852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060323937 RMS 0.013146138 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 6 5 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00040 0.00676 0.01171 0.01368 0.01439 Eigenvalues --- 0.01602 0.02029 0.02094 0.02774 0.02838 Eigenvalues --- 0.06182 0.07583 0.08093 0.09150 0.11291 Eigenvalues --- 0.13697 0.15407 0.15923 0.15972 0.15992 Eigenvalues --- 0.15994 0.15998 0.16000 0.17150 0.21779 Eigenvalues --- 0.21940 0.21985 0.22004 0.22113 0.29552 Eigenvalues --- 0.30941 0.31586 0.31908 0.33239 0.33359 Eigenvalues --- 0.33816 0.34139 0.34503 0.34565 0.34886 Eigenvalues --- 0.35928 0.41798 0.53656 0.54723 0.56826 RFO step: Lambda=-2.25733772D-03 EMin=-3.98924504D-04 Quartic linear search produced a step of -0.99945. Iteration 1 RMS(Cart)= 0.11323996 RMS(Int)= 0.07305054 Iteration 2 RMS(Cart)= 0.07974501 RMS(Int)= 0.01287753 Iteration 3 RMS(Cart)= 0.01488526 RMS(Int)= 0.00046135 Iteration 4 RMS(Cart)= 0.00025192 RMS(Int)= 0.00040003 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00040003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93746 -0.00411 -0.09220 -0.01474 -0.10694 2.83052 R2 2.11290 -0.01581 -0.04232 0.00418 -0.03815 2.07475 R3 2.03649 0.01112 0.04239 0.00179 0.04418 2.08067 R4 2.11931 -0.01987 -0.04720 -0.00372 -0.05092 2.06840 R5 2.66205 -0.06007 -0.12489 -0.00028 -0.12518 2.53688 R6 2.04838 0.00078 0.01142 0.00171 0.01314 2.06151 R7 2.78673 -0.00104 -0.01316 0.00028 -0.01288 2.77384 R8 2.08402 -0.00930 -0.02193 -0.00054 -0.02247 2.06155 R9 2.54437 -0.00440 -0.00954 -0.00046 -0.01001 2.53436 R10 2.06396 -0.00028 -0.00074 0.00009 -0.00065 2.06331 R11 2.86181 -0.00533 -0.01502 0.00001 -0.01501 2.84680 R12 2.06875 -0.00436 -0.01158 0.00012 -0.01146 2.05729 R13 2.68964 0.00162 0.00231 0.00012 0.00243 2.69206 R14 2.10303 -0.00606 -0.01658 0.00021 -0.01638 2.08665 R15 2.06894 0.00678 0.01708 -0.00035 0.01673 2.08567 R16 1.82805 0.00110 0.00236 0.00002 0.00239 1.83044 A1 1.62801 0.06032 0.31786 -0.00044 0.31868 1.94670 A2 1.79228 0.02543 0.15411 -0.00740 0.14813 1.94041 A3 1.90085 0.00533 0.05036 -0.00533 0.04551 1.94636 A4 2.07206 -0.02536 -0.20979 -0.00972 -0.21740 1.85466 A5 2.09510 -0.02643 -0.21201 0.00806 -0.20365 1.89145 A6 1.91438 -0.00941 -0.04380 0.00929 -0.03393 1.88045 A7 2.09152 0.01719 0.08031 0.00469 0.08498 2.17650 A8 2.10910 -0.01223 -0.07871 -0.00809 -0.08681 2.02229 A9 2.08240 -0.00495 -0.00159 0.00316 0.00154 2.08393 A10 2.17251 0.01120 0.05273 -0.00236 0.05046 2.22296 A11 2.15383 -0.01700 -0.09996 -0.00086 -0.10073 2.05310 A12 1.95340 0.00598 0.05066 0.00294 0.05368 2.00708 A13 2.20547 0.00577 0.01965 -0.00249 0.01722 2.22270 A14 1.99925 -0.00116 0.00169 0.00066 0.00241 2.00167 A15 2.07778 -0.00458 -0.02069 0.00156 -0.01907 2.05871 A16 2.19070 -0.00241 -0.01787 0.00076 -0.01706 2.17365 A17 2.09492 0.00310 0.02153 -0.00139 0.02019 2.11512 A18 1.99700 -0.00067 -0.00314 0.00037 -0.00271 1.99429 A19 1.88289 -0.00121 -0.00309 -0.00013 -0.00324 1.87964 A20 2.03098 -0.01131 -0.10718 -0.00002 -0.10722 1.92376 A21 1.83588 0.00966 0.09068 0.00008 0.09075 1.92663 A22 1.91683 0.00523 0.01857 -0.00061 0.01793 1.93476 A23 1.93522 -0.00189 0.00098 0.00064 0.00161 1.93683 A24 1.86046 -0.00030 0.00226 0.00013 0.00240 1.86285 A25 1.88070 0.00005 0.00124 -0.00005 0.00119 1.88188 D1 2.66119 0.00012 -0.03695 -0.38990 -0.42627 2.23492 D2 -0.50020 0.00051 -0.03662 -0.40364 -0.43942 -0.93962 D3 -1.52034 -0.00352 -0.05887 -0.40165 -0.46126 -1.98160 D4 1.60145 -0.00314 -0.05854 -0.41539 -0.47441 1.12704 D5 0.50844 0.00055 0.00624 -0.39698 -0.39098 0.11746 D6 -2.65296 0.00093 0.00657 -0.41071 -0.40412 -3.05708 D7 3.05190 0.00262 0.07349 -0.00468 0.06866 3.12056 D8 0.00668 -0.00028 -0.01640 -0.00101 -0.01764 -0.01095 D9 -0.07020 0.00233 0.07399 0.00898 0.08319 0.01300 D10 -3.11541 -0.00057 -0.01590 0.01265 -0.00310 -3.11852 D11 0.18650 -0.00075 -0.03276 0.06878 0.03609 0.22259 D12 -2.99539 0.00018 -0.00063 0.06049 0.05987 -2.93552 D13 -3.04179 0.00068 0.04762 0.06532 0.11293 -2.92886 D14 0.05950 0.00161 0.07975 0.05704 0.13672 0.19622 D15 -3.13726 0.00064 -0.00102 -0.00604 -0.00707 3.13885 D16 0.04232 -0.00016 -0.02909 0.00245 -0.02657 0.01576 D17 0.04626 -0.00041 -0.03455 0.00260 -0.03202 0.01424 D18 -3.05734 -0.00121 -0.06262 0.01109 -0.05151 -3.10885 D19 3.10031 0.00099 0.00113 -0.03176 -0.03066 3.06964 D20 -1.02049 -0.00121 -0.04768 -0.03269 -0.08038 -1.10087 D21 1.03382 -0.00120 -0.04858 -0.03248 -0.08110 0.95272 D22 -0.07741 0.00183 0.02795 -0.03987 -0.01190 -0.08931 D23 2.08498 -0.00037 -0.02086 -0.04080 -0.06161 2.02337 D24 -2.14390 -0.00037 -0.02176 -0.04059 -0.06233 -2.20623 D25 -3.06736 -0.00717 -0.08444 0.00045 -0.08399 3.13184 D26 0.98596 0.00441 0.03912 0.00098 0.04010 1.02606 D27 -1.06564 0.00268 0.02401 0.00081 0.02483 -1.04081 Item Value Threshold Converged? Maximum Force 0.060324 0.000450 NO RMS Force 0.013146 0.000300 NO Maximum Displacement 0.676399 0.001800 NO RMS Displacement 0.180702 0.001200 NO Predicted change in Energy=-2.715565D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001037 0.042170 0.011734 2 6 0 0.016868 0.049639 1.509478 3 6 0 1.118815 -0.092661 2.262906 4 6 0 1.205280 -0.070076 3.728037 5 6 0 0.192178 -0.139487 4.604066 6 6 0 0.354582 -0.114050 6.101531 7 8 0 -0.947990 -0.110248 6.678350 8 1 0 -0.845704 -0.102895 7.641533 9 1 0 0.930893 -0.993797 6.437970 10 1 0 0.926337 0.777771 6.411178 11 1 0 -0.838433 -0.238102 4.267439 12 1 0 2.220620 -0.003158 4.123958 13 1 0 2.069713 -0.233596 1.747106 14 1 0 -0.946198 0.213948 1.994847 15 1 0 -0.733542 -0.673605 -0.380014 16 1 0 -0.284981 1.027435 -0.387939 17 1 0 0.983297 -0.211989 -0.398883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497847 0.000000 3 C 2.517019 1.342457 0.000000 4 C 3.908160 2.519655 1.467855 0.000000 5 C 4.599897 3.105314 2.518309 1.341127 0.000000 6 C 6.102051 4.607363 3.914020 2.521725 1.506461 7 O 6.735551 5.260584 4.875258 3.652743 2.367169 8 H 7.678011 6.194303 5.726174 4.418491 3.210100 9 H 6.575285 5.119983 4.275339 2.876158 2.153775 10 H 6.507701 5.038251 4.242978 2.827702 2.155460 11 H 4.346756 2.901841 2.805374 2.120365 1.088669 12 H 4.673221 3.419768 2.164602 1.091854 2.088940 13 H 2.714218 2.085871 1.090925 2.167504 3.419973 14 H 2.204428 1.090907 2.104791 2.777314 2.868595 15 H 1.097911 2.157865 3.279291 4.582507 5.097381 16 H 1.101041 2.155781 3.201912 4.512945 5.148738 17 H 1.094549 2.155058 2.667906 4.135322 5.065632 6 7 8 9 10 6 C 0.000000 7 O 1.424579 0.000000 8 H 1.952541 0.968627 0.000000 9 H 1.104210 2.090129 2.323481 0.000000 10 H 1.103690 2.091186 2.330124 1.771777 0.000000 11 H 2.191476 2.416783 3.376810 2.900481 2.956692 12 H 2.721248 4.071422 4.667507 2.828324 2.741604 13 H 4.681558 5.782639 6.577310 4.886617 4.907519 14 H 4.320239 4.694710 5.656460 4.972269 4.829934 15 H 6.596025 7.084057 8.042606 7.025509 7.140167 16 H 6.620065 7.187930 8.128006 7.221964 6.910689 17 H 6.531482 7.336719 8.246541 6.881608 6.881846 11 12 13 14 15 11 H 0.000000 12 H 3.071415 0.000000 13 H 3.848299 2.392760 0.000000 14 H 2.319620 3.822170 3.058985 0.000000 15 H 4.668992 5.427923 3.546334 2.544197 0.000000 16 H 4.855969 5.262830 3.419532 2.603198 1.759206 17 H 5.009385 4.693684 2.405417 3.103920 1.777915 16 17 16 H 0.000000 17 H 1.773364 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 -3.551401 -0.552652 -0.004717 2 6 0 -2.061230 -0.409406 0.044436 3 6 0 -1.402464 0.757469 -0.036930 4 6 0 0.048765 0.967673 0.028999 5 6 0 1.010362 0.036436 -0.053163 6 6 0 2.487173 0.324893 0.019266 7 8 0 3.173966 -0.922893 -0.008506 8 1 0 4.124270 -0.739172 0.029002 9 1 0 2.793846 0.961345 -0.829356 10 1 0 2.724637 0.886114 0.939469 11 1 0 0.766401 -1.014555 -0.198423 12 1 0 0.353866 2.009743 0.143668 13 1 0 -1.994819 1.665627 -0.157271 14 1 0 -1.498699 -1.333178 0.186849 15 1 0 -3.860851 -1.289784 -0.757236 16 1 0 -3.948657 -0.909556 0.958142 17 1 0 -4.038958 0.400077 -0.234137 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9318954 0.8968626 0.8239333 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 271.1064848221 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= 1.87D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999883 -0.015326 -0.000072 -0.000074 Ang= -1.76 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999918 -0.012779 -0.000548 0.001056 Ang= -1.47 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.823941063 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 -0.000297261 0.000897748 -0.001011044 2 6 -0.000626795 0.001536067 0.000898916 3 6 0.000037446 -0.000853677 0.000251893 4 6 0.000064519 -0.000424110 -0.000068215 5 6 -0.000073812 -0.000340374 0.000038522 6 6 -0.000025295 0.000363023 0.000003548 7 8 0.000000125 0.000131597 0.000012720 8 1 0.000001239 -0.000029516 -0.000005751 9 1 -0.000131737 -0.000132263 0.000012127 10 1 0.000128687 -0.000121650 -0.000028536 11 1 0.000046512 -0.000259354 -0.000051924 12 1 -0.000013026 0.000341933 0.000014779 13 1 0.000085863 0.000255002 0.000015431 14 1 0.000329190 0.000367947 0.000210586 15 1 0.000230971 -0.000655807 -0.000183707 16 1 -0.000118766 -0.000784081 0.000399010 17 1 0.000362141 -0.000292486 -0.000508353 ------------------------------------------------------------------- Cartesian Forces: Max 0.001536067 RMS 0.000423121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001306354 RMS 0.000296132 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 DE= -1.56D-03 DEPred=-2.72D-03 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 7.1352D-01 3.0001D+00 Trust test= 5.74D-01 RLast= 1.00D+00 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00685 0.01181 0.01368 0.01520 Eigenvalues --- 0.01616 0.02011 0.02023 0.02793 0.02882 Eigenvalues --- 0.06517 0.06939 0.07129 0.07439 0.11216 Eigenvalues --- 0.13608 0.15008 0.15965 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16084 0.16725 0.21809 Eigenvalues --- 0.21967 0.21998 0.22001 0.22108 0.30060 Eigenvalues --- 0.30969 0.31596 0.31942 0.33239 0.33368 Eigenvalues --- 0.33819 0.34140 0.34500 0.34565 0.34886 Eigenvalues --- 0.35932 0.41798 0.53656 0.54771 0.56827 RFO step: Lambda=-1.55145031D-04 EMin= 1.27368204D-03 Quartic linear search produced a step of 0.21000. Iteration 1 RMS(Cart)= 0.04117850 RMS(Int)= 0.00135578 Iteration 2 RMS(Cart)= 0.00163863 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00002296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83052 0.00131 -0.00308 0.00484 0.00176 2.83228 R2 2.07475 0.00034 0.00088 0.00154 0.00243 2.07718 R3 2.08067 -0.00082 0.00037 -0.00322 -0.00285 2.07782 R4 2.06840 0.00058 -0.00078 0.00224 0.00146 2.06986 R5 2.53688 0.00032 -0.00004 0.00103 0.00098 2.53786 R6 2.06151 -0.00014 0.00036 -0.00053 -0.00017 2.06134 R7 2.77384 -0.00008 0.00006 -0.00019 -0.00013 2.77371 R8 2.06155 0.00003 -0.00011 0.00009 -0.00002 2.06153 R9 2.53436 0.00005 -0.00010 0.00012 0.00002 2.53438 R10 2.06331 0.00001 0.00002 0.00005 0.00007 2.06338 R11 2.84680 -0.00001 0.00000 0.00001 0.00001 2.84681 R12 2.05729 -0.00000 0.00003 0.00001 0.00003 2.05732 R13 2.69206 0.00000 0.00002 0.00001 0.00004 2.69210 R14 2.08665 0.00004 0.00005 0.00019 0.00023 2.08689 R15 2.08567 -0.00004 -0.00008 -0.00019 -0.00027 2.08541 R16 1.83044 -0.00001 0.00000 -0.00002 -0.00002 1.83042 A1 1.94670 -0.00006 0.00014 -0.00188 -0.00175 1.94495 A2 1.94041 -0.00012 -0.00127 -0.00001 -0.00128 1.93912 A3 1.94636 0.00043 -0.00102 0.00295 0.00193 1.94828 A4 1.85466 0.00012 -0.00157 0.00124 -0.00034 1.85431 A5 1.89145 -0.00047 0.00178 -0.00497 -0.00319 1.88826 A6 1.88045 0.00008 0.00208 0.00260 0.00468 1.88513 A7 2.17650 0.00000 0.00097 0.00024 0.00110 2.17760 A8 2.02229 0.00033 -0.00169 0.00264 0.00084 2.02313 A9 2.08393 -0.00032 0.00066 -0.00204 -0.00149 2.08244 A10 2.22296 -0.00017 -0.00048 -0.00114 -0.00162 2.22134 A11 2.05310 0.00013 -0.00015 0.00093 0.00078 2.05388 A12 2.00708 0.00005 0.00063 0.00019 0.00082 2.00790 A13 2.22270 -0.00021 -0.00051 -0.00125 -0.00177 2.22092 A14 2.00167 0.00012 0.00015 0.00075 0.00089 2.00256 A15 2.05871 0.00009 0.00034 0.00062 0.00096 2.05967 A16 2.17365 0.00004 0.00017 0.00033 0.00050 2.17415 A17 2.11512 -0.00008 -0.00028 -0.00065 -0.00094 2.11418 A18 1.99429 0.00004 0.00009 0.00039 0.00048 1.99477 A19 1.87964 0.00003 -0.00003 0.00012 0.00008 1.87973 A20 1.92376 -0.00004 0.00000 -0.00020 -0.00019 1.92357 A21 1.92663 0.00001 0.00000 -0.00001 -0.00000 1.92663 A22 1.93476 -0.00002 -0.00014 -0.00046 -0.00059 1.93416 A23 1.93683 0.00001 0.00013 0.00044 0.00058 1.93741 A24 1.86285 0.00001 0.00003 0.00010 0.00013 1.86298 A25 1.88188 -0.00000 -0.00001 -0.00003 -0.00004 1.88184 D1 2.23492 -0.00056 -0.08175 -0.04693 -0.12869 2.10623 D2 -0.93962 -0.00020 -0.08458 -0.01745 -0.10203 -1.04165 D3 -1.98160 -0.00053 -0.08450 -0.04661 -0.13111 -2.11271 D4 1.12704 -0.00016 -0.08733 -0.01713 -0.10444 1.02260 D5 0.11746 -0.00021 -0.08342 -0.04130 -0.12472 -0.00726 D6 -3.05708 0.00015 -0.08625 -0.01182 -0.09806 3.12805 D7 3.12056 0.00065 -0.00102 0.03369 0.03265 -3.12997 D8 -0.01095 0.00067 -0.00026 0.03534 0.03507 0.02412 D9 0.01300 0.00026 0.00192 0.00316 0.00510 0.01810 D10 -3.11852 0.00028 0.00269 0.00482 0.00752 -3.11100 D11 0.22259 0.00019 0.01446 0.02112 0.03558 0.25817 D12 -2.93552 0.00033 0.01271 0.03035 0.04306 -2.89245 D13 -2.92886 0.00016 0.01371 0.01951 0.03322 -2.89564 D14 0.19622 0.00031 0.01196 0.02874 0.04070 0.23692 D15 3.13885 0.00018 -0.00127 0.01086 0.00959 -3.13474 D16 0.01576 0.00012 0.00053 0.00619 0.00672 0.02248 D17 0.01424 0.00003 0.00054 0.00136 0.00190 0.01614 D18 -3.10885 -0.00003 0.00234 -0.00331 -0.00097 -3.10982 D19 3.06964 -0.00016 -0.00668 -0.02806 -0.03474 3.03490 D20 -1.10087 -0.00019 -0.00686 -0.02867 -0.03553 -1.13640 D21 0.95272 -0.00020 -0.00682 -0.02867 -0.03550 0.91723 D22 -0.08931 -0.00011 -0.00837 -0.02369 -0.03206 -0.12137 D23 2.02337 -0.00014 -0.00856 -0.02429 -0.03285 1.99052 D24 -2.20623 -0.00014 -0.00852 -0.02430 -0.03282 -2.23904 D25 3.13184 -0.00005 0.00010 -0.00178 -0.00168 3.13016 D26 1.02606 0.00000 0.00020 -0.00134 -0.00114 1.02492 D27 -1.04081 -0.00001 0.00017 -0.00145 -0.00128 -1.04210 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.158526 0.001800 NO RMS Displacement 0.041229 0.001200 NO Predicted change in Energy=-2.192582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001401 0.044461 0.013435 2 6 0 0.024813 0.086230 1.511402 3 6 0 1.122901 -0.093325 2.263432 4 6 0 1.209234 -0.077495 3.728589 5 6 0 0.194826 -0.155127 4.602430 6 6 0 0.352711 -0.124732 6.100291 7 8 0 -0.951301 -0.085638 6.672572 8 1 0 -0.852060 -0.076592 7.636051 9 1 0 0.905547 -1.016857 6.443859 10 1 0 0.945642 0.754144 6.406609 11 1 0 -0.833904 -0.262216 4.262598 12 1 0 2.223471 -0.001252 4.125750 13 1 0 2.069088 -0.260577 1.746852 14 1 0 -0.930343 0.284231 1.999611 15 1 0 -0.681541 -0.736572 -0.354836 16 1 0 -0.368869 0.993549 -0.402708 17 1 0 0.993960 -0.144932 -0.402641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498778 0.000000 3 C 2.519033 1.342977 0.000000 4 C 3.909332 2.519043 1.467784 0.000000 5 C 4.597523 3.105095 2.517152 1.341137 0.000000 6 C 6.099495 4.605424 3.913524 2.522070 1.506466 7 O 6.727803 5.255474 4.872668 3.651714 2.367260 8 H 7.670890 6.189244 5.724141 4.417827 3.210139 9 H 6.580221 5.130461 4.286739 2.889173 2.153733 10 H 6.501786 5.025643 4.232676 2.816540 2.155357 11 H 4.340795 2.903083 2.802549 2.119835 1.088686 12 H 4.675818 3.417099 2.165170 1.091892 2.089571 13 H 2.717482 2.086810 1.090916 2.167982 3.417353 14 H 2.205747 1.090815 2.104272 2.774527 2.869444 15 H 1.099194 2.158422 3.244242 4.547942 5.067602 16 H 1.099534 2.154537 3.242680 4.550292 5.166102 17 H 1.095322 2.157832 2.669687 4.137384 5.068476 6 7 8 9 10 6 C 0.000000 7 O 1.424598 0.000000 8 H 1.952523 0.968619 0.000000 9 H 1.104334 2.089823 2.322628 0.000000 10 H 1.103549 2.091498 2.330961 1.771846 0.000000 11 H 2.191819 2.419284 3.378604 2.890168 2.965898 12 H 2.722831 4.070946 4.667632 2.853421 2.721358 13 H 4.681542 5.780663 6.576444 4.897720 4.899502 14 H 4.316139 4.687622 5.648519 4.981432 4.812668 15 H 6.566026 7.062645 8.019908 6.987107 7.112461 16 H 6.637788 7.180770 8.124058 7.248541 6.939168 17 H 6.534503 7.337996 8.248213 6.902364 6.868519 11 12 13 14 15 11 H 0.000000 12 H 3.071543 0.000000 13 H 3.841399 2.397965 0.000000 14 H 2.330025 3.814251 3.058969 0.000000 15 H 4.644236 5.390310 3.494228 2.578248 0.000000 16 H 4.853688 5.311947 3.483831 2.567006 1.758799 17 H 5.011915 4.694535 2.406158 3.107722 1.777534 16 17 16 H 0.000000 17 H 1.775793 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 -3.548534 -0.557279 -0.016284 2 6 0 -2.059984 -0.405570 0.070562 3 6 0 -1.401886 0.760763 -0.030235 4 6 0 0.049411 0.970876 0.032848 5 6 0 1.009642 0.040409 -0.071249 6 6 0 2.486940 0.323719 0.011009 7 8 0 3.169090 -0.926890 -0.000271 8 1 0 4.119803 -0.746395 0.042035 9 1 0 2.803166 0.951005 -0.841087 10 1 0 2.718839 0.892545 0.927786 11 1 0 0.763122 -1.006329 -0.240974 12 1 0 0.355047 2.009747 0.172712 13 1 0 -1.994342 1.667014 -0.163657 14 1 0 -1.495763 -1.324820 0.233387 15 1 0 -3.836982 -1.223416 -0.841684 16 1 0 -3.954533 -1.009399 0.900083 17 1 0 -4.044617 0.407664 -0.166339 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8727881 0.8982395 0.8248774 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 271.1069460395 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= 1.90D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003574 0.000106 0.000034 Ang= -0.41 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) = -309.824155266 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 -0.000284085 0.000912196 -0.000462416 2 6 -0.000054991 -0.000132247 0.000793968 3 6 -0.000334981 -0.000507976 -0.000134087 4 6 0.000024242 0.000637337 -0.000103287 5 6 -0.000100217 -0.000142798 0.000013488 6 6 0.000027768 0.000191416 -0.000030833 7 8 -0.000017306 0.000196810 -0.000024054 8 1 0.000007185 -0.000047175 0.000009773 9 1 -0.000171542 -0.000167848 0.000017500 10 1 0.000161498 -0.000169722 -0.000045634 11 1 0.000073982 -0.000460164 -0.000060688 12 1 0.000002760 0.000199741 0.000055455 13 1 0.000069692 -0.000030974 -0.000033589 14 1 0.000211933 0.000234810 0.000141772 15 1 0.000320336 -0.000192570 0.000108689 16 1 0.000152865 -0.000234287 -0.000131353 17 1 -0.000089139 -0.000286549 -0.000114705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912196 RMS 0.000263843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592231 RMS 0.000189031 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -2.14D-04 DEPred=-2.19D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 1.2000D+00 9.2776D-01 Trust test= 9.77D-01 RLast= 3.09D-01 DXMaxT set to 9.28D-01 ITU= 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00162 0.00633 0.01061 0.01367 0.01578 Eigenvalues --- 0.01671 0.02007 0.02087 0.02652 0.02822 Eigenvalues --- 0.06510 0.06845 0.07168 0.07440 0.11216 Eigenvalues --- 0.13605 0.15001 0.15868 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16163 0.16716 0.21776 Eigenvalues --- 0.21966 0.21972 0.22001 0.22073 0.29432 Eigenvalues --- 0.30964 0.31597 0.31958 0.33239 0.33367 Eigenvalues --- 0.33826 0.34147 0.34532 0.34565 0.34885 Eigenvalues --- 0.35928 0.41798 0.53656 0.54912 0.56827 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.78775815D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.78925 -0.78925 Iteration 1 RMS(Cart)= 0.03609128 RMS(Int)= 0.00060039 Iteration 2 RMS(Cart)= 0.00075917 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83228 0.00059 0.00139 0.00147 0.00286 2.83514 R2 2.07718 -0.00010 0.00191 -0.00084 0.00108 2.07825 R3 2.07782 -0.00020 -0.00225 -0.00005 -0.00230 2.07552 R4 2.06986 0.00001 0.00115 -0.00048 0.00067 2.07053 R5 2.53786 -0.00036 0.00078 -0.00127 -0.00050 2.53736 R6 2.06134 -0.00008 -0.00014 -0.00017 -0.00031 2.06103 R7 2.77371 -0.00016 -0.00011 -0.00064 -0.00074 2.77297 R8 2.06153 0.00008 -0.00001 0.00034 0.00032 2.06186 R9 2.53438 -0.00003 0.00002 -0.00011 -0.00010 2.53429 R10 2.06338 0.00004 0.00006 0.00014 0.00020 2.06358 R11 2.84681 -0.00007 0.00001 -0.00034 -0.00034 2.84647 R12 2.05732 -0.00001 0.00003 -0.00003 -0.00000 2.05732 R13 2.69210 0.00001 0.00003 0.00002 0.00005 2.69215 R14 2.08689 0.00006 0.00019 0.00019 0.00037 2.08726 R15 2.08541 -0.00006 -0.00021 -0.00021 -0.00042 2.08499 R16 1.83042 0.00001 -0.00001 0.00003 0.00002 1.83045 A1 1.94495 -0.00026 -0.00138 -0.00266 -0.00405 1.94089 A2 1.93912 0.00045 -0.00101 0.00597 0.00495 1.94407 A3 1.94828 0.00008 0.00152 -0.00087 0.00063 1.94891 A4 1.85431 0.00008 -0.00027 0.00182 0.00155 1.85586 A5 1.88826 -0.00025 -0.00252 -0.00437 -0.00690 1.88136 A6 1.88513 -0.00010 0.00369 0.00009 0.00376 1.88889 A7 2.17760 -0.00010 0.00087 -0.00069 0.00009 2.17769 A8 2.02313 0.00027 0.00066 0.00164 0.00221 2.02534 A9 2.08244 -0.00016 -0.00118 -0.00102 -0.00229 2.08015 A10 2.22134 -0.00033 -0.00128 -0.00188 -0.00317 2.21817 A11 2.05388 0.00017 0.00062 0.00078 0.00138 2.05526 A12 2.00790 0.00016 0.00065 0.00103 0.00166 2.00956 A13 2.22092 -0.00034 -0.00140 -0.00197 -0.00338 2.21755 A14 2.00256 0.00022 0.00071 0.00139 0.00208 2.00464 A15 2.05967 0.00012 0.00075 0.00050 0.00125 2.06092 A16 2.17415 0.00003 0.00040 0.00005 0.00044 2.17459 A17 2.11418 -0.00009 -0.00074 -0.00062 -0.00137 2.11280 A18 1.99477 0.00006 0.00038 0.00044 0.00081 1.99558 A19 1.87973 -0.00001 0.00007 -0.00010 -0.00003 1.87969 A20 1.92357 -0.00004 -0.00015 -0.00078 -0.00093 1.92264 A21 1.92663 0.00002 -0.00000 0.00045 0.00044 1.92707 A22 1.93416 0.00000 -0.00047 -0.00013 -0.00059 1.93357 A23 1.93741 0.00002 0.00045 0.00041 0.00087 1.93828 A24 1.86298 0.00001 0.00010 0.00013 0.00023 1.86321 A25 1.88184 -0.00001 -0.00003 -0.00012 -0.00015 1.88169 D1 2.10623 -0.00020 -0.10157 0.01814 -0.08343 2.02280 D2 -1.04165 -0.00026 -0.08052 0.00504 -0.07547 -1.11712 D3 -2.11271 0.00002 -0.10348 0.02259 -0.08090 -2.19362 D4 1.02260 -0.00004 -0.08243 0.00949 -0.07294 0.94966 D5 -0.00726 0.00025 -0.09844 0.02622 -0.07222 -0.07949 D6 3.12805 0.00020 -0.07739 0.01312 -0.06426 3.06378 D7 -3.12997 0.00008 0.02577 -0.00712 0.01864 -3.11133 D8 0.02412 0.00019 0.02768 0.00049 0.02816 0.05228 D9 0.01810 0.00013 0.00403 0.00639 0.01044 0.02853 D10 -3.11100 0.00025 0.00594 0.01400 0.01995 -3.09104 D11 0.25817 0.00041 0.02808 0.03808 0.06617 0.32434 D12 -2.89245 0.00030 0.03399 0.02751 0.06149 -2.83096 D13 -2.89564 0.00030 0.02622 0.03064 0.05686 -2.83877 D14 0.23692 0.00018 0.03212 0.02007 0.05219 0.28911 D15 -3.13474 -0.00012 0.00757 -0.01218 -0.00461 -3.13935 D16 0.02248 -0.00002 0.00531 -0.00192 0.00339 0.02586 D17 0.01614 -0.00000 0.00150 -0.00131 0.00020 0.01634 D18 -3.10982 0.00010 -0.00076 0.00896 0.00819 -3.10163 D19 3.03490 -0.00014 -0.02742 -0.03238 -0.05980 2.97511 D20 -1.13640 -0.00017 -0.02804 -0.03305 -0.06109 -1.19749 D21 0.91723 -0.00018 -0.02802 -0.03309 -0.06110 0.85612 D22 -0.12137 -0.00024 -0.02531 -0.04202 -0.06733 -0.18870 D23 1.99052 -0.00027 -0.02593 -0.04270 -0.06863 1.92189 D24 -2.23904 -0.00027 -0.02590 -0.04274 -0.06864 -2.30768 D25 3.13016 -0.00006 -0.00133 -0.00323 -0.00455 3.12560 D26 1.02492 0.00000 -0.00090 -0.00214 -0.00304 1.02188 D27 -1.04210 -0.00003 -0.00101 -0.00249 -0.00351 -1.04560 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.143652 0.001800 NO RMS Displacement 0.036066 0.001200 NO Predicted change in Energy=-9.555700D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005318 0.044459 0.016163 2 6 0 0.031765 0.118681 1.514158 3 6 0 1.125512 -0.090469 2.264394 4 6 0 1.212017 -0.065797 3.729025 5 6 0 0.198425 -0.174779 4.600384 6 6 0 0.350961 -0.139312 6.098509 7 8 0 -0.953791 -0.059619 6.664927 8 1 0 -0.858390 -0.051436 7.628813 9 1 0 0.875839 -1.045663 6.449247 10 1 0 0.968269 0.723277 6.402156 11 1 0 -0.824210 -0.321225 4.256860 12 1 0 2.223036 0.041889 4.127401 13 1 0 2.067008 -0.282866 1.747635 14 1 0 -0.911690 0.360248 2.005135 15 1 0 -0.657225 -0.772662 -0.325611 16 1 0 -0.411338 0.966777 -0.420619 17 1 0 0.991902 -0.124206 -0.405278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500292 0.000000 3 C 2.520223 1.342714 0.000000 4 C 3.908888 2.516478 1.467391 0.000000 5 C 4.593980 3.104622 2.514646 1.341086 0.000000 6 C 6.095542 4.602686 3.911873 2.522157 1.506288 7 O 6.716882 5.247240 4.867149 3.648326 2.367108 8 H 7.660899 6.181450 5.719649 4.415330 3.209900 9 H 6.584024 5.140356 4.299736 2.910801 2.153050 10 H 6.495350 5.013491 4.219950 2.797799 2.155353 11 H 4.334492 2.906652 2.797246 2.118979 1.088685 12 H 4.676307 3.411246 2.166304 1.091997 2.090385 13 H 2.720234 2.087574 1.091088 2.168879 3.411959 14 H 2.208448 1.090651 2.102511 2.768292 2.872964 15 H 1.099763 2.157302 3.217400 4.520376 5.035377 16 H 1.098318 2.158465 3.269400 4.573953 5.185116 17 H 1.095676 2.159882 2.673226 4.140571 5.068413 6 7 8 9 10 6 C 0.000000 7 O 1.424626 0.000000 8 H 1.952456 0.968630 0.000000 9 H 1.104530 2.089580 2.321080 0.000000 10 H 1.103327 2.091958 2.332714 1.771979 0.000000 11 H 2.192211 2.425699 3.382901 2.867322 2.984335 12 H 2.724475 4.067133 4.665167 2.896322 2.685748 13 H 4.679266 5.775364 6.572654 4.909776 4.887138 14 H 4.312720 4.678859 5.638979 4.992192 4.795813 15 H 6.533520 7.033065 7.989587 6.951512 7.081166 16 H 6.656092 7.180022 8.125883 7.273363 6.965118 17 H 6.535310 7.333327 8.244725 6.917157 6.860025 11 12 13 14 15 11 H 0.000000 12 H 3.071533 0.000000 13 H 3.828423 2.406885 0.000000 14 H 2.354214 3.798930 3.058193 0.000000 15 H 4.607681 5.365511 3.458279 2.603961 0.000000 16 H 4.869109 5.336650 3.522092 2.550003 1.759300 17 H 5.007256 4.699836 2.411651 3.109413 1.773827 16 17 16 H 0.000000 17 H 1.777515 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 -3.544474 -0.561835 -0.026860 2 6 0 -2.057736 -0.401625 0.094865 3 6 0 -1.400498 0.762887 -0.026910 4 6 0 0.049961 0.972425 0.047258 5 6 0 1.008688 0.045456 -0.094461 6 6 0 2.486484 0.322860 -0.004633 7 8 0 3.162109 -0.931205 0.015576 8 1 0 4.113524 -0.754557 0.058607 9 1 0 2.812939 0.930102 -0.867576 10 1 0 2.713430 0.910025 0.901493 11 1 0 0.759260 -0.991914 -0.310986 12 1 0 0.356003 2.005292 0.226092 13 1 0 -1.992217 1.666821 -0.179370 14 1 0 -1.492762 -1.312708 0.295491 15 1 0 -3.807524 -1.189438 -0.890804 16 1 0 -3.967364 -1.059195 0.856372 17 1 0 -4.046714 0.404201 -0.149478 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8137497 0.9001588 0.8265596 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 271.1546981179 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= 1.97D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001096 0.000147 0.000091 Ang= -0.13 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) = -309.824316104 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.000039332 -0.000070933 0.000131344 2 6 -0.000101144 -0.000161655 0.000016639 3 6 0.000072640 0.000128673 -0.000251734 4 6 0.000040946 0.000850023 0.000025107 5 6 -0.000066231 -0.000197504 0.000071330 6 6 0.000062948 0.000324379 -0.000132660 7 8 -0.000047923 0.000292515 0.000001961 8 1 0.000002576 -0.000079631 0.000031064 9 1 -0.000316329 -0.000251061 0.000053203 10 1 0.000266976 -0.000261564 -0.000098139 11 1 0.000106019 -0.000585773 -0.000103054 12 1 -0.000023377 0.000315269 0.000063228 13 1 -0.000023610 -0.000484390 -0.000020244 14 1 -0.000022488 -0.000204935 0.000096862 15 1 -0.000002897 0.000190773 0.000119438 16 1 0.000226354 0.000218489 -0.000139826 17 1 -0.000135126 -0.000022676 0.000135481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000850023 RMS 0.000217785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524943 RMS 0.000192996 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.61D-04 DEPred=-9.56D-05 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.5603D+00 8.2125D-01 Trust test= 1.68D+00 RLast= 2.74D-01 DXMaxT set to 9.28D-01 ITU= 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00043 0.00716 0.01024 0.01368 0.01608 Eigenvalues --- 0.01692 0.02022 0.02082 0.02798 0.03525 Eigenvalues --- 0.06504 0.07119 0.07324 0.07443 0.11215 Eigenvalues --- 0.13605 0.15003 0.15901 0.15999 0.15999 Eigenvalues --- 0.16000 0.16067 0.16168 0.16798 0.21702 Eigenvalues --- 0.21966 0.21994 0.22041 0.22076 0.30963 Eigenvalues --- 0.31322 0.31692 0.31952 0.33239 0.33432 Eigenvalues --- 0.33841 0.34171 0.34529 0.34565 0.34894 Eigenvalues --- 0.35926 0.41806 0.53657 0.54924 0.56832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-4.52079572D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.32611 2.62841 -1.95452 Iteration 1 RMS(Cart)= 0.04918239 RMS(Int)= 0.00160585 Iteration 2 RMS(Cart)= 0.00198865 RMS(Int)= 0.00007542 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00007539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83514 -0.00026 0.00151 0.00233 0.00385 2.83899 R2 2.07825 -0.00018 0.00402 -0.00203 0.00199 2.08024 R3 2.07552 0.00016 -0.00401 0.00065 -0.00337 2.07215 R4 2.07053 -0.00017 0.00241 -0.00140 0.00100 2.07153 R5 2.53736 -0.00015 0.00226 -0.00293 -0.00067 2.53669 R6 2.06103 0.00002 -0.00013 -0.00026 -0.00039 2.06064 R7 2.77297 -0.00008 0.00024 -0.00114 -0.00090 2.77207 R8 2.06186 0.00007 -0.00025 0.00053 0.00028 2.06214 R9 2.53429 -0.00006 0.00010 -0.00019 -0.00009 2.53420 R10 2.06358 0.00003 0.00000 0.00022 0.00022 2.06380 R11 2.84647 -0.00015 0.00025 -0.00036 -0.00011 2.84636 R12 2.05732 0.00001 0.00007 -0.00009 -0.00002 2.05729 R13 2.69215 0.00007 0.00003 -0.00009 -0.00006 2.69210 R14 2.08726 0.00007 0.00021 0.00016 0.00037 2.08763 R15 2.08499 -0.00008 -0.00024 -0.00019 -0.00042 2.08456 R16 1.83045 0.00003 -0.00004 0.00003 -0.00001 1.83043 A1 1.94089 -0.00006 -0.00069 -0.00532 -0.00603 1.93486 A2 1.94407 0.00014 -0.00584 0.01243 0.00655 1.95062 A3 1.94891 -0.00014 0.00334 -0.00201 0.00128 1.95019 A4 1.85586 0.00006 -0.00172 0.00298 0.00127 1.85713 A5 1.88136 0.00010 -0.00158 -0.00818 -0.00979 1.87157 A6 1.88889 -0.00008 0.00661 -0.00016 0.00638 1.89528 A7 2.17769 -0.00008 0.00209 -0.00132 0.00044 2.17813 A8 2.02534 0.00013 0.00014 0.00234 0.00214 2.02749 A9 2.08015 -0.00005 -0.00138 -0.00097 -0.00268 2.07747 A10 2.21817 -0.00052 -0.00103 -0.00169 -0.00276 2.21541 A11 2.05526 0.00027 0.00059 0.00034 0.00090 2.05616 A12 2.00956 0.00026 0.00048 0.00106 0.00151 2.01107 A13 2.21755 -0.00051 -0.00119 -0.00188 -0.00307 2.21448 A14 2.00464 0.00031 0.00034 0.00143 0.00178 2.00642 A15 2.06092 0.00019 0.00103 0.00018 0.00120 2.06212 A16 2.17459 0.00007 0.00068 -0.00028 0.00041 2.17500 A17 2.11280 -0.00015 -0.00091 -0.00040 -0.00131 2.11149 A18 1.99558 0.00008 0.00039 0.00032 0.00071 1.99629 A19 1.87969 0.00005 0.00019 -0.00044 -0.00025 1.87944 A20 1.92264 -0.00005 0.00025 -0.00100 -0.00075 1.92188 A21 1.92707 -0.00002 -0.00030 0.00081 0.00051 1.92758 A22 1.93357 -0.00006 -0.00076 0.00048 -0.00028 1.93329 A23 1.93828 0.00005 0.00054 0.00008 0.00062 1.93890 A24 1.86321 0.00003 0.00009 0.00006 0.00015 1.86336 A25 1.88169 -0.00001 0.00002 -0.00020 -0.00018 1.88151 D1 2.02280 0.00016 -0.19531 0.04602 -0.14932 1.87347 D2 -1.11712 0.00004 -0.14855 0.01309 -0.13540 -1.25252 D3 -2.19362 0.00029 -0.20174 0.05439 -0.14743 -2.34104 D4 0.94966 0.00017 -0.15498 0.02146 -0.13350 0.81615 D5 -0.07949 0.00018 -0.19510 0.06148 -0.13365 -0.21314 D6 3.06378 0.00006 -0.14834 0.02855 -0.11973 2.94405 D7 -3.11133 -0.00018 0.05126 -0.02191 0.02928 -3.08206 D8 0.05228 -0.00019 0.04957 -0.00488 0.04462 0.09690 D9 0.02853 -0.00005 0.00294 0.01198 0.01499 0.04352 D10 -3.09104 -0.00007 0.00125 0.02901 0.03033 -3.06071 D11 0.32434 0.00032 0.02496 0.05113 0.07609 0.40043 D12 -2.83096 0.00026 0.04272 0.02708 0.06980 -2.76116 D13 -2.83877 0.00034 0.02661 0.03447 0.06108 -2.77769 D14 0.28911 0.00028 0.04437 0.01042 0.05480 0.34390 D15 -3.13935 -0.00013 0.02185 -0.02551 -0.00365 3.14018 D16 0.02586 -0.00005 0.01086 -0.00578 0.00508 0.03094 D17 0.01634 -0.00006 0.00358 -0.00078 0.00281 0.01915 D18 -3.10163 0.00002 -0.00741 0.01895 0.01154 -3.09009 D19 2.97511 -0.00025 -0.02761 -0.01913 -0.04674 2.92837 D20 -1.19749 -0.00032 -0.02828 -0.01940 -0.04768 -1.24517 D21 0.85612 -0.00033 -0.02820 -0.01945 -0.04765 0.80847 D22 -0.18870 -0.00033 -0.01729 -0.03769 -0.05498 -0.24368 D23 1.92189 -0.00040 -0.01796 -0.03796 -0.05592 1.86597 D24 -2.30768 -0.00041 -0.01789 -0.03801 -0.05589 -2.36358 D25 3.12560 -0.00008 -0.00021 -0.00289 -0.00310 3.12250 D26 1.02188 -0.00002 -0.00018 -0.00168 -0.00186 1.02002 D27 -1.04560 -0.00005 -0.00015 -0.00211 -0.00226 -1.04786 Item Value Threshold Converged? Maximum Force 0.000525 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.210584 0.001800 NO RMS Displacement 0.049157 0.001200 NO Predicted change in Energy=-2.184877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009767 0.046454 0.018659 2 6 0 0.044560 0.164822 1.515331 3 6 0 1.127204 -0.094212 2.265470 4 6 0 1.213543 -0.061585 3.729478 5 6 0 0.200652 -0.192564 4.598549 6 6 0 0.348244 -0.152576 6.096995 7 8 0 -0.956490 -0.038427 6.657454 8 1 0 -0.864912 -0.030111 7.621703 9 1 0 0.849074 -1.070230 6.454060 10 1 0 0.985541 0.695696 6.398861 11 1 0 -0.815892 -0.370187 4.251710 12 1 0 2.221891 0.066452 4.128918 13 1 0 2.060821 -0.324387 1.749548 14 1 0 -0.878966 0.471685 2.007265 15 1 0 -0.599905 -0.832178 -0.283888 16 1 0 -0.492802 0.917092 -0.440748 17 1 0 0.989975 -0.068443 -0.416068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502328 0.000000 3 C 2.522032 1.342358 0.000000 4 C 3.908751 2.514006 1.466914 0.000000 5 C 4.590947 3.107784 2.512256 1.341040 0.000000 6 C 6.092122 4.602675 3.910342 2.522332 1.506229 7 O 6.706496 5.242598 4.861524 3.644533 2.366818 8 H 7.651367 6.176805 5.715056 4.412526 3.209561 9 H 6.587790 5.153993 4.309786 2.928063 2.152596 10 H 6.489925 5.001613 4.210575 2.784073 2.155500 11 H 4.329220 2.917942 2.792299 2.118152 1.088672 12 H 4.677064 3.403129 2.167162 1.092114 2.091184 13 H 2.724121 2.087940 1.091236 2.169577 3.405056 14 H 2.211534 1.090442 2.100388 2.762063 2.884710 15 H 1.100814 2.155582 3.166501 4.470963 4.988806 16 H 1.096535 2.163541 3.312215 4.610879 5.206412 17 H 1.096208 2.162990 2.685171 4.151576 5.077875 6 7 8 9 10 6 C 0.000000 7 O 1.424596 0.000000 8 H 1.952301 0.968624 0.000000 9 H 1.104724 2.089509 2.320126 0.000000 10 H 1.103103 2.092198 2.333734 1.772051 0.000000 11 H 2.192634 2.432578 3.387463 2.848248 2.998587 12 H 2.726142 4.062831 4.662319 2.929668 2.660291 13 H 4.675760 5.768316 6.567245 4.914981 4.879847 14 H 4.315280 4.678727 5.636836 5.013742 4.776263 15 H 6.486642 6.995672 7.950592 6.896097 7.036133 16 H 6.677847 7.177220 8.126424 7.299894 7.001054 17 H 6.545142 7.336507 8.249111 6.944212 6.857637 11 12 13 14 15 11 H 0.000000 12 H 3.071458 0.000000 13 H 3.812924 2.416630 0.000000 14 H 2.397971 3.779014 3.056550 0.000000 15 H 4.564180 5.314408 3.387061 2.650908 0.000000 16 H 4.876540 5.382843 3.586037 2.517990 1.759552 17 H 5.014016 4.710915 2.429427 3.107607 1.768751 16 17 16 H 0.000000 17 H 1.780594 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 -3.540430 -0.567361 -0.041508 2 6 0 -2.057900 -0.394528 0.129435 3 6 0 -1.398766 0.764440 -0.026333 4 6 0 0.050702 0.972681 0.060369 5 6 0 1.008204 0.050202 -0.114586 6 6 0 2.486413 0.321691 -0.015012 7 8 0 3.155649 -0.935341 0.023290 8 1 0 4.107633 -0.762715 0.069761 9 1 0 2.822413 0.918122 -0.882069 10 1 0 2.708856 0.917444 0.886340 11 1 0 0.756436 -0.976156 -0.376140 12 1 0 0.356879 1.999077 0.273626 13 1 0 -1.988121 1.665186 -0.205534 14 1 0 -1.495341 -1.293007 0.385023 15 1 0 -3.766875 -1.114055 -0.969754 16 1 0 -3.978658 -1.151340 0.776608 17 1 0 -4.057760 0.397422 -0.098375 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7529424 0.9016005 0.8281103 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 271.1722991817 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.08D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003336 0.000187 0.000090 Ang= -0.38 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) = -309.824206519 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.000362135 -0.001393032 0.000761413 2 6 -0.000653521 -0.000277970 -0.000671998 3 6 0.000810989 0.001299188 -0.000397838 4 6 0.000206299 0.001047675 0.000070950 5 6 -0.000082355 -0.000344379 0.000103752 6 6 0.000114494 0.000420671 -0.000294271 7 8 -0.000106067 0.000344441 0.000045367 8 1 -0.000009041 -0.000104288 0.000074715 9 1 -0.000445931 -0.000294698 0.000048593 10 1 0.000351785 -0.000303408 -0.000154291 11 1 0.000118452 -0.000522731 -0.000221486 12 1 -0.000030617 0.000464915 0.000128125 13 1 -0.000124436 -0.001307000 -0.000013803 14 1 -0.000398685 -0.001015396 0.000224512 15 1 -0.000357327 0.000754999 0.000165216 16 1 0.000498146 0.000896977 -0.000217325 17 1 -0.000254320 0.000334037 0.000348370 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393032 RMS 0.000523977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116517 RMS 0.000413985 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= 1.10D-04 DEPred=-2.18D-04 R=-5.02D-01 Trust test=-5.02D-01 RLast= 3.88D-01 DXMaxT set to 4.64D-01 ITU= -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00102 0.00301 0.01015 0.01367 0.01534 Eigenvalues --- 0.01632 0.02014 0.02113 0.02684 0.02820 Eigenvalues --- 0.06504 0.06815 0.07129 0.07444 0.11212 Eigenvalues --- 0.13605 0.15013 0.15745 0.15993 0.15997 Eigenvalues --- 0.15999 0.16001 0.16144 0.16702 0.21747 Eigenvalues --- 0.21938 0.21970 0.22001 0.22065 0.29046 Eigenvalues --- 0.30968 0.31595 0.31950 0.33239 0.33357 Eigenvalues --- 0.33828 0.34145 0.34526 0.34565 0.34885 Eigenvalues --- 0.35917 0.41798 0.53656 0.54906 0.56828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-7.26851641D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.32530 0.67470 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05862881 RMS(Int)= 0.00172849 Iteration 2 RMS(Cart)= 0.00200974 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83899 -0.00111 -0.00260 0.00176 -0.00083 2.83815 R2 2.08024 -0.00046 -0.00134 -0.00005 -0.00139 2.07885 R3 2.07215 0.00058 0.00227 -0.00145 0.00082 2.07297 R4 2.07153 -0.00041 -0.00068 0.00068 0.00001 2.07154 R5 2.53669 0.00017 0.00045 0.00048 0.00093 2.53762 R6 2.06064 0.00015 0.00027 -0.00025 0.00001 2.06065 R7 2.77207 -0.00018 0.00061 -0.00068 -0.00007 2.77199 R8 2.06214 0.00018 -0.00019 0.00066 0.00047 2.06261 R9 2.53420 -0.00014 0.00006 -0.00018 -0.00012 2.53408 R10 2.06380 0.00007 -0.00015 0.00029 0.00015 2.06394 R11 2.84636 -0.00029 0.00008 -0.00136 -0.00128 2.84508 R12 2.05729 0.00005 0.00002 0.00010 0.00012 2.05741 R13 2.69210 0.00017 0.00004 0.00051 0.00055 2.69264 R14 2.08763 0.00006 -0.00025 0.00076 0.00051 2.08814 R15 2.08456 -0.00007 0.00029 -0.00083 -0.00055 2.08401 R16 1.83043 0.00007 0.00001 0.00015 0.00016 1.83060 A1 1.93486 0.00022 0.00407 -0.00030 0.00377 1.93863 A2 1.95062 -0.00025 -0.00442 0.00073 -0.00368 1.94694 A3 1.95019 -0.00034 -0.00086 -0.00043 -0.00128 1.94891 A4 1.85713 0.00013 -0.00086 0.00306 0.00220 1.85933 A5 1.87157 0.00049 0.00660 -0.00215 0.00446 1.87604 A6 1.89528 -0.00021 -0.00431 -0.00087 -0.00517 1.89010 A7 2.17813 -0.00019 -0.00030 -0.00071 -0.00099 2.17714 A8 2.02749 0.00018 -0.00145 0.00391 0.00249 2.02997 A9 2.07747 0.00002 0.00181 -0.00331 -0.00148 2.07598 A10 2.21541 -0.00112 0.00186 -0.00777 -0.00592 2.20949 A11 2.05616 0.00062 -0.00061 0.00431 0.00369 2.05985 A12 2.01107 0.00050 -0.00102 0.00361 0.00259 2.01366 A13 2.21448 -0.00107 0.00207 -0.00772 -0.00565 2.20883 A14 2.00642 0.00065 -0.00120 0.00502 0.00382 2.01024 A15 2.06212 0.00042 -0.00081 0.00276 0.00194 2.06406 A16 2.17500 0.00012 -0.00028 0.00111 0.00084 2.17584 A17 2.11149 -0.00029 0.00089 -0.00314 -0.00225 2.10924 A18 1.99629 0.00016 -0.00048 0.00185 0.00138 1.99767 A19 1.87944 0.00016 0.00017 0.00081 0.00098 1.88042 A20 1.92188 -0.00009 0.00051 -0.00220 -0.00170 1.92019 A21 1.92758 -0.00009 -0.00034 0.00042 0.00007 1.92765 A22 1.93329 -0.00012 0.00019 -0.00249 -0.00230 1.93099 A23 1.93890 0.00007 -0.00042 0.00262 0.00220 1.94110 A24 1.86336 0.00007 -0.00010 0.00077 0.00068 1.86403 A25 1.88151 0.00001 0.00012 -0.00013 -0.00000 1.88151 D1 1.87347 0.00066 0.10075 0.01660 0.11735 1.99082 D2 -1.25252 0.00044 0.09136 0.02512 0.11646 -1.13606 D3 -2.34104 0.00081 0.09947 0.02072 0.12020 -2.22084 D4 0.81615 0.00059 0.09008 0.02924 0.11932 0.93547 D5 -0.21314 0.00011 0.09018 0.01981 0.10999 -0.10315 D6 2.94405 -0.00011 0.08078 0.02833 0.10911 3.05316 D7 -3.08206 -0.00062 -0.01975 0.01126 -0.00849 -3.09054 D8 0.09690 -0.00092 -0.03010 0.00588 -0.02422 0.07268 D9 0.04352 -0.00039 -0.01011 0.00257 -0.00755 0.03598 D10 -3.06071 -0.00069 -0.02046 -0.00280 -0.02328 -3.08399 D11 0.40043 0.00006 -0.05134 0.08482 0.03349 0.43392 D12 -2.76116 0.00011 -0.04709 0.08870 0.04161 -2.71955 D13 -2.77769 0.00036 -0.04121 0.09010 0.04888 -2.72881 D14 0.34390 0.00040 -0.03697 0.09398 0.05700 0.40091 D15 3.14018 -0.00012 0.00247 -0.00376 -0.00129 3.13888 D16 0.03094 -0.00011 -0.00342 0.00336 -0.00007 0.03087 D17 0.01915 -0.00017 -0.00190 -0.00776 -0.00966 0.00949 D18 -3.09009 -0.00017 -0.00779 -0.00065 -0.00843 -3.09852 D19 2.92837 -0.00034 0.03154 -0.14878 -0.11725 2.81112 D20 -1.24517 -0.00044 0.03217 -0.15261 -0.12044 -1.36561 D21 0.80847 -0.00047 0.03215 -0.15276 -0.12061 0.68787 D22 -0.24368 -0.00035 0.03710 -0.15556 -0.11846 -0.36214 D23 1.86597 -0.00046 0.03773 -0.15939 -0.12166 1.74431 D24 -2.36358 -0.00048 0.03771 -0.15954 -0.12182 -2.48540 D25 3.12250 -0.00010 0.00209 -0.01297 -0.01088 3.11162 D26 1.02002 -0.00002 0.00125 -0.00931 -0.00806 1.01196 D27 -1.04786 -0.00007 0.00152 -0.01036 -0.00883 -1.05669 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.204770 0.001800 NO RMS Displacement 0.058598 0.001200 NO Predicted change in Energy=-4.190888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015343 0.040485 0.024846 2 6 0 0.039178 0.154700 1.521390 3 6 0 1.133877 -0.068233 2.266498 4 6 0 1.218595 -0.027083 3.730347 5 6 0 0.212056 -0.223031 4.594463 6 6 0 0.348170 -0.174039 6.093046 7 8 0 -0.953455 0.014360 6.641298 8 1 0 -0.870529 0.018622 7.606442 9 1 0 0.794313 -1.114719 6.463301 10 1 0 1.028763 0.640725 6.391628 11 1 0 -0.788257 -0.466702 4.240426 12 1 0 2.213701 0.174811 4.132697 13 1 0 2.070399 -0.285482 1.749710 14 1 0 -0.891927 0.426592 2.019583 15 1 0 -0.671233 -0.786493 -0.285141 16 1 0 -0.421799 0.950126 -0.434162 17 1 0 0.976264 -0.147341 -0.403075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501886 0.000000 3 C 2.521415 1.342852 0.000000 4 C 3.906137 2.510690 1.466875 0.000000 5 C 4.582854 3.101024 2.508613 1.340975 0.000000 6 C 6.082863 4.593864 3.907813 2.522218 1.505549 7 O 6.682677 5.217132 4.847952 3.632238 2.367340 8 H 7.629706 6.154181 5.704400 4.403481 3.209735 9 H 6.591186 5.157920 4.338616 2.971869 2.150973 10 H 6.479688 4.993467 4.186927 2.750349 2.154735 11 H 4.315756 2.909286 2.783841 2.116814 1.088735 12 H 4.675588 3.398217 2.169743 1.092191 2.092388 13 H 2.726120 2.090874 1.091486 2.171466 3.398524 14 H 2.212793 1.090448 2.099929 2.754422 2.875899 15 H 1.100080 2.157333 3.207053 4.502477 4.990815 16 H 1.096969 2.160876 3.278833 4.581371 5.202416 17 H 1.096212 2.161695 2.675392 4.142265 5.056197 6 7 8 9 10 6 C 0.000000 7 O 1.424886 0.000000 8 H 1.952617 0.968710 0.000000 9 H 1.104994 2.088347 2.315801 0.000000 10 H 1.102813 2.093765 2.338824 1.772481 0.000000 11 H 2.193016 2.454158 3.401818 2.804572 3.025826 12 H 2.728529 4.043476 4.647986 3.018156 2.593053 13 H 4.673657 5.758579 6.560705 4.953178 4.846676 14 H 4.300198 4.640470 5.601775 4.996566 4.780133 15 H 6.488109 6.978293 7.935050 6.913540 7.036063 16 H 6.667911 7.156846 8.106810 7.301883 6.985074 17 H 6.526470 7.305693 8.221347 6.936573 6.840452 11 12 13 14 15 11 H 0.000000 12 H 3.071628 0.000000 13 H 3.795843 2.431262 0.000000 14 H 2.396010 3.764780 3.058637 0.000000 15 H 4.538361 5.363231 3.450823 2.613816 0.000000 16 H 4.898312 5.329462 3.536534 2.552640 1.760759 17 H 4.977713 4.712564 2.418821 3.112685 1.771065 16 17 16 H 0.000000 17 H 1.777633 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 -3.532393 -0.570335 -0.040269 2 6 0 -2.049369 -0.396718 0.121465 3 6 0 -1.396572 0.769397 -0.010001 4 6 0 0.053041 0.975031 0.079774 5 6 0 1.005456 0.060284 -0.153376 6 6 0 2.485029 0.319452 -0.051516 7 8 0 3.139097 -0.940519 0.070831 8 1 0 4.093067 -0.776536 0.108910 9 1 0 2.837913 0.855746 -0.950890 10 1 0 2.703864 0.968335 0.812925 11 1 0 0.745253 -0.948418 -0.469855 12 1 0 0.362821 1.985374 0.355682 13 1 0 -1.987029 1.670907 -0.183155 14 1 0 -1.479220 -1.297979 0.348919 15 1 0 -3.764430 -1.194828 -0.915680 16 1 0 -3.976355 -1.072670 0.828005 17 1 0 -4.039817 0.391558 -0.177972 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6584172 0.9063940 0.8321951 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 271.3442657906 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.11D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005540 0.000028 0.000345 Ang= 0.64 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) = -309.824883957 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.000640777 -0.000748619 0.000836079 2 6 0.000449993 -0.001225519 -0.000492511 3 6 -0.000122449 -0.000091221 -0.000716567 4 6 -0.000206346 0.001752688 0.000383743 5 6 0.000131924 0.000088884 0.000586316 6 6 0.000233424 0.000237503 -0.000538195 7 8 -0.000200649 0.000596792 0.000000386 8 1 0.000035750 -0.000166738 0.000075162 9 1 -0.000588654 -0.000365998 0.000079921 10 1 0.000427995 -0.000421593 -0.000264526 11 1 0.000224724 -0.000930644 -0.000091688 12 1 -0.000083688 0.000118271 0.000073415 13 1 -0.000134256 -0.000327691 -0.000086253 14 1 -0.000167746 -0.000091506 -0.000056428 15 1 -0.000254635 0.000584556 0.000215922 16 1 -0.000104733 0.000697042 -0.000415517 17 1 -0.000281432 0.000293792 0.000410740 ------------------------------------------------------------------- Cartesian Forces: Max 0.001752688 RMS 0.000487388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001106374 RMS 0.000340028 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -6.77D-04 DEPred=-4.19D-04 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 7.8015D-01 1.2618D+00 Trust test= 1.62D+00 RLast= 4.21D-01 DXMaxT set to 7.80D-01 ITU= 1 -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- -0.00561 0.00148 0.00360 0.01357 0.01442 Eigenvalues --- 0.01610 0.01889 0.02024 0.02541 0.02780 Eigenvalues --- 0.06496 0.06767 0.06933 0.07449 0.11189 Eigenvalues --- 0.13606 0.14840 0.15477 0.15957 0.15982 Eigenvalues --- 0.15999 0.16000 0.16078 0.16680 0.20605 Eigenvalues --- 0.21825 0.21957 0.21991 0.22026 0.28228 Eigenvalues --- 0.30964 0.31480 0.31833 0.33239 0.33347 Eigenvalues --- 0.33820 0.34129 0.34522 0.34558 0.34884 Eigenvalues --- 0.35680 0.41775 0.53653 0.54551 0.56825 Use linear search instead of GDIIS. RFO step: Lambda=-7.02808894D-03 EMin=-5.61070241D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10266880 RMS(Int)= 0.11078705 Iteration 2 RMS(Cart)= 0.08828479 RMS(Int)= 0.05144552 Iteration 3 RMS(Cart)= 0.07498130 RMS(Int)= 0.00370879 Iteration 4 RMS(Cart)= 0.00424361 RMS(Int)= 0.00124438 Iteration 5 RMS(Cart)= 0.00001010 RMS(Int)= 0.00124436 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00124436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83815 -0.00111 -0.00167 -0.04215 -0.04382 2.79433 R2 2.07885 -0.00035 -0.00277 -0.00342 -0.00620 2.07265 R3 2.07297 0.00079 0.00164 0.02894 0.03058 2.10355 R4 2.07154 -0.00047 0.00001 -0.01358 -0.01356 2.05798 R5 2.53762 -0.00059 0.00187 -0.02305 -0.02118 2.51644 R6 2.06065 0.00009 0.00002 0.00338 0.00340 2.06405 R7 2.77199 0.00033 -0.00015 0.02052 0.02037 2.79237 R8 2.06261 -0.00001 0.00094 -0.00591 -0.00497 2.05764 R9 2.53408 -0.00016 -0.00024 -0.00301 -0.00326 2.53082 R10 2.06394 -0.00003 0.00029 -0.00357 -0.00328 2.06067 R11 2.84508 -0.00066 -0.00257 -0.02752 -0.03009 2.81499 R12 2.05741 0.00003 0.00024 0.00025 0.00049 2.05790 R13 2.69264 0.00024 0.00110 0.00617 0.00726 2.69991 R14 2.08814 0.00010 0.00102 0.00216 0.00318 2.09132 R15 2.08401 -0.00012 -0.00110 -0.00274 -0.00383 2.08018 R16 1.83060 0.00008 0.00032 0.00133 0.00165 1.83225 A1 1.93863 -0.00008 0.00753 -0.00847 -0.00105 1.93758 A2 1.94694 0.00009 -0.00737 0.00742 -0.00004 1.94690 A3 1.94891 -0.00033 -0.00257 -0.00334 -0.00596 1.94295 A4 1.85933 -0.00010 0.00440 -0.04496 -0.04071 1.81861 A5 1.87604 0.00047 0.00893 0.02848 0.03733 1.91337 A6 1.89010 -0.00004 -0.01035 0.02047 0.01009 1.90019 A7 2.17714 0.00018 -0.00198 0.02771 0.02115 2.19829 A8 2.02997 -0.00021 0.00497 -0.03672 -0.03619 1.99378 A9 2.07598 0.00004 -0.00297 0.01125 0.00345 2.07943 A10 2.20949 -0.00042 -0.01184 0.01875 0.00420 2.21369 A11 2.05985 0.00009 0.00739 -0.02909 -0.02434 2.03552 A12 2.01366 0.00033 0.00518 0.00737 0.00971 2.02337 A13 2.20883 -0.00029 -0.01131 0.02595 0.01343 2.22226 A14 2.01024 0.00024 0.00764 -0.01076 -0.00435 2.00589 A15 2.06406 0.00005 0.00388 -0.01626 -0.01358 2.05048 A16 2.17584 0.00001 0.00168 -0.00616 -0.00550 2.17034 A17 2.10924 -0.00010 -0.00450 0.00611 0.00057 2.10981 A18 1.99767 0.00009 0.00276 -0.00221 -0.00047 1.99720 A19 1.88042 0.00015 0.00197 0.00453 0.00651 1.88693 A20 1.92019 -0.00007 -0.00339 -0.00620 -0.00962 1.91056 A21 1.92765 -0.00019 0.00014 -0.01505 -0.01494 1.91271 A22 1.93099 -0.00009 -0.00460 0.00097 -0.00363 1.92736 A23 1.94110 0.00010 0.00440 0.00627 0.01069 1.95178 A24 1.86403 0.00010 0.00135 0.00909 0.01036 1.87440 A25 1.88151 -0.00010 -0.00000 -0.01041 -0.01041 1.87110 D1 1.99082 0.00051 0.23469 -0.03124 0.20255 2.19337 D2 -1.13606 0.00012 0.23292 -0.21211 0.02164 -1.11441 D3 -2.22084 0.00040 0.24041 -0.08859 0.15100 -2.06984 D4 0.93547 0.00002 0.23864 -0.26946 -0.02991 0.90556 D5 -0.10315 0.00019 0.21999 -0.05938 0.15973 0.05659 D6 3.05316 -0.00020 0.21822 -0.24025 -0.02118 3.03199 D7 -3.09054 -0.00062 -0.01697 -0.18280 -0.20000 2.99265 D8 0.07268 -0.00046 -0.04843 -0.00823 -0.05830 0.01438 D9 0.03598 -0.00022 -0.01509 0.00212 -0.01134 0.02463 D10 -3.08399 -0.00006 -0.04656 0.17668 0.13036 -2.95363 D11 0.43392 0.00030 0.06697 0.06873 0.13632 0.57023 D12 -2.71955 0.00011 0.08322 -0.04138 0.04227 -2.67728 D13 -2.72881 0.00014 0.09776 -0.10223 -0.00490 -2.73371 D14 0.40091 -0.00004 0.11401 -0.21233 -0.09894 0.30197 D15 3.13888 -0.00036 -0.00259 -0.15233 -0.15477 2.98411 D16 0.03087 -0.00020 -0.00013 -0.06585 -0.06584 -0.03497 D17 0.00949 -0.00017 -0.01931 -0.03925 -0.05870 -0.04921 D18 -3.09852 -0.00001 -0.01686 0.04723 0.03023 -3.06829 D19 2.81112 -0.00047 -0.23449 -0.28741 -0.52194 2.28918 D20 -1.36561 -0.00053 -0.24088 -0.28710 -0.52804 -1.89365 D21 0.68787 -0.00056 -0.24121 -0.28886 -0.53006 0.15780 D22 -0.36214 -0.00062 -0.23693 -0.36882 -0.60572 -0.96786 D23 1.74431 -0.00068 -0.24331 -0.36851 -0.61182 1.13249 D24 -2.48540 -0.00071 -0.24365 -0.37027 -0.61384 -3.09924 D25 3.11162 -0.00008 -0.02177 -0.03849 -0.06028 3.05134 D26 1.01196 -0.00003 -0.01613 -0.03431 -0.05043 0.96153 D27 -1.05669 -0.00016 -0.01766 -0.05030 -0.06796 -1.12465 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.784998 0.001800 NO RMS Displacement 0.240697 0.001200 NO Predicted change in Energy=-7.327581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031125 0.030464 0.010476 2 6 0 0.020861 0.002829 1.488877 3 6 0 1.092656 -0.051293 2.277294 4 6 0 1.119304 0.095530 3.747396 5 6 0 0.173249 -0.279047 4.618182 6 6 0 0.344436 -0.276643 6.097937 7 8 0 -0.784782 0.381792 6.674652 8 1 0 -0.701609 0.303452 7.637479 9 1 0 0.411817 -1.319160 6.463117 10 1 0 1.288563 0.225322 6.359444 11 1 0 -0.759987 -0.721927 4.273457 12 1 0 2.059712 0.467623 4.155168 13 1 0 2.062444 -0.063356 1.782340 14 1 0 -0.957817 0.195074 1.934115 15 1 0 -0.593148 -0.771349 -0.402256 16 1 0 -0.427993 0.964573 -0.384188 17 1 0 1.043941 -0.056585 -0.380194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478695 0.000000 3 C 2.504396 1.331643 0.000000 4 C 3.892678 2.513181 1.477656 0.000000 5 C 4.620276 3.145668 2.525260 1.339253 0.000000 6 C 6.103251 4.628849 3.899735 2.502794 1.489626 7 O 6.723123 5.261647 4.800947 3.503757 2.362964 8 H 7.666981 6.198197 5.663640 4.300198 3.197004 9 H 6.603256 5.161740 4.426302 3.142774 2.131323 10 H 6.475224 5.037757 4.096199 2.620742 2.128452 11 H 4.400564 2.981423 2.804765 2.115825 1.088994 12 H 4.635164 3.388518 2.175059 1.090458 2.081020 13 H 2.697139 2.063628 1.088859 2.185453 3.414320 14 H 2.169214 1.092248 2.093540 2.759045 2.950986 15 H 1.096800 2.133716 3.246599 4.572044 5.102404 16 H 1.113152 2.152858 3.229217 4.496593 5.189585 17 H 1.089034 2.131583 2.657940 4.131079 5.078519 6 7 8 9 10 6 C 0.000000 7 O 1.428730 0.000000 8 H 1.949592 0.969583 0.000000 9 H 1.106679 2.090415 2.291662 0.000000 10 H 1.100785 2.102997 2.366487 1.779004 0.000000 11 H 2.178706 2.642829 3.517308 2.554295 3.073301 12 H 2.696378 3.800830 4.447284 3.351832 2.347811 13 H 4.649884 5.677989 6.485151 5.119696 4.651034 14 H 4.388143 4.747367 5.710144 4.967964 4.962930 15 H 6.586070 7.172802 8.111985 6.960130 7.089061 16 H 6.644939 7.091837 8.053514 7.266795 6.997831 17 H 6.519503 7.301181 8.213382 6.987459 6.749966 11 12 13 14 15 11 H 0.000000 12 H 3.062634 0.000000 13 H 3.821714 2.431514 0.000000 14 H 2.520427 3.756706 3.035094 0.000000 15 H 4.678950 5.416903 3.510824 2.554523 0.000000 16 H 4.964692 5.200134 3.457276 2.499474 1.743855 17 H 5.035207 4.677189 2.390386 3.070243 1.786459 16 17 16 H 0.000000 17 H 1.791471 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 -3.561079 -0.489265 0.005092 2 6 0 -2.085942 -0.389065 -0.016586 3 6 0 -1.378140 0.738043 0.027228 4 6 0 0.086347 0.858970 0.182538 5 6 0 1.023299 0.015639 -0.269693 6 6 0 2.486570 0.293560 -0.245505 7 8 0 3.145574 -0.844029 0.313847 8 1 0 4.099589 -0.684199 0.247513 9 1 0 2.843887 0.478824 -1.276398 10 1 0 2.679256 1.206466 0.338622 11 1 0 0.746933 -0.897720 -0.794388 12 1 0 0.424934 1.790281 0.637637 13 1 0 -1.942729 1.666390 0.098116 14 1 0 -1.569948 -1.345716 0.091002 15 1 0 -3.928544 -1.069096 -0.850324 16 1 0 -3.919349 -1.056322 0.893459 17 1 0 -4.024950 0.496036 0.005540 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4010913 0.8915704 0.8356984 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 271.8527782276 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.32D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999916 0.012755 -0.000571 0.002322 Ang= 1.49 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) = -309.823838349 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0094 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 -0.006936048 0.003474696 -0.011542112 2 6 -0.015540300 0.011548195 0.005905503 3 6 0.007054000 0.010246726 0.009419624 4 6 0.003973310 -0.007871497 -0.005963630 5 6 -0.001849885 -0.006757887 -0.003746847 6 6 -0.000578185 0.004215731 0.001317419 7 8 0.000878938 -0.000259495 0.002377813 8 1 -0.000900146 0.000091027 0.000420325 9 1 -0.000319711 0.001139526 -0.000475748 10 1 0.000662620 0.000324431 0.001630092 11 1 -0.000463103 0.000731869 -0.001718240 12 1 0.000619174 0.000990386 -0.000287124 13 1 0.003106840 -0.003679455 0.001771004 14 1 0.000235635 -0.004828042 0.002750026 15 1 0.001776423 -0.003239643 -0.002041854 16 1 0.005715547 -0.005065214 0.004451272 17 1 0.002564892 -0.001061354 -0.004267524 ------------------------------------------------------------------- Cartesian Forces: Max 0.015540300 RMS 0.004929910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013309130 RMS 0.003338529 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 1.05D-03 DEPred=-7.33D-03 R=-1.43D-01 Trust test=-1.43D-01 RLast= 1.48D+00 DXMaxT set to 3.90D-01 ITU= -1 1 -1 1 1 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00237 0.00563 0.01359 0.01604 Eigenvalues --- 0.01736 0.02033 0.02339 0.02589 0.02995 Eigenvalues --- 0.06503 0.06709 0.07068 0.07533 0.11183 Eigenvalues --- 0.13614 0.14990 0.15667 0.15917 0.15946 Eigenvalues --- 0.15975 0.16002 0.16330 0.16733 0.20265 Eigenvalues --- 0.21867 0.21993 0.22022 0.22316 0.30903 Eigenvalues --- 0.31041 0.31684 0.31800 0.33239 0.33509 Eigenvalues --- 0.33833 0.34122 0.34539 0.34570 0.34884 Eigenvalues --- 0.36133 0.41797 0.53650 0.55742 0.56848 RFO step: Lambda=-2.18840248D-03 EMin= 4.17762686D-04 Quartic linear search produced a step of -0.57079. Iteration 1 RMS(Cart)= 0.11544842 RMS(Int)= 0.00963204 Iteration 2 RMS(Cart)= 0.01673799 RMS(Int)= 0.00054690 Iteration 3 RMS(Cart)= 0.00019764 RMS(Int)= 0.00053720 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00053720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79433 0.01331 0.02501 0.01892 0.04394 2.83826 R2 2.07265 0.00213 0.00354 0.00071 0.00424 2.07690 R3 2.10355 -0.00819 -0.01746 -0.01147 -0.02892 2.07463 R4 2.05798 0.00400 0.00774 0.00546 0.01320 2.07117 R5 2.51644 0.01265 0.01209 0.01045 0.02254 2.53898 R6 2.06405 0.00006 -0.00194 -0.00108 -0.00302 2.06103 R7 2.79237 -0.00711 -0.01163 -0.00835 -0.01998 2.77239 R8 2.05764 0.00200 0.00283 0.00358 0.00641 2.06406 R9 2.53082 0.00183 0.00186 0.00084 0.00270 2.53352 R10 2.06067 0.00076 0.00187 0.00158 0.00345 2.06412 R11 2.81499 0.00521 0.01717 0.00453 0.02170 2.83669 R12 2.05790 0.00064 -0.00028 0.00069 0.00041 2.05831 R13 2.69991 0.00107 -0.00415 0.00093 -0.00321 2.69670 R14 2.09132 -0.00125 -0.00182 0.00046 -0.00135 2.08997 R15 2.08018 0.00110 0.00219 -0.00062 0.00157 2.08175 R16 1.83225 0.00033 -0.00094 0.00030 -0.00064 1.83160 A1 1.93758 0.00191 0.00060 0.00439 0.00497 1.94255 A2 1.94690 -0.00296 0.00002 -0.00533 -0.00535 1.94154 A3 1.94295 0.00346 0.00340 0.00146 0.00486 1.94780 A4 1.81861 0.00236 0.02324 0.01979 0.04298 1.86159 A5 1.91337 -0.00364 -0.02131 -0.00838 -0.02966 1.88371 A6 1.90019 -0.00137 -0.00576 -0.01138 -0.01717 1.88303 A7 2.19829 -0.00279 -0.01207 -0.00689 -0.02038 2.17791 A8 1.99378 0.00454 0.02066 0.02256 0.04180 2.03558 A9 2.07943 -0.00127 -0.00197 -0.00636 -0.00974 2.06969 A10 2.21369 -0.00193 -0.00239 -0.01922 -0.02324 2.19045 A11 2.03552 0.00414 0.01389 0.02254 0.03481 2.07033 A12 2.02337 -0.00171 -0.00554 0.00619 -0.00098 2.02238 A13 2.22226 -0.00226 -0.00767 -0.02111 -0.02939 2.19287 A14 2.00589 0.00072 0.00248 0.01367 0.01555 2.02143 A15 2.05048 0.00175 0.00775 0.01124 0.01838 2.06886 A16 2.17034 -0.00067 0.00314 0.00308 0.00613 2.17646 A17 2.10981 -0.00134 -0.00033 -0.00876 -0.00919 2.10063 A18 1.99720 0.00221 0.00027 0.00772 0.00791 2.00511 A19 1.88693 0.00329 -0.00371 0.00494 0.00120 1.88813 A20 1.91056 -0.00146 0.00549 -0.00501 0.00049 1.91106 A21 1.91271 0.00097 0.00853 0.00485 0.01338 1.92609 A22 1.92736 -0.00118 0.00207 -0.00793 -0.00587 1.92149 A23 1.95178 -0.00162 -0.00610 0.00357 -0.00259 1.94920 A24 1.87440 -0.00005 -0.00591 -0.00061 -0.00650 1.86789 A25 1.87110 0.00158 0.00594 0.00340 0.00935 1.88044 D1 2.19337 -0.00260 -0.11561 0.08417 -0.03195 2.16142 D2 -1.11441 0.00077 -0.01235 0.14960 0.13769 -0.97672 D3 -2.06984 -0.00031 -0.08619 0.10815 0.02150 -2.04834 D4 0.90556 0.00306 0.01707 0.17358 0.19114 1.09670 D5 0.05659 -0.00171 -0.09117 0.09079 -0.00083 0.05576 D6 3.03199 0.00166 0.01209 0.15623 0.16881 -3.08239 D7 2.99265 0.00419 0.11416 0.06675 0.18056 -3.10998 D8 0.01438 0.00052 0.03328 -0.00689 0.02533 0.03972 D9 0.02463 0.00019 0.00647 -0.00405 0.00347 0.02811 D10 -2.95363 -0.00349 -0.07441 -0.07769 -0.15176 -3.10538 D11 0.57023 -0.00348 -0.07781 0.09262 0.01516 0.58539 D12 -2.67728 -0.00096 -0.02413 0.13750 0.11374 -2.56354 D13 -2.73371 0.00065 0.00280 0.16717 0.16960 -2.56411 D14 0.30197 0.00317 0.05647 0.21204 0.26817 0.57014 D15 2.98411 0.00408 0.08834 0.04658 0.13473 3.11884 D16 -0.03497 0.00189 0.03758 0.02473 0.06248 0.02751 D17 -0.04921 0.00157 0.03350 0.00064 0.03397 -0.01523 D18 -3.06829 -0.00062 -0.01726 -0.02121 -0.03828 -3.10656 D19 2.28918 -0.00055 0.29792 -0.24560 0.05221 2.34139 D20 -1.89365 -0.00086 0.30140 -0.25518 0.04611 -1.84755 D21 0.15780 -0.00121 0.30255 -0.25602 0.04637 0.20417 D22 -0.96786 0.00130 0.34574 -0.22603 0.11986 -0.84801 D23 1.13249 0.00099 0.34922 -0.23561 0.11375 1.24624 D24 -3.09924 0.00064 0.35037 -0.23645 0.11401 -2.98523 D25 3.05134 -0.00116 0.03440 -0.02670 0.00772 3.05906 D26 0.96153 -0.00071 0.02878 -0.01896 0.00984 0.97137 D27 -1.12465 0.00121 0.03879 -0.01520 0.02356 -1.10109 Item Value Threshold Converged? Maximum Force 0.013309 0.000450 NO RMS Force 0.003339 0.000300 NO Maximum Displacement 0.345204 0.001800 NO RMS Displacement 0.126462 0.001200 NO Predicted change in Energy=-2.427671D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024032 0.026153 0.038604 2 6 0 0.027628 0.143332 1.535079 3 6 0 1.140176 0.009875 2.276433 4 6 0 1.202524 0.083955 3.740318 5 6 0 0.245652 -0.326730 4.584805 6 6 0 0.343294 -0.266390 6.081522 7 8 0 -0.881499 0.263848 6.586639 8 1 0 -0.841203 0.229849 7.554446 9 1 0 0.510646 -1.283704 6.481795 10 1 0 1.207537 0.345705 6.384809 11 1 0 -0.666445 -0.783598 4.203058 12 1 0 2.119200 0.507623 4.156607 13 1 0 2.090934 -0.161840 1.766937 14 1 0 -0.915814 0.348925 2.042196 15 1 0 -0.746130 -0.739849 -0.277176 16 1 0 -0.343491 0.969405 -0.423444 17 1 0 0.953794 -0.239259 -0.379331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501945 0.000000 3 C 2.522603 1.343570 0.000000 4 C 3.900060 2.499397 1.467084 0.000000 5 C 4.567844 3.093432 2.498410 1.340680 0.000000 6 C 6.061136 4.575769 3.897440 2.518383 1.501112 7 O 6.608215 5.134130 4.767551 3.532287 2.372044 8 H 7.562880 6.082363 5.641956 4.329628 3.210889 9 H 6.596690 5.171048 4.444628 3.140841 2.141166 10 H 6.472495 4.995300 4.122629 2.657417 2.148815 11 H 4.290813 2.908445 2.757782 2.111828 1.089211 12 H 4.667248 3.373394 2.177451 1.092285 2.095157 13 H 2.737802 2.098599 1.092251 2.178054 3.372333 14 H 2.216719 1.090651 2.096883 2.727854 2.875826 15 H 1.099046 2.159394 3.262079 4.540503 4.979273 16 H 1.097846 2.157762 3.226655 4.528918 5.206689 17 H 1.096018 2.160816 2.673928 4.139788 5.015154 6 7 8 9 10 6 C 0.000000 7 O 1.427030 0.000000 8 H 1.954174 0.969243 0.000000 9 H 1.105962 2.084221 2.295413 0.000000 10 H 1.101617 2.100359 2.361951 1.774835 0.000000 11 H 2.194471 2.612441 3.505626 2.613100 3.089850 12 H 2.730977 3.868938 4.515137 3.347059 2.412930 13 H 4.656266 5.678564 6.499701 5.097624 4.728924 14 H 4.275526 4.545368 5.514041 4.940679 4.833934 15 H 6.468698 6.938133 7.892000 6.896300 7.026897 16 H 6.656834 7.066012 8.027540 7.313575 7.010491 17 H 6.489690 7.221229 8.147816 6.954301 6.794127 11 12 13 14 15 11 H 0.000000 12 H 3.070705 0.000000 13 H 3.731542 2.481834 0.000000 14 H 2.452370 3.702328 3.062219 0.000000 15 H 4.481157 5.424457 3.544211 2.567822 0.000000 16 H 4.958008 5.220628 3.464665 2.606133 1.762119 17 H 4.890785 4.742440 2.430134 3.115316 1.775041 16 17 16 H 0.000000 17 H 1.773629 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 -3.516662 -0.555814 -0.047616 2 6 0 -2.030488 -0.397595 0.101020 3 6 0 -1.376369 0.775193 0.057711 4 6 0 0.077066 0.944531 0.163468 5 6 0 0.999044 0.086190 -0.295479 6 6 0 2.482643 0.294108 -0.200402 7 8 0 3.074472 -0.922102 0.254556 8 1 0 4.036565 -0.805308 0.241644 9 1 0 2.882377 0.561930 -1.196212 10 1 0 2.709338 1.134518 0.474788 11 1 0 0.695766 -0.818619 -0.820571 12 1 0 0.414870 1.858853 0.656408 13 1 0 -1.956052 1.693617 -0.058382 14 1 0 -1.454204 -1.311278 0.251359 15 1 0 -3.764808 -1.245120 -0.866874 16 1 0 -3.965118 -0.974531 0.862785 17 1 0 -4.005914 0.403071 -0.253598 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5040980 0.9182363 0.8496954 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 271.9275380736 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.36D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999949 0.009794 0.000108 0.002449 Ang= 1.16 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003612 0.000913 -0.000020 Ang= -0.43 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -309.826487151 A.U. after 12 cycles NFock= 12 Conv=0.76D-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 0.000734318 -0.000126591 0.000905407 2 6 0.002187509 -0.002017592 0.000014984 3 6 -0.001718833 -0.000780398 -0.001634743 4 6 -0.000760920 0.001527836 0.000852283 5 6 0.000473140 -0.000873280 0.002159246 6 6 0.000226875 -0.000509576 -0.001050136 7 8 -0.000556266 0.001197801 0.000019974 8 1 0.000102760 -0.000448284 0.000141277 9 1 -0.000221428 0.000280945 -0.000403301 10 1 0.000294410 0.000272496 -0.000359503 11 1 0.000282937 -0.000287271 -0.000214002 12 1 0.000090660 -0.001063572 0.000177544 13 1 -0.000363572 0.001068153 -0.000200406 14 1 0.000153535 0.000876274 -0.000476965 15 1 0.000114453 0.000323855 0.000211826 16 1 -0.000760376 0.000366346 -0.000455393 17 1 -0.000279200 0.000192859 0.000311908 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187509 RMS 0.000825248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002101342 RMS 0.000572144 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 11 13 DE= -1.60D-03 DEPred=-2.43D-03 R= 6.60D-01 TightC=F SS= 1.41D+00 RLast= 1.30D+00 DXNew= 6.5602D-01 3.9027D+00 Trust test= 6.60D-01 RLast= 1.30D+00 DXMaxT set to 6.56D-01 ITU= 1 -1 1 -1 1 1 1 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00246 0.00626 0.01360 0.01557 Eigenvalues --- 0.01704 0.02017 0.02432 0.02580 0.02929 Eigenvalues --- 0.06473 0.06783 0.07009 0.07484 0.11267 Eigenvalues --- 0.13634 0.15020 0.15739 0.15951 0.15995 Eigenvalues --- 0.16000 0.16045 0.16385 0.16701 0.20765 Eigenvalues --- 0.21820 0.21935 0.22038 0.22111 0.30629 Eigenvalues --- 0.30977 0.31793 0.31875 0.33239 0.33421 Eigenvalues --- 0.33834 0.34128 0.34539 0.34587 0.34884 Eigenvalues --- 0.36215 0.41747 0.53651 0.55977 0.56841 RFO step: Lambda=-4.22464885D-04 EMin= 8.77172597D-04 Quartic linear search produced a step of 0.05259. Iteration 1 RMS(Cart)= 0.07008990 RMS(Int)= 0.00288892 Iteration 2 RMS(Cart)= 0.00309520 RMS(Int)= 0.00003291 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00003267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83826 -0.00102 0.00001 -0.00447 -0.00446 2.83380 R2 2.07690 -0.00036 -0.00010 -0.00076 -0.00086 2.07603 R3 2.07463 0.00073 0.00009 0.00383 0.00392 2.07855 R4 2.07117 -0.00041 -0.00002 -0.00203 -0.00205 2.06912 R5 2.53898 -0.00210 0.00007 -0.00342 -0.00334 2.53563 R6 2.06103 -0.00019 0.00002 0.00029 0.00031 2.06134 R7 2.77239 0.00132 0.00002 0.00384 0.00386 2.77625 R8 2.06406 -0.00039 0.00008 -0.00102 -0.00095 2.06311 R9 2.53352 -0.00013 -0.00003 -0.00027 -0.00030 2.53322 R10 2.06412 -0.00027 0.00001 -0.00098 -0.00097 2.06315 R11 2.83669 -0.00162 -0.00044 -0.00760 -0.00804 2.82865 R12 2.05831 -0.00004 0.00005 0.00039 0.00044 2.05875 R13 2.69670 0.00073 0.00021 0.00352 0.00373 2.70043 R14 2.08997 -0.00044 0.00010 -0.00128 -0.00119 2.08878 R15 2.08175 0.00028 -0.00012 0.00065 0.00053 2.08229 R16 1.83160 0.00016 0.00005 0.00071 0.00076 1.83237 A1 1.94255 -0.00027 0.00021 -0.00152 -0.00132 1.94123 A2 1.94154 0.00035 -0.00028 -0.00028 -0.00057 1.94097 A3 1.94780 -0.00016 -0.00006 0.00127 0.00121 1.94902 A4 1.86159 -0.00029 0.00012 -0.00691 -0.00680 1.85480 A5 1.88371 0.00023 0.00040 0.00472 0.00512 1.88883 A6 1.88303 0.00016 -0.00037 0.00262 0.00225 1.88527 A7 2.17791 0.00043 0.00004 0.00430 0.00423 2.18214 A8 2.03558 -0.00058 0.00029 -0.00572 -0.00555 2.03003 A9 2.06969 0.00015 -0.00033 0.00150 0.00105 2.07074 A10 2.19045 0.00090 -0.00100 0.00417 0.00309 2.19354 A11 2.07033 -0.00083 0.00055 -0.00433 -0.00385 2.06648 A12 2.02238 -0.00007 0.00046 0.00000 0.00039 2.02277 A13 2.19287 0.00130 -0.00084 0.00747 0.00660 2.19947 A14 2.02143 -0.00037 0.00059 -0.00215 -0.00159 2.01984 A15 2.06886 -0.00094 0.00025 -0.00541 -0.00519 2.06368 A16 2.17646 -0.00084 0.00003 -0.00492 -0.00492 2.17154 A17 2.10063 0.00016 -0.00045 -0.00022 -0.00071 2.09992 A18 2.00511 0.00069 0.00039 0.00580 0.00615 2.01126 A19 1.88813 0.00045 0.00041 0.00594 0.00635 1.89448 A20 1.91106 -0.00038 -0.00048 -0.00489 -0.00537 1.90568 A21 1.92609 -0.00044 -0.00008 -0.00469 -0.00478 1.92131 A22 1.92149 0.00018 -0.00050 0.00036 -0.00013 1.92136 A23 1.94920 -0.00013 0.00043 -0.00025 0.00018 1.94938 A24 1.86789 0.00030 0.00020 0.00326 0.00345 1.87134 A25 1.88044 -0.00049 -0.00006 -0.00302 -0.00308 1.87736 D1 2.16142 0.00014 0.00897 -0.01981 -0.01086 2.15056 D2 -0.97672 -0.00029 0.00838 -0.04813 -0.03974 -1.01646 D3 -2.04834 -0.00018 0.00907 -0.02969 -0.02064 -2.06898 D4 1.09670 -0.00061 0.00848 -0.05801 -0.04951 1.04719 D5 0.05576 0.00015 0.00836 -0.02567 -0.01733 0.03842 D6 -3.08239 -0.00028 0.00776 -0.05399 -0.04620 -3.12859 D7 -3.10998 -0.00046 -0.00102 -0.03122 -0.03225 3.14096 D8 0.03972 0.00009 -0.00173 -0.00714 -0.00892 0.03080 D9 0.02811 -0.00002 -0.00041 -0.00240 -0.00278 0.02533 D10 -3.10538 0.00053 -0.00113 0.02167 0.02056 -3.08482 D11 0.58539 0.00007 0.00797 -0.02735 -0.01936 0.56603 D12 -2.56354 -0.00022 0.00820 -0.04198 -0.03377 -2.59732 D13 -2.56411 -0.00047 0.00866 -0.05085 -0.04220 -2.60630 D14 0.57014 -0.00076 0.00890 -0.06549 -0.05661 0.51353 D15 3.11884 0.00026 -0.00105 0.00815 0.00709 3.12593 D16 0.02751 0.00001 -0.00018 -0.00866 -0.00882 0.01869 D17 -0.01523 0.00056 -0.00130 0.02313 0.02181 0.00658 D18 -3.10656 0.00030 -0.00042 0.00632 0.00590 -3.10066 D19 2.34139 -0.00050 -0.02470 -0.10547 -0.13018 2.21121 D20 -1.84755 -0.00023 -0.02534 -0.10433 -0.12970 -1.97724 D21 0.20417 -0.00036 -0.02544 -0.10608 -0.13152 0.07265 D22 -0.84801 -0.00027 -0.02555 -0.08962 -0.11516 -0.96317 D23 1.24624 0.00000 -0.02619 -0.08848 -0.11467 1.13157 D24 -2.98523 -0.00013 -0.02629 -0.09023 -0.11650 -3.10172 D25 3.05906 -0.00013 -0.00276 -0.02571 -0.02847 3.03059 D26 0.97137 -0.00005 -0.00213 -0.02359 -0.02573 0.94564 D27 -1.10109 -0.00046 -0.00233 -0.02774 -0.03007 -1.13116 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.208041 0.001800 NO RMS Displacement 0.070068 0.001200 NO Predicted change in Energy=-2.644494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014999 0.033228 0.034244 2 6 0 0.021912 0.103294 1.531735 3 6 0 1.132209 0.013479 2.279799 4 6 0 1.185090 0.080954 3.746422 5 6 0 0.238719 -0.354202 4.590235 6 6 0 0.338510 -0.284750 6.082144 7 8 0 -0.825518 0.373939 6.585357 8 1 0 -0.796069 0.321480 7.553136 9 1 0 0.400706 -1.310120 6.490204 10 1 0 1.262109 0.239697 6.375578 11 1 0 -0.666348 -0.823849 4.206604 12 1 0 2.095500 0.510965 4.168568 13 1 0 2.093126 -0.091734 1.772366 14 1 0 -0.934242 0.262464 2.032050 15 1 0 -0.679194 -0.771280 -0.310010 16 1 0 -0.409276 0.964599 -0.398100 17 1 0 0.980538 -0.140865 -0.387035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499584 0.000000 3 C 2.521705 1.341800 0.000000 4 C 3.901635 2.501663 1.469127 0.000000 5 C 4.579468 3.100117 2.504322 1.340522 0.000000 6 C 6.066562 4.577885 3.895732 2.511181 1.496855 7 O 6.609849 5.131323 4.743465 3.491122 2.375563 8 H 7.564846 6.080621 5.623273 4.298129 3.210313 9 H 6.607331 5.169878 4.473760 3.174694 2.133050 10 H 6.471951 5.001950 4.104078 2.635070 2.141843 11 H 4.308993 2.913454 2.765593 2.111458 1.089443 12 H 4.666376 3.379178 2.177813 1.091771 2.091400 13 H 2.735119 2.094246 1.091750 2.179736 3.383505 14 H 2.211060 1.090816 2.096090 2.731956 2.881046 15 H 1.098590 2.156027 3.256400 4.544942 5.002891 16 H 1.099921 2.156857 3.232947 4.527681 5.200251 17 H 1.094933 2.158763 2.675599 4.144456 5.036767 6 7 8 9 10 6 C 0.000000 7 O 1.429005 0.000000 8 H 1.954124 0.969647 0.000000 9 H 1.105335 2.085362 2.285653 0.000000 10 H 1.101899 2.102430 2.372641 1.776819 0.000000 11 H 2.194998 2.668051 3.539474 2.567079 3.091039 12 H 2.716974 3.793677 4.455600 3.402745 2.374663 13 H 4.657265 5.648028 6.475762 5.158173 4.689350 14 H 4.280491 4.555969 5.523130 4.912255 4.867311 15 H 6.490921 6.991353 7.939574 6.906478 7.034758 16 H 6.641808 7.020741 7.986573 7.299257 7.014394 17 H 6.502552 7.220880 8.149626 6.999984 6.779163 11 12 13 14 15 11 H 0.000000 12 H 3.067731 0.000000 13 H 3.751826 2.470837 0.000000 14 H 2.445512 3.715615 3.059060 0.000000 15 H 4.516938 5.422244 3.533246 2.572726 0.000000 16 H 4.946507 5.228206 3.476892 2.583449 1.758946 17 H 4.927496 4.735139 2.429666 3.111435 1.777095 16 17 16 H 0.000000 17 H 1.775882 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 -3.524438 -0.536327 -0.031434 2 6 0 -2.034141 -0.397453 0.060657 3 6 0 -1.368984 0.767710 0.080377 4 6 0 0.089373 0.920442 0.170930 5 6 0 1.002954 0.080981 -0.336685 6 6 0 2.483076 0.281963 -0.239630 7 8 0 3.066277 -0.897325 0.318233 8 1 0 4.029591 -0.793177 0.280913 9 1 0 2.891719 0.466074 -1.250017 10 1 0 2.704784 1.173165 0.369293 11 1 0 0.689601 -0.803308 -0.890515 12 1 0 0.440986 1.816417 0.686256 13 1 0 -1.944871 1.694883 0.055422 14 1 0 -1.466031 -1.325293 0.139684 15 1 0 -3.814144 -1.148224 -0.896624 16 1 0 -3.932371 -1.043538 0.855220 17 1 0 -4.016523 0.437709 -0.120784 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6103691 0.9160292 0.8523424 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 272.0278177320 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.34D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000212 0.000908 Ang= -0.11 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) = -309.826744057 A.U. after 12 cycles NFock= 12 Conv=0.54D-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 -0.000550881 0.000531473 -0.000135977 2 6 -0.000074338 0.000440508 0.000223087 3 6 0.000042284 0.000339411 0.000419803 4 6 0.000044462 -0.000371682 -0.000834823 5 6 -0.000710485 -0.000364989 0.000094984 6 6 0.000264667 -0.000601902 0.000432588 7 8 0.000087644 0.000634800 -0.000088090 8 1 -0.000028435 -0.000373905 -0.000043457 9 1 0.000056420 0.000376253 0.000207658 10 1 -0.000071083 0.000280166 0.000024132 11 1 0.000165536 0.000053645 -0.000181903 12 1 0.000157885 -0.000426208 -0.000033884 13 1 -0.000065065 0.000412965 0.000061692 14 1 0.000111105 0.000071078 -0.000163822 15 1 0.000277964 -0.000333017 -0.000145738 16 1 0.000174890 -0.000455713 0.000323067 17 1 0.000117429 -0.000212885 -0.000159319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834823 RMS 0.000319739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000724611 RMS 0.000261091 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -2.57D-04 DEPred=-2.64D-04 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 1.1033D+00 9.9354D-01 Trust test= 9.71D-01 RLast= 3.31D-01 DXMaxT set to 9.94D-01 ITU= 1 1 -1 1 -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00132 0.00235 0.00431 0.01333 0.01577 Eigenvalues --- 0.01677 0.02016 0.02350 0.02661 0.02932 Eigenvalues --- 0.06438 0.06725 0.07049 0.07514 0.11403 Eigenvalues --- 0.13666 0.14959 0.15686 0.15858 0.15978 Eigenvalues --- 0.15997 0.16023 0.16340 0.16708 0.19885 Eigenvalues --- 0.21852 0.21916 0.22025 0.22168 0.30645 Eigenvalues --- 0.30980 0.31740 0.32393 0.33237 0.33408 Eigenvalues --- 0.33816 0.34122 0.34537 0.34564 0.34885 Eigenvalues --- 0.36418 0.41749 0.53654 0.55563 0.56922 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-1.30123947D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.06456 -0.06456 Iteration 1 RMS(Cart)= 0.03458167 RMS(Int)= 0.00079494 Iteration 2 RMS(Cart)= 0.00100453 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83380 0.00014 -0.00029 -0.00177 -0.00206 2.83174 R2 2.07603 0.00012 -0.00006 0.00031 0.00025 2.07629 R3 2.07855 -0.00058 0.00025 -0.00046 -0.00021 2.07834 R4 2.06912 0.00020 -0.00013 -0.00025 -0.00038 2.06874 R5 2.53563 -0.00001 -0.00022 -0.00119 -0.00140 2.53423 R6 2.06134 -0.00016 0.00002 -0.00033 -0.00031 2.06104 R7 2.77625 -0.00046 0.00025 -0.00048 -0.00023 2.77602 R8 2.06311 -0.00013 -0.00006 -0.00084 -0.00090 2.06221 R9 2.53322 0.00044 -0.00002 0.00083 0.00081 2.53403 R10 2.06315 -0.00005 -0.00006 -0.00042 -0.00048 2.06266 R11 2.82865 0.00057 -0.00052 0.00091 0.00039 2.82904 R12 2.05875 -0.00010 0.00003 -0.00028 -0.00025 2.05850 R13 2.70043 0.00003 0.00024 0.00049 0.00073 2.70116 R14 2.08878 -0.00027 -0.00008 -0.00123 -0.00131 2.08747 R15 2.08229 0.00008 0.00003 0.00051 0.00054 2.08283 R16 1.83237 -0.00002 0.00005 0.00002 0.00007 1.83244 A1 1.94123 0.00014 -0.00009 -0.00019 -0.00027 1.94096 A2 1.94097 -0.00011 -0.00004 0.00057 0.00054 1.94151 A3 1.94902 0.00007 0.00008 -0.00008 -0.00001 1.94901 A4 1.85480 0.00013 -0.00044 -0.00067 -0.00111 1.85368 A5 1.88883 -0.00032 0.00033 -0.00189 -0.00156 1.88728 A6 1.88527 0.00007 0.00015 0.00224 0.00238 1.88765 A7 2.18214 -0.00025 0.00027 -0.00001 0.00025 2.18239 A8 2.03003 0.00003 -0.00036 -0.00282 -0.00319 2.02684 A9 2.07074 0.00022 0.00007 0.00287 0.00293 2.07367 A10 2.19354 0.00047 0.00020 0.00541 0.00560 2.19914 A11 2.06648 -0.00021 -0.00025 -0.00340 -0.00366 2.06282 A12 2.02277 -0.00025 0.00003 -0.00213 -0.00212 2.02065 A13 2.19947 0.00072 0.00043 0.00736 0.00778 2.20725 A14 2.01984 -0.00039 -0.00010 -0.00401 -0.00411 2.01573 A15 2.06368 -0.00034 -0.00033 -0.00344 -0.00378 2.05990 A16 2.17154 -0.00049 -0.00032 -0.00354 -0.00388 2.16766 A17 2.09992 0.00000 -0.00005 0.00064 0.00057 2.10049 A18 2.01126 0.00049 0.00040 0.00323 0.00360 2.01486 A19 1.89448 -0.00021 0.00041 -0.00073 -0.00032 1.89416 A20 1.90568 0.00035 -0.00035 0.00410 0.00375 1.90943 A21 1.92131 0.00008 -0.00031 -0.00122 -0.00154 1.91977 A22 1.92136 -0.00000 -0.00001 0.00124 0.00123 1.92259 A23 1.94938 -0.00017 0.00001 -0.00395 -0.00394 1.94544 A24 1.87134 -0.00004 0.00022 0.00077 0.00099 1.87234 A25 1.87736 -0.00030 -0.00020 -0.00275 -0.00295 1.87441 D1 2.15056 -0.00034 -0.00070 -0.04128 -0.04198 2.10858 D2 -1.01646 -0.00013 -0.00257 -0.03954 -0.04211 -1.05857 D3 -2.06898 -0.00015 -0.00133 -0.04187 -0.04321 -2.11219 D4 1.04719 0.00006 -0.00320 -0.04014 -0.04333 1.00385 D5 0.03842 -0.00008 -0.00112 -0.03868 -0.03980 -0.00137 D6 -3.12859 0.00013 -0.00298 -0.03694 -0.03992 3.11467 D7 3.14096 0.00037 -0.00208 0.00470 0.00262 -3.13961 D8 0.03080 0.00028 -0.00058 0.00970 0.00912 0.03993 D9 0.02533 0.00016 -0.00018 0.00301 0.00283 0.02816 D10 -3.08482 0.00007 0.00133 0.00801 0.00934 -3.07548 D11 0.56603 -0.00031 -0.00125 -0.05212 -0.05337 0.51266 D12 -2.59732 -0.00026 -0.00218 -0.05693 -0.05911 -2.65642 D13 -2.60630 -0.00022 -0.00272 -0.05704 -0.05977 -2.66607 D14 0.51353 -0.00017 -0.00365 -0.06185 -0.06551 0.44803 D15 3.12593 0.00034 0.00046 0.01243 0.01289 3.13881 D16 0.01869 0.00016 -0.00057 0.00014 -0.00043 0.01826 D17 0.00658 0.00029 0.00141 0.01735 0.01875 0.02533 D18 -3.10066 0.00011 0.00038 0.00505 0.00544 -3.09522 D19 2.21121 -0.00021 -0.00840 0.01781 0.00940 2.22061 D20 -1.97724 -0.00013 -0.00837 0.02129 0.01291 -1.96433 D21 0.07265 0.00009 -0.00849 0.02394 0.01544 0.08810 D22 -0.96317 -0.00005 -0.00743 0.02951 0.02208 -0.94109 D23 1.13157 0.00003 -0.00740 0.03299 0.02559 1.15716 D24 -3.10172 0.00025 -0.00752 0.03564 0.02812 -3.07360 D25 3.03059 -0.00005 -0.00184 -0.01373 -0.01557 3.01502 D26 0.94564 -0.00035 -0.00166 -0.01901 -0.02067 0.92497 D27 -1.13116 -0.00019 -0.00194 -0.01827 -0.02020 -1.15136 Item Value Threshold Converged? Maximum Force 0.000725 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.127844 0.001800 NO RMS Displacement 0.034663 0.001200 NO Predicted change in Energy=-6.694984D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010080 0.038153 0.031015 2 6 0 0.020336 0.091125 1.528263 3 6 0 1.128622 0.012079 2.279187 4 6 0 1.182695 0.059277 3.746436 5 6 0 0.226896 -0.350936 4.592797 6 6 0 0.337471 -0.282080 6.084180 7 8 0 -0.812287 0.397119 6.593991 8 1 0 -0.782835 0.331264 7.560989 9 1 0 0.388548 -1.305806 6.496017 10 1 0 1.269439 0.232468 6.369640 11 1 0 -0.696575 -0.785035 4.211543 12 1 0 2.110651 0.447631 4.170092 13 1 0 2.091535 -0.061341 1.770972 14 1 0 -0.941644 0.227727 2.023700 15 1 0 -0.624843 -0.800157 -0.324647 16 1 0 -0.459444 0.949023 -0.390852 17 1 0 0.994289 -0.073212 -0.390026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498493 0.000000 3 C 2.520238 1.341057 0.000000 4 C 3.902245 2.504474 1.469004 0.000000 5 C 4.584474 3.103136 2.509518 1.340952 0.000000 6 C 6.071585 4.582166 3.897490 2.509179 1.497062 7 O 6.621559 5.142811 4.746885 3.493231 2.375767 8 H 7.575194 6.090693 5.626098 4.299778 3.208600 9 H 6.615239 5.173546 4.479530 3.170854 2.135452 10 H 6.469397 5.001917 4.098806 2.630345 2.141128 11 H 4.315753 2.912321 2.775020 2.112071 1.089310 12 H 4.668739 3.387591 2.174766 1.091514 2.089239 13 H 2.730226 2.090937 1.091272 2.177843 3.394619 14 H 2.207836 1.090653 2.097088 2.740258 2.881076 15 H 1.098724 2.154974 3.242579 4.536468 5.010839 16 H 1.099811 2.156196 3.244831 4.539320 5.195932 17 H 1.094731 2.157643 2.673952 4.142870 5.049212 6 7 8 9 10 6 C 0.000000 7 O 1.429392 0.000000 8 H 1.952495 0.969685 0.000000 9 H 1.104641 2.086038 2.277345 0.000000 10 H 1.102185 2.100244 2.375058 1.777140 0.000000 11 H 2.197495 2.662130 3.531622 2.582153 3.091587 12 H 2.709314 3.797553 4.459146 3.383801 2.364729 13 H 4.661463 5.648352 6.476144 5.174448 4.680803 14 H 4.287603 4.575259 5.540533 4.911492 4.876075 15 H 6.501347 7.023970 7.967956 6.914051 7.033356 16 H 6.639031 7.015492 7.982354 7.296048 7.014752 17 H 6.510790 7.229207 8.157230 7.021667 6.772166 11 12 13 14 15 11 H 0.000000 12 H 3.066219 0.000000 13 H 3.775405 2.452589 0.000000 14 H 2.423304 3.737895 3.057386 0.000000 15 H 4.536782 5.407640 3.509441 2.582952 0.000000 16 H 4.923945 5.259181 3.493109 2.565706 1.758230 17 H 4.953802 4.723581 2.423634 3.108774 1.776039 16 17 16 H 0.000000 17 H 1.777162 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 -3.529132 -0.530895 -0.024768 2 6 0 -2.038299 -0.398182 0.047928 3 6 0 -1.369723 0.763640 0.088071 4 6 0 0.089493 0.918247 0.157036 5 6 0 1.004847 0.071743 -0.336634 6 6 0 2.483933 0.281991 -0.240224 7 8 0 3.073309 -0.890245 0.326927 8 1 0 4.035858 -0.784785 0.275290 9 1 0 2.895130 0.464780 -1.249054 10 1 0 2.698696 1.175918 0.367710 11 1 0 0.693598 -0.828702 -0.864763 12 1 0 0.442891 1.830772 0.640576 13 1 0 -1.946377 1.689952 0.105079 14 1 0 -1.474714 -1.330811 0.093732 15 1 0 -3.835680 -1.082695 -0.924067 16 1 0 -3.920881 -1.098362 0.832027 17 1 0 -4.021707 0.446633 -0.040402 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6735308 0.9135241 0.8505223 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 271.9756814321 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.26D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001030 -0.000106 -0.000051 Ang= -0.12 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) = -309.826806797 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000666556 0.000539908 -0.000591188 2 6 -0.001211815 0.000796686 0.000133727 3 6 0.000812612 0.000374309 0.001188992 4 6 0.000412871 -0.000644510 -0.000948430 5 6 -0.000556105 0.000402797 -0.000419380 6 6 0.000346150 -0.000037107 0.000219810 7 8 0.000190950 0.000103167 0.000005074 8 1 -0.000225168 -0.000152769 -0.000056740 9 1 -0.000109370 0.000001611 0.000322674 10 1 -0.000011422 -0.000197318 -0.000063186 11 1 0.000006868 -0.000073741 0.000155445 12 1 -0.000007467 0.000272032 -0.000043753 13 1 0.000172869 -0.000138783 0.000094124 14 1 0.000001366 -0.000317502 0.000132851 15 1 0.000168493 -0.000356602 -0.000130704 16 1 0.000435936 -0.000383746 0.000277516 17 1 0.000239788 -0.000188433 -0.000276834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001211815 RMS 0.000421133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001113753 RMS 0.000268140 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -6.27D-05 DEPred=-6.69D-05 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.6709D+00 5.1222D-01 Trust test= 9.37D-01 RLast= 1.71D-01 DXMaxT set to 9.94D-01 ITU= 1 1 1 -1 1 -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00137 0.00236 0.00357 0.01279 0.01600 Eigenvalues --- 0.01727 0.02017 0.02404 0.02591 0.03092 Eigenvalues --- 0.06492 0.06698 0.07073 0.07499 0.11388 Eigenvalues --- 0.13748 0.14986 0.15713 0.15967 0.15991 Eigenvalues --- 0.16017 0.16119 0.16410 0.16713 0.20155 Eigenvalues --- 0.21660 0.21941 0.22072 0.22565 0.30558 Eigenvalues --- 0.30996 0.31799 0.32141 0.33235 0.33480 Eigenvalues --- 0.33829 0.34129 0.34543 0.34600 0.34883 Eigenvalues --- 0.36562 0.41783 0.53661 0.56459 0.56896 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-6.57350721D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.97086 0.33926 -0.31012 Iteration 1 RMS(Cart)= 0.02202936 RMS(Int)= 0.00036214 Iteration 2 RMS(Cart)= 0.00037048 RMS(Int)= 0.00001677 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83174 0.00073 -0.00132 0.00299 0.00166 2.83340 R2 2.07629 0.00022 -0.00027 0.00070 0.00043 2.07671 R3 2.07834 -0.00060 0.00122 -0.00289 -0.00166 2.07668 R4 2.06874 0.00035 -0.00062 0.00134 0.00071 2.06946 R5 2.53423 0.00111 -0.00100 0.00213 0.00113 2.53536 R6 2.06104 0.00002 0.00011 -0.00029 -0.00018 2.06085 R7 2.77602 -0.00084 0.00120 -0.00291 -0.00170 2.77431 R8 2.06221 0.00012 -0.00027 0.00033 0.00007 2.06227 R9 2.53403 0.00034 -0.00012 0.00081 0.00070 2.53473 R10 2.06266 0.00007 -0.00029 0.00028 -0.00001 2.06266 R11 2.82904 0.00043 -0.00251 0.00272 0.00022 2.82925 R12 2.05850 -0.00003 0.00014 -0.00022 -0.00008 2.05842 R13 2.70116 -0.00001 0.00114 -0.00044 0.00069 2.70185 R14 2.08747 0.00011 -0.00033 0.00015 -0.00018 2.08729 R15 2.08283 -0.00012 0.00015 -0.00033 -0.00018 2.08265 R16 1.83244 -0.00005 0.00023 -0.00018 0.00006 1.83249 A1 1.94096 0.00008 -0.00040 0.00048 0.00007 1.94103 A2 1.94151 -0.00006 -0.00019 0.00045 0.00025 1.94176 A3 1.94901 0.00014 0.00038 -0.00035 0.00002 1.94903 A4 1.85368 0.00019 -0.00207 0.00424 0.00216 1.85584 A5 1.88728 -0.00029 0.00163 -0.00402 -0.00238 1.88490 A6 1.88765 -0.00007 0.00063 -0.00073 -0.00010 1.88755 A7 2.18239 -0.00037 0.00130 -0.00259 -0.00134 2.18105 A8 2.02684 0.00031 -0.00163 0.00276 0.00108 2.02793 A9 2.07367 0.00006 0.00024 0.00024 0.00043 2.07410 A10 2.19914 0.00005 0.00080 -0.00050 0.00026 2.19940 A11 2.06282 0.00015 -0.00109 0.00176 0.00063 2.06345 A12 2.02065 -0.00019 0.00018 -0.00086 -0.00072 2.01993 A13 2.20725 -0.00006 0.00182 -0.00074 0.00106 2.20831 A14 2.01573 -0.00005 -0.00037 -0.00010 -0.00049 2.01524 A15 2.05990 0.00011 -0.00150 0.00101 -0.00050 2.05940 A16 2.16766 0.00010 -0.00141 0.00023 -0.00121 2.16645 A17 2.10049 0.00011 -0.00024 0.00007 -0.00020 2.10029 A18 2.01486 -0.00021 0.00180 -0.00034 0.00144 2.01630 A19 1.89416 -0.00035 0.00198 -0.00244 -0.00046 1.89369 A20 1.90943 0.00031 -0.00178 0.00352 0.00175 1.91118 A21 1.91977 0.00008 -0.00144 0.00106 -0.00038 1.91940 A22 1.92259 -0.00012 -0.00008 -0.00140 -0.00147 1.92112 A23 1.94544 0.00020 0.00017 -0.00001 0.00017 1.94561 A24 1.87234 -0.00011 0.00104 -0.00060 0.00044 1.87278 A25 1.87441 0.00020 -0.00087 0.00049 -0.00038 1.87403 D1 2.10858 -0.00028 -0.00215 -0.01079 -0.01295 2.09562 D2 -1.05857 -0.00002 -0.01110 0.00827 -0.00282 -1.06138 D3 -2.11219 -0.00002 -0.00514 -0.00489 -0.01004 -2.12223 D4 1.00385 0.00024 -0.01409 0.01418 0.00010 1.00395 D5 -0.00137 -0.00006 -0.00422 -0.00575 -0.00998 -0.01135 D6 3.11467 0.00020 -0.01317 0.01331 0.00016 3.11483 D7 -3.13961 0.00030 -0.01008 0.02078 0.01069 -3.12892 D8 0.03993 0.00007 -0.00303 0.00772 0.00466 0.04459 D9 0.02816 0.00003 -0.00094 0.00121 0.00029 0.02846 D10 -3.07548 -0.00020 0.00610 -0.01184 -0.00573 -3.08121 D11 0.51266 -0.00027 -0.00445 -0.01191 -0.01635 0.49631 D12 -2.65642 -0.00010 -0.00875 -0.00410 -0.01285 -2.66927 D13 -2.66607 -0.00003 -0.01134 0.00092 -0.01043 -2.67650 D14 0.44803 0.00013 -0.01565 0.00872 -0.00693 0.44110 D15 3.13881 -0.00009 0.00182 0.00122 0.00303 -3.14134 D16 0.01826 -0.00002 -0.00272 0.00384 0.00114 0.01939 D17 0.02533 -0.00025 0.00622 -0.00675 -0.00055 0.02479 D18 -3.09522 -0.00018 0.00167 -0.00412 -0.00244 -3.09766 D19 2.22061 0.00004 -0.04065 0.00046 -0.04019 2.18042 D20 -1.96433 -0.00014 -0.04060 -0.00062 -0.04122 -2.00555 D21 0.08810 -0.00004 -0.04124 0.00137 -0.03987 0.04823 D22 -0.94109 -0.00003 -0.03636 -0.00204 -0.03839 -0.97948 D23 1.15716 -0.00021 -0.03631 -0.00312 -0.03942 1.11773 D24 -3.07360 -0.00010 -0.03695 -0.00113 -0.03807 -3.11167 D25 3.01502 -0.00012 -0.00838 -0.01030 -0.01868 2.99634 D26 0.92497 -0.00020 -0.00738 -0.01227 -0.01965 0.90533 D27 -1.15136 -0.00012 -0.00874 -0.01061 -0.01935 -1.17071 Item Value Threshold Converged? Maximum Force 0.001114 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.083586 0.001800 NO RMS Displacement 0.022055 0.001200 NO Predicted change in Energy=-3.083602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009791 0.036382 0.031343 2 6 0 0.018181 0.091648 1.529435 3 6 0 1.127821 0.025574 2.280685 4 6 0 1.180807 0.062380 3.747369 5 6 0 0.225206 -0.354113 4.591467 6 6 0 0.336287 -0.290953 6.083180 7 8 0 -0.788343 0.430717 6.591716 8 1 0 -0.772370 0.348518 7.557807 9 1 0 0.347384 -1.315462 6.495831 10 1 0 1.286409 0.188236 6.369973 11 1 0 -0.697574 -0.787114 4.207418 12 1 0 2.107113 0.451513 4.173897 13 1 0 2.092067 -0.033457 1.773045 14 1 0 -0.946286 0.208426 2.024894 15 1 0 -0.604148 -0.816917 -0.324055 16 1 0 -0.477399 0.936328 -0.391844 17 1 0 0.997407 -0.054408 -0.388865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499372 0.000000 3 C 2.520678 1.341657 0.000000 4 C 3.902185 2.504353 1.468102 0.000000 5 C 4.582842 3.101226 2.509700 1.341320 0.000000 6 C 6.070556 4.580848 3.896882 2.508799 1.497176 7 O 6.618167 5.137328 4.735063 3.479013 2.375760 8 H 7.571435 6.085411 5.618100 4.291412 3.207495 9 H 6.613975 5.172371 4.491650 3.185449 2.136755 10 H 6.471586 5.004852 4.095594 2.627745 2.140882 11 H 4.311704 2.907940 2.775757 2.112249 1.089269 12 H 4.670585 3.389147 2.173635 1.091510 2.089252 13 H 2.730606 2.091889 1.091308 2.176588 3.395806 14 H 2.209268 1.090556 2.097805 2.740943 2.876828 15 H 1.098949 2.155971 3.239472 4.531635 5.006433 16 H 1.098930 2.156478 3.247863 4.543843 5.195410 17 H 1.095109 2.158724 2.673930 4.141945 5.048745 6 7 8 9 10 6 C 0.000000 7 O 1.429758 0.000000 8 H 1.952580 0.969714 0.000000 9 H 1.104546 2.085237 2.269466 0.000000 10 H 1.102091 2.100611 2.382271 1.777278 0.000000 11 H 2.198529 2.678848 3.538413 2.570589 3.092595 12 H 2.707849 3.772261 4.444422 3.407379 2.359157 13 H 4.661152 5.633100 6.466405 5.195399 4.672257 14 H 4.285331 4.574956 5.537419 4.897458 4.885187 15 H 6.497208 7.029822 7.969334 6.903970 7.028126 16 H 6.640349 7.008740 7.976809 7.293209 7.028003 17 H 6.510023 7.221687 8.151323 7.029355 6.769364 11 12 13 14 15 11 H 0.000000 12 H 3.066201 0.000000 13 H 3.778395 2.449391 0.000000 14 H 2.411714 3.741731 3.058353 0.000000 15 H 4.532533 5.402909 3.504456 2.585720 0.000000 16 H 4.916496 5.268846 3.497053 2.567161 1.759128 17 H 4.953345 4.722944 2.423339 3.110185 1.774993 16 17 16 H 0.000000 17 H 1.776688 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 -3.529506 -0.525757 -0.025996 2 6 0 -2.037287 -0.398562 0.046248 3 6 0 -1.366297 0.761965 0.100950 4 6 0 0.092867 0.913666 0.157081 5 6 0 1.003473 0.067344 -0.346581 6 6 0 2.483429 0.275747 -0.258068 7 8 0 3.068555 -0.878431 0.349970 8 1 0 4.031287 -0.786384 0.279130 9 1 0 2.896708 0.420658 -1.272081 10 1 0 2.701113 1.189551 0.318285 11 1 0 0.686730 -0.830884 -0.875135 12 1 0 0.451837 1.822867 0.642767 13 1 0 -1.940764 1.689183 0.135711 14 1 0 -1.475094 -1.332770 0.068790 15 1 0 -3.839907 -1.053038 -0.938857 16 1 0 -3.920689 -1.111625 0.817438 17 1 0 -4.019724 0.453468 -0.017604 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6900620 0.9138041 0.8523817 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 272.0209310792 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.24D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001625 -0.000032 0.000317 Ang= 0.19 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) = -309.826836490 A.U. after 11 cycles NFock= 11 Conv=0.48D-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 -0.000191840 0.000251335 -0.000141444 2 6 -0.000505646 0.000082060 -0.000160422 3 6 0.000258941 0.000123304 0.000576211 4 6 0.000245813 -0.000292341 -0.000352120 5 6 -0.000102040 0.000173181 -0.000388665 6 6 0.000087387 -0.000033480 0.000119104 7 8 0.000139897 0.000080577 0.000105319 8 1 -0.000220880 -0.000075855 -0.000024972 9 1 0.000054968 0.000001441 0.000083549 10 1 -0.000022662 -0.000068315 -0.000026000 11 1 -0.000055503 0.000028221 0.000166121 12 1 -0.000008337 0.000127949 0.000028466 13 1 0.000064988 -0.000047494 0.000019676 14 1 -0.000015951 -0.000099222 0.000059998 15 1 0.000038637 -0.000126165 0.000000214 16 1 0.000134165 -0.000058432 0.000003740 17 1 0.000098065 -0.000066763 -0.000068773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576211 RMS 0.000173871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537158 RMS 0.000117831 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -2.97D-05 DEPred=-3.08D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.6709D+00 3.2421D-01 Trust test= 9.63D-01 RLast= 1.08D-01 DXMaxT set to 9.94D-01 ITU= 1 1 1 1 -1 1 -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00217 0.00239 0.00309 0.01197 0.01612 Eigenvalues --- 0.01750 0.02020 0.02374 0.02586 0.03204 Eigenvalues --- 0.06514 0.06695 0.06963 0.07516 0.11378 Eigenvalues --- 0.13804 0.15011 0.15750 0.15978 0.16008 Eigenvalues --- 0.16026 0.16261 0.16563 0.16683 0.20145 Eigenvalues --- 0.21495 0.21940 0.22167 0.22562 0.30298 Eigenvalues --- 0.30991 0.31753 0.31986 0.33235 0.33511 Eigenvalues --- 0.33829 0.34128 0.34542 0.34594 0.34883 Eigenvalues --- 0.35996 0.41778 0.53660 0.55514 0.56822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-1.14799793D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30491 -0.16039 -0.21872 0.07419 Iteration 1 RMS(Cart)= 0.00794153 RMS(Int)= 0.00004189 Iteration 2 RMS(Cart)= 0.00005020 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83340 0.00020 0.00054 0.00030 0.00084 2.83424 R2 2.07671 0.00008 0.00023 0.00000 0.00024 2.07695 R3 2.07668 -0.00011 -0.00083 0.00037 -0.00045 2.07622 R4 2.06946 0.00012 0.00031 0.00013 0.00045 2.06990 R5 2.53536 0.00054 0.00039 0.00072 0.00111 2.53647 R6 2.06085 0.00003 -0.00012 0.00015 0.00002 2.06087 R7 2.77431 -0.00029 -0.00084 -0.00010 -0.00094 2.77337 R8 2.06227 0.00005 -0.00004 0.00010 0.00006 2.06233 R9 2.53473 0.00007 0.00035 -0.00005 0.00030 2.53503 R10 2.06266 0.00005 -0.00000 0.00009 0.00009 2.06274 R11 2.82925 0.00025 0.00072 0.00011 0.00083 2.83008 R12 2.05842 -0.00002 -0.00009 -0.00001 -0.00011 2.05832 R13 2.70185 0.00009 0.00004 0.00046 0.00050 2.70235 R14 2.08729 0.00003 -0.00016 0.00003 -0.00013 2.08716 R15 2.08265 -0.00006 -0.00002 -0.00006 -0.00008 2.08257 R16 1.83249 -0.00002 -0.00003 0.00001 -0.00002 1.83247 A1 1.94103 -0.00005 0.00008 -0.00048 -0.00040 1.94063 A2 1.94176 0.00009 0.00020 0.00073 0.00092 1.94268 A3 1.94903 0.00000 -0.00008 -0.00025 -0.00034 1.94870 A4 1.85584 0.00006 0.00100 0.00011 0.00111 1.85696 A5 1.88490 -0.00005 -0.00133 0.00032 -0.00101 1.88388 A6 1.88755 -0.00004 0.00015 -0.00043 -0.00028 1.88727 A7 2.18105 -0.00018 -0.00069 -0.00043 -0.00111 2.17994 A8 2.02793 0.00014 0.00028 0.00030 0.00058 2.02851 A9 2.07410 0.00004 0.00048 0.00009 0.00056 2.07467 A10 2.19940 0.00019 0.00066 0.00129 0.00195 2.20135 A11 2.06345 -0.00005 -0.00005 -0.00054 -0.00058 2.06287 A12 2.01993 -0.00015 -0.00056 -0.00075 -0.00131 2.01862 A13 2.20831 -0.00001 0.00096 0.00023 0.00119 2.20950 A14 2.01524 0.00002 -0.00063 0.00017 -0.00045 2.01479 A15 2.05940 -0.00000 -0.00031 -0.00037 -0.00068 2.05871 A16 2.16645 0.00010 -0.00057 0.00042 -0.00015 2.16631 A17 2.10029 0.00013 0.00007 0.00105 0.00113 2.10142 A18 2.01630 -0.00023 0.00050 -0.00149 -0.00099 2.01531 A19 1.89369 -0.00011 -0.00066 0.00023 -0.00043 1.89326 A20 1.91118 0.00004 0.00147 -0.00109 0.00038 1.91156 A21 1.91940 0.00006 0.00002 0.00028 0.00030 1.91969 A22 1.92112 -0.00000 -0.00026 -0.00002 -0.00029 1.92083 A23 1.94561 0.00008 -0.00053 0.00101 0.00047 1.94608 A24 1.87278 -0.00006 0.00002 -0.00044 -0.00042 1.87236 A25 1.87403 0.00026 -0.00031 0.00184 0.00153 1.87556 D1 2.09562 -0.00008 -0.00921 0.00900 -0.00021 2.09541 D2 -1.06138 -0.00003 -0.00400 0.00614 0.00215 -1.05924 D3 -2.12223 0.00002 -0.00777 0.00930 0.00153 -2.12070 D4 1.00395 0.00007 -0.00256 0.00645 0.00389 1.00784 D5 -0.01135 0.00003 -0.00751 0.00909 0.00158 -0.00977 D6 3.11483 0.00007 -0.00229 0.00624 0.00394 3.11877 D7 -3.12892 0.00004 0.00603 -0.00426 0.00177 -3.12715 D8 0.04459 -0.00001 0.00340 -0.00406 -0.00065 0.04394 D9 0.02846 -0.00001 0.00070 -0.00134 -0.00064 0.02781 D10 -3.08121 -0.00006 -0.00192 -0.00114 -0.00306 -3.08428 D11 0.49631 -0.00009 -0.01126 -0.00618 -0.01744 0.47887 D12 -2.66927 -0.00002 -0.00996 -0.00440 -0.01435 -2.68363 D13 -2.67650 -0.00003 -0.00869 -0.00638 -0.01507 -2.69157 D14 0.44110 0.00004 -0.00738 -0.00460 -0.01198 0.42912 D15 -3.14134 -0.00006 0.00226 -0.00219 0.00007 -3.14127 D16 0.01939 -0.00002 0.00094 -0.00078 0.00016 0.01955 D17 0.02479 -0.00012 0.00093 -0.00402 -0.00309 0.02169 D18 -3.09766 -0.00008 -0.00040 -0.00261 -0.00301 -3.10067 D19 2.18042 0.00007 -0.00124 0.00257 0.00134 2.18176 D20 -2.00555 0.00002 -0.00108 0.00203 0.00095 -2.00460 D21 0.04823 0.00000 -0.00017 0.00101 0.00084 0.04907 D22 -0.97948 0.00003 0.00003 0.00125 0.00127 -0.97820 D23 1.11773 -0.00002 0.00018 0.00071 0.00089 1.11862 D24 -3.11167 -0.00003 0.00110 -0.00032 0.00078 -3.11089 D25 2.99634 -0.00014 -0.00583 -0.00793 -0.01377 2.98257 D26 0.90533 -0.00011 -0.00707 -0.00672 -0.01379 0.89153 D27 -1.17071 -0.00008 -0.00659 -0.00679 -0.01338 -1.18409 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.026519 0.001800 NO RMS Displacement 0.007948 0.001200 NO Predicted change in Energy=-5.741949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008762 0.035823 0.029808 2 6 0 0.016133 0.088374 1.528495 3 6 0 1.126217 0.029013 2.280699 4 6 0 1.180629 0.060899 3.746946 5 6 0 0.222759 -0.349143 4.591880 6 6 0 0.337371 -0.290607 6.083955 7 8 0 -0.781081 0.438573 6.596129 8 1 0 -0.772572 0.344395 7.561209 9 1 0 0.341089 -1.315987 6.494386 10 1 0 1.291828 0.180049 6.370324 11 1 0 -0.704904 -0.773080 4.209646 12 1 0 2.109806 0.443274 4.173460 13 1 0 2.090914 -0.022392 1.773022 14 1 0 -0.949999 0.194644 2.023099 15 1 0 -0.596037 -0.821547 -0.327946 16 1 0 -0.480704 0.933220 -0.393357 17 1 0 1.000086 -0.048210 -0.388460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499815 0.000000 3 C 2.520860 1.342244 0.000000 4 C 3.902870 2.505660 1.467603 0.000000 5 C 4.584136 3.101362 2.510139 1.341478 0.000000 6 C 6.072813 4.582470 3.897332 2.509234 1.497615 7 O 6.623840 5.141897 4.735870 3.479769 2.375964 8 H 7.576320 6.089437 5.620379 4.294644 3.207584 9 H 6.613664 5.170870 4.492284 3.185761 2.137362 10 H 6.474139 5.007905 4.095763 2.628436 2.141451 11 H 4.313929 2.906986 2.777984 2.113019 1.089213 12 H 4.671638 3.391941 2.172926 1.091556 2.089006 13 H 2.729619 2.092074 1.091337 2.175300 3.397459 14 H 2.210059 1.090568 2.098682 2.743923 2.875709 15 H 1.099073 2.156173 3.239543 4.532108 5.009819 16 H 1.098690 2.157343 3.248131 4.545666 5.195373 17 H 1.095346 2.159058 2.673252 4.140783 5.049612 6 7 8 9 10 6 C 0.000000 7 O 1.430021 0.000000 8 H 1.953837 0.969701 0.000000 9 H 1.104478 2.085209 2.266102 0.000000 10 H 1.102050 2.101137 2.388926 1.776913 0.000000 11 H 2.198216 2.677538 3.533597 2.570776 3.092560 12 H 2.707415 3.771813 4.449126 3.407353 2.358937 13 H 4.661652 5.632336 6.468168 5.198707 4.670622 14 H 4.287580 4.582645 5.542974 4.892987 4.891254 15 H 6.501202 7.040239 7.976801 6.904122 7.030935 16 H 6.642482 7.013403 7.981668 7.292138 7.032533 17 H 6.510768 7.224541 8.154366 7.029588 6.768927 11 12 13 14 15 11 H 0.000000 12 H 3.066500 0.000000 13 H 3.783816 2.445262 0.000000 14 H 2.403653 3.748103 3.058888 0.000000 15 H 4.539156 5.402224 3.503201 2.585604 0.000000 16 H 4.914200 5.273198 3.495656 2.570018 1.759768 17 H 4.957318 4.720609 2.421275 3.110856 1.774632 16 17 16 H 0.000000 17 H 1.776504 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 -3.531757 -0.523516 -0.024877 2 6 0 -2.038604 -0.399766 0.043122 3 6 0 -1.366096 0.760267 0.103756 4 6 0 0.092660 0.913158 0.153919 5 6 0 1.003427 0.063427 -0.344101 6 6 0 2.483676 0.275131 -0.261069 7 8 0 3.071916 -0.873581 0.354881 8 1 0 4.034170 -0.788272 0.270555 9 1 0 2.894510 0.412228 -1.277086 10 1 0 2.701559 1.194100 0.306854 11 1 0 0.687958 -0.840408 -0.863665 12 1 0 0.452261 1.825828 0.632682 13 1 0 -1.940163 1.687437 0.146409 14 1 0 -1.477566 -1.334881 0.054786 15 1 0 -3.845995 -1.043567 -0.940717 16 1 0 -3.922212 -1.113046 0.816027 17 1 0 -4.019683 0.457032 -0.009396 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7154942 0.9126800 0.8516811 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 271.9710177002 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.22D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000840 -0.000051 -0.000011 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) = -309.826843860 A.U. after 9 cycles NFock= 9 Conv=0.76D-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 0.000038197 -0.000009217 0.000054238 2 6 0.000047314 -0.000010044 -0.000061578 3 6 -0.000075891 -0.000030607 0.000032635 4 6 0.000024122 -0.000037411 -0.000004138 5 6 0.000056505 0.000122465 -0.000096934 6 6 -0.000111139 0.000006498 0.000027130 7 8 0.000172296 0.000059618 -0.000015099 8 1 -0.000065089 -0.000106650 -0.000051941 9 1 0.000039317 -0.000034995 0.000025517 10 1 -0.000032460 0.000005183 -0.000014284 11 1 -0.000047342 -0.000006191 0.000105087 12 1 -0.000028403 0.000040439 -0.000002919 13 1 -0.000000471 -0.000009643 -0.000021822 14 1 0.000000602 -0.000013124 0.000005135 15 1 -0.000009012 0.000006300 0.000009440 16 1 0.000001002 0.000020058 -0.000016339 17 1 -0.000009550 -0.000002679 0.000025872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172296 RMS 0.000051595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152147 RMS 0.000042993 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -7.37D-06 DEPred=-5.74D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 1.6709D+00 1.1777D-01 Trust test= 1.28D+00 RLast= 3.93D-02 DXMaxT set to 9.94D-01 ITU= 1 1 1 1 1 -1 1 -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00215 0.00242 0.00280 0.00940 0.01623 Eigenvalues --- 0.01728 0.02032 0.02443 0.02640 0.03126 Eigenvalues --- 0.06499 0.06717 0.07000 0.07520 0.11404 Eigenvalues --- 0.13934 0.15008 0.15721 0.15779 0.15986 Eigenvalues --- 0.16028 0.16362 0.16454 0.16846 0.20076 Eigenvalues --- 0.21417 0.21889 0.21969 0.22619 0.30788 Eigenvalues --- 0.31019 0.31922 0.32397 0.33242 0.33557 Eigenvalues --- 0.33830 0.34135 0.34542 0.34662 0.34891 Eigenvalues --- 0.36276 0.42385 0.53649 0.56747 0.57675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-3.74525716D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60331 -0.54485 -0.07660 -0.00962 0.02775 Iteration 1 RMS(Cart)= 0.00431545 RMS(Int)= 0.00001887 Iteration 2 RMS(Cart)= 0.00002076 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83424 -0.00007 0.00076 -0.00079 -0.00003 2.83421 R2 2.07695 -0.00000 0.00019 -0.00013 0.00005 2.07700 R3 2.07622 0.00002 -0.00048 0.00037 -0.00011 2.07611 R4 2.06990 -0.00002 0.00038 -0.00030 0.00008 2.06998 R5 2.53647 -0.00007 0.00085 -0.00073 0.00012 2.53660 R6 2.06087 0.00000 -0.00000 -0.00000 -0.00000 2.06087 R7 2.77337 -0.00003 -0.00077 0.00040 -0.00037 2.77300 R8 2.06233 0.00001 0.00008 -0.00005 0.00003 2.06236 R9 2.53503 -0.00004 0.00021 -0.00018 0.00004 2.53506 R10 2.06274 -0.00001 0.00009 -0.00013 -0.00004 2.06270 R11 2.83008 -0.00003 0.00073 -0.00064 0.00008 2.83017 R12 2.05832 0.00001 -0.00008 0.00007 -0.00001 2.05831 R13 2.70235 -0.00013 0.00022 -0.00044 -0.00021 2.70213 R14 2.08716 0.00004 -0.00003 0.00008 0.00005 2.08721 R15 2.08257 -0.00003 -0.00008 0.00000 -0.00008 2.08249 R16 1.83247 -0.00004 -0.00003 -0.00006 -0.00009 1.83238 A1 1.94063 -0.00001 -0.00019 0.00014 -0.00006 1.94058 A2 1.94268 0.00002 0.00058 -0.00024 0.00033 1.94302 A3 1.94870 -0.00003 -0.00023 0.00001 -0.00023 1.94847 A4 1.85696 0.00000 0.00101 -0.00069 0.00031 1.85727 A5 1.88388 0.00002 -0.00086 0.00055 -0.00031 1.88357 A6 1.88727 0.00000 -0.00028 0.00024 -0.00004 1.88723 A7 2.17994 -0.00006 -0.00087 0.00025 -0.00062 2.17931 A8 2.02851 0.00003 0.00062 -0.00034 0.00028 2.02879 A9 2.07467 0.00002 0.00028 0.00007 0.00035 2.07502 A10 2.20135 0.00008 0.00100 0.00024 0.00125 2.20260 A11 2.06287 -0.00006 -0.00014 -0.00052 -0.00066 2.06221 A12 2.01862 -0.00002 -0.00080 0.00024 -0.00056 2.01806 A13 2.20950 0.00001 0.00046 0.00029 0.00075 2.21025 A14 2.01479 -0.00001 -0.00018 -0.00016 -0.00034 2.01445 A15 2.05871 -0.00001 -0.00023 -0.00018 -0.00041 2.05831 A16 2.16631 0.00007 0.00005 0.00007 0.00012 2.16643 A17 2.10142 0.00008 0.00068 0.00034 0.00102 2.10244 A18 2.01531 -0.00015 -0.00075 -0.00043 -0.00118 2.01413 A19 1.89326 -0.00003 -0.00046 0.00026 -0.00020 1.89307 A20 1.91156 -0.00002 0.00041 -0.00060 -0.00018 1.91137 A21 1.91969 0.00004 0.00032 0.00013 0.00045 1.92014 A22 1.92083 0.00002 -0.00028 0.00034 0.00006 1.92089 A23 1.94608 0.00000 0.00036 -0.00033 0.00003 1.94612 A24 1.87236 -0.00001 -0.00034 0.00018 -0.00016 1.87219 A25 1.87556 -0.00002 0.00104 -0.00089 0.00015 1.87570 D1 2.09541 0.00001 0.00018 0.00112 0.00130 2.09671 D2 -1.05924 0.00000 0.00300 -0.00047 0.00252 -1.05671 D3 -2.12070 0.00001 0.00169 0.00018 0.00187 -2.11882 D4 1.00784 0.00001 0.00451 -0.00142 0.00310 1.01094 D5 -0.00977 0.00001 0.00157 0.00032 0.00189 -0.00787 D6 3.11877 0.00001 0.00439 -0.00128 0.00312 3.12189 D7 -3.12715 -0.00000 0.00254 -0.00144 0.00110 -3.12606 D8 0.04394 -0.00000 -0.00004 0.00018 0.00014 0.04408 D9 0.02781 -0.00000 -0.00035 0.00019 -0.00015 0.02766 D10 -3.08428 -0.00000 -0.00292 0.00181 -0.00111 -3.08539 D11 0.47887 0.00002 -0.00997 0.00337 -0.00661 0.47227 D12 -2.68363 0.00000 -0.00740 0.00107 -0.00633 -2.68996 D13 -2.69157 0.00001 -0.00744 0.00177 -0.00567 -2.69724 D14 0.42912 0.00000 -0.00487 -0.00053 -0.00540 0.42372 D15 -3.14127 -0.00008 -0.00021 -0.00252 -0.00273 3.13918 D16 0.01955 -0.00003 0.00041 -0.00111 -0.00070 0.01885 D17 0.02169 -0.00006 -0.00284 -0.00017 -0.00301 0.01868 D18 -3.10067 -0.00002 -0.00222 0.00124 -0.00098 -3.10165 D19 2.18176 0.00003 0.00190 0.00096 0.00286 2.18462 D20 -2.00460 0.00003 0.00153 0.00118 0.00271 -2.00189 D21 0.04907 0.00003 0.00155 0.00112 0.00266 0.05174 D22 -0.97820 -0.00001 0.00132 -0.00038 0.00094 -0.97726 D23 1.11862 -0.00001 0.00095 -0.00016 0.00079 1.11941 D24 -3.11089 -0.00001 0.00097 -0.00022 0.00075 -3.11014 D25 2.98257 -0.00010 -0.00832 -0.00310 -0.01142 2.97115 D26 0.89153 -0.00006 -0.00838 -0.00273 -0.01112 0.88042 D27 -1.18409 -0.00007 -0.00800 -0.00297 -0.01097 -1.19506 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.016675 0.001800 NO RMS Displacement 0.004311 0.001200 NO Predicted change in Energy=-1.869160D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007700 0.034529 0.028769 2 6 0 0.015002 0.087686 1.527455 3 6 0 1.124686 0.030921 2.280564 4 6 0 1.179636 0.061969 3.746614 5 6 0 0.220987 -0.344452 4.592447 6 6 0 0.338449 -0.289741 6.084490 7 8 0 -0.777060 0.441307 6.600092 8 1 0 -0.773398 0.336400 7.564045 9 1 0 0.339888 -1.316183 6.492339 10 1 0 1.294658 0.177339 6.370705 11 1 0 -0.709322 -0.764256 4.212097 12 1 0 2.110433 0.440837 4.172671 13 1 0 2.089563 -0.018450 1.772996 14 1 0 -0.952007 0.190875 2.020997 15 1 0 -0.593764 -0.823513 -0.329441 16 1 0 -0.479190 0.931450 -0.395757 17 1 0 1.001910 -0.049419 -0.387785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499800 0.000000 3 C 2.520494 1.342309 0.000000 4 C 3.902934 2.506332 1.467408 0.000000 5 C 4.585093 3.102152 2.510454 1.341499 0.000000 6 C 6.074268 4.584063 3.897544 2.509374 1.497659 7 O 6.628700 5.146266 4.737444 3.480645 2.375743 8 H 7.580092 6.092934 5.622384 4.296793 3.206674 9 H 6.612335 5.169765 4.491063 3.184884 2.137286 10 H 6.475854 5.010252 4.096289 2.629143 2.141783 11 H 4.316314 2.908221 2.779696 2.113643 1.089209 12 H 4.671562 3.393039 2.172509 1.091534 2.088754 13 H 2.728305 2.091736 1.091353 2.174765 3.398110 14 H 2.210233 1.090567 2.098955 2.745592 2.876603 15 H 1.099100 2.156141 3.239637 4.532466 5.011816 16 H 1.098632 2.157524 3.247471 4.546091 5.196186 17 H 1.095388 2.158918 2.672379 4.139716 5.049712 6 7 8 9 10 6 C 0.000000 7 O 1.429908 0.000000 8 H 1.953801 0.969651 0.000000 9 H 1.104503 2.085175 2.262519 0.000000 10 H 1.102006 2.101026 2.392951 1.776792 0.000000 11 H 2.197463 2.675910 3.528612 2.570014 3.092268 12 H 2.707161 3.772265 4.452954 3.406290 2.359295 13 H 4.661435 5.632917 6.469831 5.197853 4.670025 14 H 4.290483 4.589274 5.547834 4.892149 4.895676 15 H 6.503264 7.046403 7.980274 6.902978 7.032766 16 H 6.644806 7.019322 7.987433 7.291681 7.035640 17 H 6.510628 7.227445 8.156725 7.027024 6.768626 11 12 13 14 15 11 H 0.000000 12 H 3.066728 0.000000 13 H 3.786713 2.443321 0.000000 14 H 2.402518 3.751095 3.058835 0.000000 15 H 4.543394 5.401876 3.502658 2.584933 0.000000 16 H 4.915354 5.274218 3.493465 2.571518 1.759949 17 H 4.959659 4.718784 2.419281 3.110910 1.774486 16 17 16 H 0.000000 17 H 1.776464 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 -3.533367 -0.521708 -0.025029 2 6 0 -2.040003 -0.400493 0.042599 3 6 0 -1.366259 0.758840 0.104309 4 6 0 0.092322 0.912031 0.152923 5 6 0 1.003619 0.060490 -0.341075 6 6 0 2.483728 0.275130 -0.262399 7 8 0 3.075157 -0.870124 0.356667 8 1 0 4.036624 -0.788939 0.260678 9 1 0 2.891754 0.408752 -1.280036 10 1 0 2.701802 1.196717 0.301108 11 1 0 0.689771 -0.846713 -0.855718 12 1 0 0.451781 1.827035 0.627270 13 1 0 -1.939988 1.686176 0.148295 14 1 0 -1.480184 -1.336363 0.051824 15 1 0 -3.848655 -1.041383 -0.940755 16 1 0 -3.925002 -1.109877 0.816203 17 1 0 -4.019390 0.459840 -0.010175 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7421442 0.9117443 0.8510588 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 271.9514766625 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.21D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000659 -0.000033 -0.000035 Ang= 0.08 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) = -309.826846212 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000076305 -0.000067732 0.000042732 2 6 0.000106691 -0.000065525 0.000003778 3 6 -0.000075514 -0.000048914 -0.000110045 4 6 -0.000034639 0.000043742 0.000096583 5 6 0.000101773 -0.000021993 -0.000007083 6 6 -0.000127707 0.000027237 -0.000042476 7 8 0.000104764 0.000047657 0.000027718 8 1 -0.000044683 -0.000061201 -0.000015296 9 1 0.000029570 -0.000019022 -0.000002213 10 1 0.000001030 0.000027054 -0.000013056 11 1 -0.000023818 0.000007159 0.000014275 12 1 -0.000013158 0.000009644 0.000000812 13 1 -0.000005457 -0.000007211 -0.000007679 14 1 -0.000002812 0.000021349 -0.000006939 15 1 -0.000025963 0.000041276 0.000013253 16 1 -0.000038663 0.000039852 -0.000029777 17 1 -0.000027718 0.000026626 0.000035414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127707 RMS 0.000049200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105497 RMS 0.000030356 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.35D-06 DEPred=-1.87D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 1.6709D+00 7.3868D-02 Trust test= 1.26D+00 RLast= 2.46D-02 DXMaxT set to 9.94D-01 ITU= 1 1 1 1 1 1 -1 1 -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00211 0.00237 0.00260 0.00679 0.01646 Eigenvalues --- 0.01733 0.02044 0.02422 0.02689 0.03052 Eigenvalues --- 0.06504 0.06753 0.07088 0.07534 0.11424 Eigenvalues --- 0.13935 0.15013 0.15619 0.15872 0.15986 Eigenvalues --- 0.16029 0.16360 0.16480 0.16836 0.20417 Eigenvalues --- 0.21723 0.21767 0.22043 0.23529 0.30600 Eigenvalues --- 0.30996 0.31915 0.32308 0.33248 0.33547 Eigenvalues --- 0.33830 0.34130 0.34544 0.34665 0.34900 Eigenvalues --- 0.36666 0.42275 0.53657 0.56753 0.57830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-1.36797997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.82670 -1.01060 0.18779 -0.00739 -0.00648 RFO-DIIS coefs: 0.00999 Iteration 1 RMS(Cart)= 0.00246369 RMS(Int)= 0.00000748 Iteration 2 RMS(Cart)= 0.00000771 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83421 -0.00006 -0.00012 0.00003 -0.00009 2.83412 R2 2.07700 -0.00002 0.00001 -0.00004 -0.00003 2.07697 R3 2.07611 0.00006 -0.00005 0.00016 0.00011 2.07623 R4 2.06998 -0.00004 0.00001 -0.00007 -0.00006 2.06992 R5 2.53660 -0.00011 -0.00006 0.00002 -0.00004 2.53656 R6 2.06087 0.00000 -0.00001 0.00003 0.00002 2.06089 R7 2.77300 0.00006 -0.00018 0.00015 -0.00003 2.77297 R8 2.06236 -0.00000 0.00003 0.00000 0.00003 2.06239 R9 2.53506 -0.00006 -0.00002 -0.00006 -0.00009 2.53498 R10 2.06270 -0.00001 -0.00004 0.00003 -0.00001 2.06269 R11 2.83017 -0.00005 -0.00000 0.00001 0.00001 2.83018 R12 2.05831 0.00001 0.00001 0.00003 0.00004 2.05834 R13 2.70213 -0.00005 -0.00030 0.00013 -0.00018 2.70196 R14 2.08721 0.00002 0.00008 0.00001 0.00009 2.08729 R15 2.08249 0.00001 -0.00006 0.00007 0.00001 2.08250 R16 1.83238 -0.00001 -0.00008 0.00003 -0.00005 1.83233 A1 1.94058 -0.00000 0.00004 -0.00001 0.00003 1.94061 A2 1.94302 0.00001 0.00011 -0.00004 0.00007 1.94309 A3 1.94847 -0.00002 -0.00014 -0.00001 -0.00015 1.94833 A4 1.85727 -0.00002 0.00013 -0.00024 -0.00011 1.85716 A5 1.88357 0.00004 -0.00013 0.00036 0.00023 1.88380 A6 1.88723 0.00000 -0.00002 -0.00005 -0.00007 1.88716 A7 2.17931 0.00003 -0.00036 0.00026 -0.00010 2.17922 A8 2.02879 -0.00002 0.00020 -0.00018 0.00002 2.02881 A9 2.07502 -0.00001 0.00017 -0.00010 0.00007 2.07509 A10 2.20260 -0.00003 0.00062 -0.00040 0.00022 2.20282 A11 2.06221 0.00000 -0.00039 0.00028 -0.00011 2.06210 A12 2.01806 0.00002 -0.00023 0.00011 -0.00012 2.01794 A13 2.21025 -0.00003 0.00031 -0.00032 -0.00001 2.21025 A14 2.01445 0.00002 -0.00017 0.00019 0.00002 2.01448 A15 2.05831 0.00001 -0.00015 0.00013 -0.00002 2.05829 A16 2.16643 0.00003 0.00019 0.00008 0.00027 2.16670 A17 2.10244 0.00000 0.00064 -0.00025 0.00039 2.10283 A18 2.01413 -0.00004 -0.00086 0.00019 -0.00067 2.01346 A19 1.89307 0.00007 -0.00015 0.00052 0.00037 1.89344 A20 1.91137 -0.00005 -0.00017 -0.00022 -0.00040 1.91097 A21 1.92014 -0.00001 0.00037 -0.00020 0.00017 1.92031 A22 1.92089 0.00000 0.00010 -0.00003 0.00007 1.92096 A23 1.94612 -0.00003 -0.00005 0.00000 -0.00005 1.94607 A24 1.87219 0.00001 -0.00009 -0.00009 -0.00018 1.87201 A25 1.87570 0.00000 -0.00012 0.00043 0.00031 1.87602 D1 2.09671 0.00003 0.00132 0.00041 0.00173 2.09845 D2 -1.05671 0.00001 0.00222 -0.00135 0.00088 -1.05583 D3 -2.11882 0.00001 0.00159 0.00007 0.00166 -2.11716 D4 1.01094 -0.00002 0.00249 -0.00168 0.00081 1.01174 D5 -0.00787 0.00000 0.00155 -0.00003 0.00152 -0.00635 D6 3.12189 -0.00002 0.00245 -0.00179 0.00066 3.12255 D7 -3.12606 -0.00003 0.00094 -0.00192 -0.00099 -3.12704 D8 0.04408 -0.00001 0.00031 -0.00108 -0.00077 0.04332 D9 0.02766 -0.00001 0.00001 -0.00012 -0.00011 0.02755 D10 -3.08539 0.00001 -0.00062 0.00072 0.00011 -3.08528 D11 0.47227 0.00003 -0.00194 0.00182 -0.00012 0.47215 D12 -2.68996 0.00002 -0.00210 0.00210 0.00000 -2.68996 D13 -2.69724 0.00001 -0.00133 0.00100 -0.00033 -2.69757 D14 0.42372 -0.00000 -0.00149 0.00128 -0.00021 0.42350 D15 3.13918 -0.00002 -0.00238 0.00094 -0.00144 3.13774 D16 0.01885 -0.00001 -0.00051 -0.00003 -0.00054 0.01830 D17 0.01868 -0.00001 -0.00221 0.00065 -0.00155 0.01713 D18 -3.10165 0.00000 -0.00035 -0.00031 -0.00066 -3.10231 D19 2.18462 0.00001 0.00323 -0.00016 0.00307 2.18768 D20 -2.00189 0.00002 0.00315 -0.00001 0.00314 -1.99875 D21 0.05174 0.00000 0.00315 -0.00037 0.00278 0.05451 D22 -0.97726 0.00000 0.00147 0.00076 0.00223 -0.97504 D23 1.11941 0.00002 0.00139 0.00091 0.00230 1.12171 D24 -3.11014 -0.00000 0.00139 0.00055 0.00194 -3.10820 D25 2.97115 -0.00006 -0.00664 -0.00183 -0.00848 2.96267 D26 0.88042 -0.00004 -0.00640 -0.00186 -0.00826 0.87216 D27 -1.19506 -0.00004 -0.00632 -0.00173 -0.00805 -1.20311 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.013208 0.001800 NO RMS Displacement 0.002463 0.001200 NO Predicted change in Energy=-6.716240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007610 0.034041 0.028525 2 6 0 0.014900 0.087288 1.527165 3 6 0 1.124519 0.030218 2.280312 4 6 0 1.179823 0.062477 3.746307 5 6 0 0.220987 -0.342255 4.592666 6 6 0 0.339151 -0.288170 6.084682 7 8 0 -0.776688 0.441198 6.601690 8 1 0 -0.776855 0.329410 7.564851 9 1 0 0.342031 -1.315024 6.491610 10 1 0 1.295056 0.179589 6.370827 11 1 0 -0.710178 -0.761061 4.213254 12 1 0 2.111029 0.440892 4.171853 13 1 0 2.089324 -0.020220 1.772675 14 1 0 -0.952069 0.191643 2.020562 15 1 0 -0.595340 -0.822815 -0.329749 16 1 0 -0.477262 0.931873 -0.396267 17 1 0 1.001957 -0.051786 -0.387667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499754 0.000000 3 C 2.520372 1.342290 0.000000 4 C 3.902909 2.506442 1.467392 0.000000 5 C 4.585328 3.102301 2.510396 1.341454 0.000000 6 C 6.074628 4.584438 3.897616 2.509519 1.497665 7 O 6.630517 5.148075 4.738967 3.482037 2.375991 8 H 7.581239 6.094190 5.624153 4.298967 3.206354 9 H 6.611633 5.169063 4.489655 3.183723 2.137035 10 H 6.476335 5.010826 4.096793 2.629658 2.141915 11 H 4.317145 2.908695 2.780019 2.113849 1.089229 12 H 4.671330 3.393106 2.172506 1.091528 2.088699 13 H 2.728028 2.091666 1.091369 2.174684 3.398049 14 H 2.210215 1.090578 2.098988 2.745878 2.876948 15 H 1.099086 2.156110 3.240062 4.533120 5.012733 16 H 1.098692 2.157577 3.246961 4.545624 5.196191 17 H 1.095357 2.158750 2.672050 4.139375 5.049554 6 7 8 9 10 6 C 0.000000 7 O 1.429815 0.000000 8 H 1.953912 0.969626 0.000000 9 H 1.104548 2.085177 2.260069 0.000000 10 H 1.102012 2.100918 2.396028 1.776714 0.000000 11 H 2.197034 2.674785 3.525163 2.570005 3.092071 12 H 2.707397 3.773992 4.456987 3.404977 2.359995 13 H 4.661363 5.634387 6.471980 5.195950 4.670523 14 H 4.291218 4.591272 5.548768 4.892342 4.896379 15 H 6.504156 7.048083 7.980306 6.903034 7.033927 16 H 6.645129 7.021526 7.989500 7.291271 7.035666 17 H 6.510491 7.228950 8.157942 7.025363 6.768802 11 12 13 14 15 11 H 0.000000 12 H 3.066857 0.000000 13 H 3.787147 2.443185 0.000000 14 H 2.402927 3.751367 3.058825 0.000000 15 H 4.544874 5.402389 3.503108 2.584636 0.000000 16 H 4.916092 5.273332 3.492586 2.571856 1.759914 17 H 4.960136 4.718262 2.418768 3.110794 1.774598 16 17 16 H 0.000000 17 H 1.776442 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 -3.533750 -0.521731 -0.024995 2 6 0 -2.040410 -0.400680 0.042416 3 6 0 -1.366624 0.758651 0.103307 4 6 0 0.091881 0.912098 0.152868 5 6 0 1.003643 0.060077 -0.339318 6 6 0 2.483688 0.275517 -0.261511 7 8 0 3.076657 -0.869577 0.356160 8 1 0 4.037592 -0.791577 0.252749 9 1 0 2.890527 0.410199 -1.279534 10 1 0 2.701795 1.196926 0.302286 11 1 0 0.690715 -0.848193 -0.852682 12 1 0 0.450872 1.827686 0.626427 13 1 0 -1.940418 1.686026 0.145995 14 1 0 -1.480728 -1.336630 0.053035 15 1 0 -3.849131 -1.043503 -0.939478 16 1 0 -3.925636 -1.107900 0.817593 17 1 0 -4.019414 0.459989 -0.012272 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7485195 0.9114448 0.8507432 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 271.9421613809 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.21D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000118 -0.000012 -0.000043 Ang= 0.01 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) = -309.826847238 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000041798 -0.000061143 0.000021975 2 6 0.000082348 -0.000004899 0.000025383 3 6 -0.000039271 -0.000026300 -0.000121626 4 6 -0.000040810 0.000054928 0.000090423 5 6 0.000021328 -0.000053114 0.000062626 6 6 -0.000062797 -0.000008403 -0.000017832 7 8 0.000039624 0.000046580 0.000001018 8 1 -0.000005981 -0.000042378 -0.000013618 9 1 0.000015925 0.000008816 -0.000008222 10 1 0.000008047 0.000028973 -0.000010337 11 1 0.000005806 0.000000739 -0.000029028 12 1 0.000000050 -0.000013708 -0.000001144 13 1 -0.000012153 -0.000004137 -0.000003063 14 1 0.000002954 0.000011738 -0.000006320 15 1 -0.000012972 0.000028780 0.000001515 16 1 -0.000026295 0.000019275 -0.000004266 17 1 -0.000017601 0.000014253 0.000012516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121626 RMS 0.000036022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086131 RMS 0.000023297 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.03D-06 DEPred=-6.72D-07 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 1.6709D+00 4.8752D-02 Trust test= 1.53D+00 RLast= 1.63D-02 DXMaxT set to 9.94D-01 ITU= 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00211 0.00241 0.00266 0.00414 0.01623 Eigenvalues --- 0.01777 0.02053 0.02375 0.02574 0.03382 Eigenvalues --- 0.06544 0.06737 0.07038 0.07527 0.11418 Eigenvalues --- 0.13924 0.15023 0.15780 0.15988 0.16030 Eigenvalues --- 0.16340 0.16363 0.16670 0.17134 0.20321 Eigenvalues --- 0.21553 0.21964 0.22628 0.23612 0.30344 Eigenvalues --- 0.30994 0.31947 0.32143 0.33238 0.33700 Eigenvalues --- 0.33834 0.34156 0.34544 0.34662 0.34897 Eigenvalues --- 0.36622 0.42352 0.53660 0.56848 0.56968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-6.93201016D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.34200 -1.56481 -0.02862 0.35538 -0.09902 RFO-DIIS coefs: -0.02176 0.01683 Iteration 1 RMS(Cart)= 0.00314611 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83412 -0.00003 -0.00008 0.00004 -0.00005 2.83408 R2 2.07697 -0.00002 -0.00005 -0.00001 -0.00005 2.07692 R3 2.07623 0.00003 0.00005 0.00003 0.00008 2.07631 R4 2.06992 -0.00002 -0.00010 0.00005 -0.00005 2.06987 R5 2.53656 -0.00009 -0.00019 0.00006 -0.00013 2.53643 R6 2.06089 -0.00000 -0.00000 -0.00001 -0.00001 2.06088 R7 2.77297 0.00007 0.00004 0.00020 0.00023 2.77320 R8 2.06239 -0.00001 0.00004 -0.00005 -0.00001 2.06238 R9 2.53498 -0.00002 -0.00012 0.00005 -0.00007 2.53491 R10 2.06269 -0.00001 -0.00002 0.00002 0.00001 2.06270 R11 2.83018 -0.00005 -0.00005 -0.00006 -0.00011 2.83006 R12 2.05834 0.00000 0.00006 -0.00004 0.00002 2.05837 R13 2.70196 -0.00003 -0.00030 0.00014 -0.00016 2.70180 R14 2.08729 -0.00001 0.00013 -0.00014 -0.00001 2.08728 R15 2.08250 0.00002 0.00003 0.00003 0.00006 2.08256 R16 1.83233 -0.00001 -0.00004 -0.00001 -0.00005 1.83227 A1 1.94061 0.00001 0.00018 -0.00011 0.00007 1.94068 A2 1.94309 -0.00002 -0.00018 0.00002 -0.00016 1.94293 A3 1.94833 0.00000 -0.00008 0.00013 0.00005 1.94838 A4 1.85716 -0.00001 -0.00016 -0.00000 -0.00016 1.85699 A5 1.88380 0.00001 0.00029 -0.00009 0.00020 1.88400 A6 1.88716 0.00001 -0.00005 0.00005 -0.00000 1.88716 A7 2.17922 0.00004 0.00008 0.00012 0.00019 2.17941 A8 2.02881 -0.00002 0.00001 -0.00004 -0.00003 2.02879 A9 2.07509 -0.00002 -0.00009 -0.00008 -0.00017 2.07492 A10 2.20282 -0.00005 -0.00047 0.00002 -0.00045 2.20237 A11 2.06210 0.00002 0.00026 -0.00007 0.00019 2.06229 A12 2.01794 0.00003 0.00020 0.00005 0.00025 2.01819 A13 2.21025 -0.00002 -0.00044 0.00007 -0.00037 2.20988 A14 2.01448 0.00001 0.00018 0.00003 0.00021 2.01469 A15 2.05829 0.00001 0.00026 -0.00011 0.00015 2.05844 A16 2.16670 -0.00001 0.00031 -0.00022 0.00009 2.16679 A17 2.10283 -0.00002 0.00000 -0.00017 -0.00017 2.10266 A18 2.01346 0.00004 -0.00033 0.00040 0.00007 2.01354 A19 1.89344 0.00003 0.00049 -0.00026 0.00024 1.89368 A20 1.91097 -0.00002 -0.00030 0.00008 -0.00021 1.91076 A21 1.92031 -0.00001 0.00008 -0.00015 -0.00006 1.92025 A22 1.92096 0.00001 0.00000 0.00019 0.00019 1.92115 A23 1.94607 -0.00002 -0.00019 0.00009 -0.00011 1.94597 A24 1.87201 0.00001 -0.00011 0.00005 -0.00006 1.87195 A25 1.87602 -0.00004 -0.00000 -0.00007 -0.00007 1.87594 D1 2.09845 0.00002 0.00072 0.00007 0.00079 2.09924 D2 -1.05583 0.00001 0.00025 0.00016 0.00041 -1.05542 D3 -2.11716 -0.00000 0.00052 0.00001 0.00053 -2.11664 D4 1.01174 -0.00001 0.00005 0.00010 0.00015 1.01189 D5 -0.00635 -0.00000 0.00028 0.00017 0.00045 -0.00591 D6 3.12255 -0.00001 -0.00020 0.00027 0.00007 3.12262 D7 -3.12704 -0.00001 -0.00035 0.00001 -0.00033 -3.12738 D8 0.04332 -0.00000 -0.00022 0.00031 0.00009 0.04341 D9 0.02755 -0.00000 0.00014 -0.00008 0.00005 0.02760 D10 -3.08528 0.00001 0.00027 0.00021 0.00048 -3.08480 D11 0.47215 0.00003 0.00407 0.00049 0.00456 0.47671 D12 -2.68996 0.00001 0.00396 0.00014 0.00411 -2.68585 D13 -2.69757 0.00002 0.00394 0.00020 0.00414 -2.69343 D14 0.42350 0.00000 0.00384 -0.00015 0.00369 0.42719 D15 3.13774 0.00001 -0.00108 0.00096 -0.00012 3.13763 D16 0.01830 0.00000 -0.00035 0.00037 0.00002 0.01833 D17 0.01713 0.00002 -0.00097 0.00131 0.00034 0.01747 D18 -3.10231 0.00002 -0.00024 0.00072 0.00048 -3.10183 D19 2.18768 -0.00001 0.00120 -0.00036 0.00085 2.18853 D20 -1.99875 0.00001 0.00133 -0.00023 0.00110 -1.99765 D21 0.05451 0.00000 0.00107 -0.00021 0.00087 0.05538 D22 -0.97504 -0.00000 0.00052 0.00020 0.00071 -0.97432 D23 1.12171 0.00001 0.00064 0.00032 0.00097 1.12268 D24 -3.10820 0.00001 0.00038 0.00035 0.00073 -3.10747 D25 2.96267 -0.00002 -0.00691 -0.00008 -0.00698 2.95569 D26 0.87216 -0.00002 -0.00685 -0.00013 -0.00698 0.86517 D27 -1.20311 -0.00003 -0.00659 -0.00038 -0.00697 -1.21008 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010658 0.001800 NO RMS Displacement 0.003146 0.001200 NO Predicted change in Energy=-2.751155D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008174 0.033885 0.028878 2 6 0 0.015382 0.088507 1.527428 3 6 0 1.125087 0.029069 2.280143 4 6 0 1.180453 0.063047 3.746219 5 6 0 0.222059 -0.342370 4.592696 6 6 0 0.339670 -0.286846 6.084642 7 8 0 -0.777845 0.440213 6.601052 8 1 0 -0.781478 0.323770 7.563625 9 1 0 0.345091 -1.313461 6.492133 10 1 0 1.294429 0.183420 6.370632 11 1 0 -0.708285 -0.763012 4.213272 12 1 0 2.111179 0.442960 4.171492 13 1 0 2.089637 -0.024481 1.772349 14 1 0 -0.950969 0.196418 2.021255 15 1 0 -0.599156 -0.821158 -0.328293 16 1 0 -0.475124 0.932965 -0.396368 17 1 0 1.000818 -0.055629 -0.387857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499730 0.000000 3 C 2.520416 1.342221 0.000000 4 C 3.902859 2.506207 1.467515 0.000000 5 C 4.585085 3.102295 2.510244 1.341419 0.000000 6 C 6.074219 4.584131 3.897550 2.509495 1.497605 7 O 6.629552 5.147287 4.739245 3.482421 2.376076 8 H 7.579870 6.093111 5.624680 4.299969 3.205815 9 H 6.611641 5.169383 4.489058 3.183182 2.136824 10 H 6.475876 5.010149 4.096901 2.629643 2.141842 11 H 4.316752 2.909044 2.779503 2.113728 1.089240 12 H 4.671215 3.392503 2.172760 1.091532 2.088763 13 H 2.728353 2.091718 1.091365 2.174957 3.397536 14 H 2.210168 1.090571 2.098818 2.745222 2.877254 15 H 1.099058 2.156119 3.240345 4.533263 5.011962 16 H 1.098737 2.157474 3.246754 4.545186 5.196470 17 H 1.095329 2.158743 2.672234 4.139678 5.049216 6 7 8 9 10 6 C 0.000000 7 O 1.429732 0.000000 8 H 1.953769 0.969597 0.000000 9 H 1.104543 2.085239 2.257826 0.000000 10 H 1.102046 2.100798 2.398399 1.776698 0.000000 11 H 2.197037 2.674712 3.522970 2.570176 3.092054 12 H 2.707583 3.774815 4.459623 3.404329 2.360224 13 H 4.661232 5.635136 6.473287 5.194349 4.671165 14 H 4.290735 4.589547 5.546423 4.893695 4.894799 15 H 6.503278 7.045481 7.976620 6.903055 7.033522 16 H 6.644947 7.021277 7.989146 7.291819 7.034587 17 H 6.510286 7.228716 8.157609 7.024697 6.769085 11 12 13 14 15 11 H 0.000000 12 H 3.066838 0.000000 13 H 3.785749 2.444351 0.000000 14 H 2.405065 3.749807 3.058763 0.000000 15 H 4.543248 5.402960 3.503855 2.584495 0.000000 16 H 4.917263 5.272041 3.492569 2.571737 1.759820 17 H 4.959013 4.719020 2.419295 3.110758 1.774682 16 17 16 H 0.000000 17 H 1.776456 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 -3.533266 -0.522565 -0.025485 2 6 0 -2.040102 -0.400534 0.043489 3 6 0 -1.366827 0.759125 0.102209 4 6 0 0.091741 0.912553 0.153580 5 6 0 1.003668 0.061168 -0.339306 6 6 0 2.483663 0.275993 -0.260022 7 8 0 3.076197 -0.870614 0.355063 8 1 0 4.036794 -0.795551 0.246724 9 1 0 2.890927 0.413367 -1.277510 10 1 0 2.701606 1.195943 0.306280 11 1 0 0.690756 -0.846058 -0.854544 12 1 0 0.450410 1.827457 0.628711 13 1 0 -1.940817 1.686509 0.141864 14 1 0 -1.479978 -1.336166 0.057621 15 1 0 -3.847243 -1.047574 -0.938563 16 1 0 -3.925800 -1.106341 0.818520 17 1 0 -4.019491 0.458887 -0.016391 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7414510 0.9116674 0.8508109 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 271.9473105940 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.21D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000189 0.000014 -0.000013 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) = -309.826847801 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.000011810 -0.000012366 0.000010924 2 6 0.000028422 -0.000002254 0.000008363 3 6 -0.000008049 0.000002091 -0.000026914 4 6 -0.000012874 0.000019826 0.000011501 5 6 -0.000014197 -0.000036011 0.000021216 6 6 0.000015864 -0.000026678 -0.000014672 7 8 -0.000004768 0.000020697 0.000007020 8 1 -0.000001730 -0.000008361 0.000004982 9 1 -0.000002901 0.000017921 0.000004276 10 1 -0.000001730 0.000013137 -0.000000570 11 1 0.000008972 0.000004913 -0.000024197 12 1 0.000002786 -0.000004984 -0.000003163 13 1 -0.000001501 -0.000004070 -0.000001123 14 1 -0.000002748 0.000003852 0.000000088 15 1 -0.000003453 0.000005053 -0.000000165 16 1 -0.000007674 0.000003882 0.000001237 17 1 -0.000006230 0.000003353 0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036011 RMS 0.000012499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034176 RMS 0.000010128 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -5.62D-07 DEPred=-2.75D-07 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.49D-02 DXMaxT set to 9.94D-01 ITU= 0 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 -1 0 1 1 0 Eigenvalues --- 0.00213 0.00245 0.00278 0.00291 0.01627 Eigenvalues --- 0.01769 0.02058 0.02363 0.02574 0.03326 Eigenvalues --- 0.06530 0.06678 0.06908 0.07550 0.11466 Eigenvalues --- 0.14000 0.15031 0.15790 0.15992 0.16032 Eigenvalues --- 0.16135 0.16484 0.16788 0.16930 0.19922 Eigenvalues --- 0.21260 0.21979 0.22233 0.23035 0.30480 Eigenvalues --- 0.30996 0.31953 0.32248 0.33276 0.33651 Eigenvalues --- 0.33835 0.34150 0.34542 0.34666 0.34898 Eigenvalues --- 0.35913 0.42781 0.53686 0.56490 0.56963 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.16833139D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.73733 -1.13430 0.26116 0.23725 -0.10144 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142527 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83408 -0.00001 0.00009 -0.00014 -0.00006 2.83402 R2 2.07692 -0.00000 -0.00001 0.00000 -0.00001 2.07691 R3 2.07631 0.00001 -0.00001 0.00004 0.00002 2.07633 R4 2.06987 -0.00001 0.00002 -0.00004 -0.00003 2.06985 R5 2.53643 -0.00003 0.00001 -0.00009 -0.00008 2.53635 R6 2.06088 0.00000 -0.00002 0.00003 0.00001 2.06089 R7 2.77320 0.00001 0.00014 -0.00009 0.00004 2.77324 R8 2.06238 -0.00000 -0.00002 0.00002 0.00000 2.06238 R9 2.53491 0.00000 0.00001 -0.00000 0.00001 2.53492 R10 2.06270 -0.00000 0.00003 -0.00001 0.00001 2.06271 R11 2.83006 0.00000 -0.00002 0.00004 0.00002 2.83008 R12 2.05837 -0.00000 -0.00001 0.00000 -0.00001 2.05836 R13 2.70180 0.00002 0.00003 0.00002 0.00005 2.70185 R14 2.08728 -0.00002 -0.00006 -0.00001 -0.00007 2.08721 R15 2.08256 0.00000 0.00004 -0.00003 0.00002 2.08258 R16 1.83227 0.00001 -0.00001 0.00002 0.00001 1.83228 A1 1.94068 0.00000 0.00001 0.00000 0.00001 1.94069 A2 1.94293 -0.00001 -0.00010 0.00000 -0.00009 1.94283 A3 1.94838 0.00000 0.00009 -0.00002 0.00008 1.94845 A4 1.85699 -0.00000 -0.00001 -0.00005 -0.00006 1.85694 A5 1.88400 0.00000 -0.00000 0.00004 0.00004 1.88404 A6 1.88716 0.00000 0.00000 0.00002 0.00002 1.88718 A7 2.17941 0.00002 0.00015 0.00001 0.00016 2.17957 A8 2.02879 -0.00001 -0.00001 -0.00003 -0.00004 2.02875 A9 2.07492 -0.00001 -0.00014 0.00002 -0.00013 2.07479 A10 2.20237 -0.00003 -0.00039 -0.00002 -0.00042 2.20195 A11 2.06229 0.00001 0.00021 -0.00002 0.00019 2.06248 A12 2.01819 0.00002 0.00018 0.00005 0.00022 2.01842 A13 2.20988 -0.00001 -0.00025 -0.00001 -0.00026 2.20962 A14 2.01469 0.00000 0.00015 -0.00003 0.00011 2.01480 A15 2.05844 0.00001 0.00010 0.00005 0.00015 2.05859 A16 2.16679 -0.00001 -0.00007 0.00000 -0.00007 2.16673 A17 2.10266 -0.00002 -0.00030 0.00000 -0.00030 2.10237 A18 2.01354 0.00003 0.00038 -0.00001 0.00037 2.01391 A19 1.89368 0.00001 0.00001 0.00006 0.00007 1.89375 A20 1.91076 0.00001 0.00006 0.00011 0.00017 1.91094 A21 1.92025 -0.00000 -0.00014 0.00008 -0.00006 1.92019 A22 1.92115 -0.00001 0.00008 -0.00014 -0.00006 1.92110 A23 1.94597 -0.00001 -0.00002 -0.00015 -0.00017 1.94580 A24 1.87195 0.00000 0.00001 0.00004 0.00005 1.87200 A25 1.87594 -0.00001 -0.00004 0.00001 -0.00003 1.87592 D1 2.09924 0.00001 -0.00030 0.00015 -0.00015 2.09908 D2 -1.05542 0.00000 -0.00017 -0.00015 -0.00032 -1.05574 D3 -2.11664 -0.00000 -0.00037 0.00009 -0.00028 -2.11692 D4 1.01189 -0.00000 -0.00024 -0.00021 -0.00045 1.01144 D5 -0.00591 -0.00000 -0.00037 0.00011 -0.00026 -0.00617 D6 3.12262 -0.00000 -0.00024 -0.00019 -0.00043 3.12219 D7 -3.12738 -0.00000 0.00018 -0.00024 -0.00007 -3.12744 D8 0.04341 -0.00000 0.00029 -0.00027 0.00002 0.04343 D9 0.02760 0.00000 0.00004 0.00006 0.00010 0.02770 D10 -3.08480 0.00000 0.00015 0.00003 0.00019 -3.08461 D11 0.47671 0.00001 0.00253 -0.00001 0.00252 0.47923 D12 -2.68585 0.00000 0.00243 0.00002 0.00245 -2.68341 D13 -2.69343 0.00000 0.00242 0.00001 0.00244 -2.69099 D14 0.42719 0.00000 0.00232 0.00004 0.00237 0.42956 D15 3.13763 0.00001 0.00086 -0.00012 0.00074 3.13836 D16 0.01833 0.00000 0.00034 -0.00021 0.00013 0.01846 D17 0.01747 0.00001 0.00097 -0.00016 0.00081 0.01828 D18 -3.10183 0.00000 0.00045 -0.00024 0.00020 -3.10163 D19 2.18853 -0.00001 -0.00084 -0.00029 -0.00113 2.18740 D20 -1.99765 -0.00000 -0.00071 -0.00035 -0.00105 -1.99871 D21 0.05538 0.00000 -0.00074 -0.00019 -0.00093 0.05445 D22 -0.97432 0.00000 -0.00036 -0.00020 -0.00056 -0.97488 D23 1.12268 0.00000 -0.00022 -0.00027 -0.00048 1.12219 D24 -3.10747 0.00001 -0.00025 -0.00010 -0.00036 -3.10783 D25 2.95569 0.00000 -0.00163 -0.00003 -0.00166 2.95403 D26 0.86517 -0.00001 -0.00176 -0.00012 -0.00188 0.86329 D27 -1.21008 -0.00000 -0.00181 0.00001 -0.00180 -1.21188 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004605 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-4.261411D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008619 0.034086 0.029297 2 6 0 0.015757 0.089103 1.527790 3 6 0 1.125611 0.028550 2.280120 4 6 0 1.180918 0.063019 3.746209 5 6 0 0.222830 -0.343474 4.592520 6 6 0 0.339725 -0.286649 6.084484 7 8 0 -0.778463 0.440141 6.599890 8 1 0 -0.783268 0.323187 7.562401 9 1 0 0.345692 -1.312819 6.492980 10 1 0 1.293993 0.184646 6.370455 11 1 0 -0.706719 -0.765449 4.212640 12 1 0 2.111139 0.444165 4.171500 13 1 0 2.090020 -0.026306 1.772195 14 1 0 -0.950222 0.198491 2.022032 15 1 0 -0.600684 -0.820422 -0.327344 16 1 0 -0.474967 0.933531 -0.395871 17 1 0 1.000029 -0.056503 -0.388003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499700 0.000000 3 C 2.520459 1.342179 0.000000 4 C 3.902726 2.505926 1.467537 0.000000 5 C 4.584662 3.102027 2.510101 1.341421 0.000000 6 C 6.073673 4.583624 3.897455 2.509462 1.497615 7 O 6.627989 5.145893 4.738705 3.482082 2.376168 8 H 7.578345 6.091779 5.624333 4.299888 3.205755 9 H 6.612027 5.169852 4.489514 3.183596 2.136932 10 H 6.475319 5.009433 4.096774 2.629495 2.141811 11 H 4.315896 2.908720 2.778939 2.113550 1.089235 12 H 4.671122 3.392034 2.172860 1.091538 2.088862 13 H 2.728668 2.091798 1.091367 2.175127 3.397238 14 H 2.210122 1.090577 2.098708 2.744613 2.877010 15 H 1.099053 2.156097 3.240326 4.533035 5.011059 16 H 1.098749 2.157392 3.246809 4.544950 5.196316 17 H 1.095316 2.158762 2.672430 4.139893 5.048960 6 7 8 9 10 6 C 0.000000 7 O 1.429760 0.000000 8 H 1.953779 0.969602 0.000000 9 H 1.104505 2.085192 2.257150 0.000000 10 H 1.102054 2.100712 2.398946 1.776707 0.000000 11 H 2.197293 2.675361 3.523051 2.570435 3.092199 12 H 2.707675 3.774506 4.459869 3.404860 2.360187 13 H 4.661238 5.634928 6.473362 5.194575 4.671419 14 H 4.289854 4.587449 5.544287 4.894163 4.893412 15 H 6.502370 7.043238 7.974287 6.903253 7.032814 16 H 6.644363 7.019702 7.987595 7.292177 7.033720 17 H 6.510150 7.227748 8.156791 7.025270 6.769145 11 12 13 14 15 11 H 0.000000 12 H 3.066787 0.000000 13 H 3.784687 2.445087 0.000000 14 H 2.405668 3.748666 3.058762 0.000000 15 H 4.541555 5.403032 3.504079 2.584555 0.000000 16 H 4.917176 5.271461 3.492987 2.571460 1.759788 17 H 4.957974 4.719565 2.419804 3.110750 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 -3.532686 -0.523156 -0.025641 2 6 0 -2.039643 -0.400343 0.043934 3 6 0 -1.366793 0.759547 0.101993 4 6 0 0.091785 0.912886 0.153981 5 6 0 1.003575 0.062094 -0.340188 6 6 0 2.483626 0.276088 -0.259525 7 8 0 3.075201 -0.871427 0.354852 8 1 0 4.035823 -0.797418 0.245966 9 1 0 2.891909 0.414388 -1.276437 10 1 0 2.701530 1.195255 0.308079 11 1 0 0.690205 -0.844069 -0.857006 12 1 0 0.450456 1.827009 0.630623 13 1 0 -1.940927 1.686887 0.140621 14 1 0 -1.479111 -1.335718 0.059285 15 1 0 -3.845994 -1.048951 -0.938490 16 1 0 -3.925217 -1.106667 0.818565 17 1 0 -4.019474 0.458009 -0.017345 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7334511 0.9119752 0.8510252 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 271.9556854052 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.22D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000171 0.000013 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) = -309.826847875 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000001141 0.000001956 -0.000003737 2 6 -0.000008465 0.000001373 -0.000006479 3 6 0.000005986 -0.000002831 0.000008280 4 6 0.000002407 0.000000787 0.000002836 5 6 -0.000002019 0.000005307 0.000006223 6 6 0.000014779 -0.000009754 -0.000002424 7 8 -0.000015331 0.000008921 0.000001431 8 1 0.000001601 -0.000001094 -0.000001710 9 1 0.000000510 -0.000000148 -0.000001701 10 1 -0.000000822 -0.000001062 -0.000004493 11 1 0.000000695 -0.000001377 0.000002578 12 1 -0.000000098 -0.000001131 0.000001124 13 1 0.000000092 0.000001827 -0.000000924 14 1 0.000000974 -0.000000071 -0.000000184 15 1 -0.000001235 -0.000001154 -0.000000187 16 1 0.000000744 -0.000001474 0.000000092 17 1 0.000001320 -0.000000075 -0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015331 RMS 0.000004483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014539 RMS 0.000003261 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -7.45D-08 DEPred=-4.26D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 6.33D-03 DXMaxT set to 9.94D-01 ITU= 0 0 1 1 1 1 1 1 1 -1 1 -1 1 1 1 0 -1 0 1 1 ITU= 0 Eigenvalues --- 0.00206 0.00239 0.00273 0.00281 0.01644 Eigenvalues --- 0.01715 0.02062 0.02366 0.02601 0.02933 Eigenvalues --- 0.06410 0.06717 0.06893 0.07526 0.11511 Eigenvalues --- 0.13962 0.14881 0.15082 0.15801 0.15985 Eigenvalues --- 0.16033 0.16399 0.16582 0.17009 0.19856 Eigenvalues --- 0.21063 0.21745 0.22017 0.23423 0.30448 Eigenvalues --- 0.31000 0.31933 0.32398 0.33223 0.33552 Eigenvalues --- 0.33838 0.34134 0.34543 0.34686 0.34906 Eigenvalues --- 0.36095 0.42640 0.53679 0.56861 0.57745 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.10579314D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.91501 0.10939 -0.02440 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83402 0.00000 0.00000 0.00001 0.00002 2.83404 R2 2.07691 0.00000 -0.00000 0.00001 0.00000 2.07691 R3 2.07633 -0.00000 0.00000 -0.00001 -0.00000 2.07633 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.53635 0.00001 0.00000 0.00002 0.00002 2.53637 R6 2.06089 -0.00000 -0.00000 -0.00000 -0.00000 2.06089 R7 2.77324 0.00000 0.00000 0.00001 0.00001 2.77325 R8 2.06238 0.00000 -0.00000 0.00000 0.00000 2.06238 R9 2.53492 0.00000 -0.00000 0.00000 -0.00000 2.53492 R10 2.06271 -0.00000 -0.00000 -0.00000 -0.00000 2.06271 R11 2.83008 -0.00001 -0.00000 -0.00002 -0.00003 2.83006 R12 2.05836 -0.00000 0.00000 -0.00000 -0.00000 2.05835 R13 2.70185 0.00001 -0.00001 0.00004 0.00003 2.70188 R14 2.08721 -0.00000 0.00001 -0.00001 0.00000 2.08721 R15 2.08258 -0.00000 0.00000 -0.00001 -0.00001 2.08257 R16 1.83228 -0.00000 -0.00000 -0.00000 -0.00000 1.83228 A1 1.94069 -0.00000 0.00000 -0.00001 -0.00001 1.94068 A2 1.94283 0.00000 0.00000 -0.00000 0.00000 1.94283 A3 1.94845 0.00000 -0.00001 0.00001 0.00000 1.94846 A4 1.85694 -0.00000 0.00000 -0.00000 -0.00000 1.85694 A5 1.88404 0.00000 0.00000 0.00000 0.00001 1.88405 A6 1.88718 -0.00000 -0.00000 0.00000 -0.00000 1.88718 A7 2.17957 0.00000 -0.00001 0.00001 0.00000 2.17957 A8 2.02875 -0.00000 0.00000 -0.00000 -0.00000 2.02875 A9 2.07479 -0.00000 0.00001 -0.00001 -0.00000 2.07479 A10 2.20195 0.00001 0.00002 0.00001 0.00004 2.20199 A11 2.06248 -0.00000 -0.00001 -0.00001 -0.00002 2.06245 A12 2.01842 -0.00000 -0.00001 -0.00000 -0.00001 2.01840 A13 2.20962 0.00000 0.00001 0.00001 0.00002 2.20964 A14 2.01480 -0.00000 -0.00000 -0.00000 -0.00000 2.01480 A15 2.05859 -0.00000 -0.00001 -0.00001 -0.00002 2.05857 A16 2.16673 -0.00000 0.00001 -0.00002 -0.00001 2.16672 A17 2.10237 0.00000 0.00002 0.00000 0.00003 2.10239 A18 2.01391 -0.00000 -0.00003 0.00001 -0.00002 2.01389 A19 1.89375 -0.00001 -0.00000 -0.00003 -0.00003 1.89372 A20 1.91094 0.00000 -0.00002 0.00001 -0.00001 1.91093 A21 1.92019 -0.00000 0.00000 -0.00003 -0.00003 1.92016 A22 1.92110 0.00000 0.00001 0.00001 0.00002 1.92111 A23 1.94580 0.00000 0.00001 0.00002 0.00003 1.94582 A24 1.87200 0.00000 -0.00001 0.00002 0.00001 1.87201 A25 1.87592 -0.00000 0.00000 -0.00002 -0.00002 1.87590 D1 2.09908 0.00000 0.00003 0.00001 0.00004 2.09912 D2 -1.05574 0.00000 0.00004 0.00002 0.00006 -1.05569 D3 -2.11692 -0.00000 0.00004 -0.00000 0.00004 -2.11688 D4 1.01144 0.00000 0.00004 0.00001 0.00005 1.01150 D5 -0.00617 0.00000 0.00003 0.00000 0.00004 -0.00613 D6 3.12219 0.00000 0.00004 0.00002 0.00006 3.12225 D7 -3.12744 0.00000 -0.00000 0.00001 0.00001 -3.12743 D8 0.04343 0.00000 0.00000 0.00005 0.00005 0.04348 D9 0.02770 0.00000 -0.00001 -0.00000 -0.00001 0.02770 D10 -3.08461 0.00000 -0.00000 0.00003 0.00003 -3.08458 D11 0.47923 0.00000 -0.00010 0.00004 -0.00006 0.47916 D12 -2.68341 -0.00000 -0.00011 0.00001 -0.00010 -2.68350 D13 -2.69099 -0.00000 -0.00011 0.00000 -0.00010 -2.69110 D14 0.42956 -0.00000 -0.00011 -0.00002 -0.00014 0.42942 D15 3.13836 -0.00000 -0.00007 0.00001 -0.00005 3.13831 D16 0.01846 0.00000 -0.00001 0.00002 0.00001 0.01847 D17 0.01828 -0.00000 -0.00006 0.00004 -0.00002 0.01826 D18 -3.10163 0.00000 -0.00001 0.00005 0.00005 -3.10158 D19 2.18740 0.00000 0.00012 0.00001 0.00012 2.18753 D20 -1.99871 0.00000 0.00012 0.00001 0.00013 -1.99858 D21 0.05445 0.00000 0.00010 0.00002 0.00012 0.05458 D22 -0.97488 -0.00000 0.00006 -0.00000 0.00006 -0.97482 D23 1.12219 -0.00000 0.00006 0.00000 0.00006 1.12226 D24 -3.10783 -0.00000 0.00005 0.00001 0.00006 -3.10777 D25 2.95403 0.00000 -0.00003 0.00003 0.00000 2.95403 D26 0.86329 0.00000 -0.00001 0.00002 0.00001 0.86330 D27 -1.21188 -0.00000 -0.00002 -0.00001 -0.00003 -1.21191 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000179 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.500306D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4675 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3414 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0915 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4976 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4298 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1045 -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) 111.1933 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3161 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6382 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3947 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9475 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1274 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8803 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2386 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.8769 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.1627 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.1712 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.6467 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.6017 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.4396 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.9483 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.1442 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.4567 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.3885 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5038 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4886 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0185 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0707 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.486 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2578 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4821 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.2685 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -60.4897 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.2903 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 57.9515 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.3535 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 178.8883 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.1892 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 2.4881 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 1.5874 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -176.7353 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 27.4577 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -153.7479 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) -154.1826 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) 24.6118 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.815 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) 1.0574 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) 1.0474 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) -177.7101 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 125.3289 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.5176 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.1198 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.8566 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 64.2969 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -178.0657 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.2533 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.4628 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.4359 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008619 0.034086 0.029297 2 6 0 0.015757 0.089103 1.527790 3 6 0 1.125611 0.028550 2.280120 4 6 0 1.180918 0.063019 3.746209 5 6 0 0.222830 -0.343474 4.592520 6 6 0 0.339725 -0.286649 6.084484 7 8 0 -0.778463 0.440141 6.599890 8 1 0 -0.783268 0.323187 7.562401 9 1 0 0.345692 -1.312819 6.492980 10 1 0 1.293993 0.184646 6.370455 11 1 0 -0.706719 -0.765449 4.212640 12 1 0 2.111139 0.444165 4.171500 13 1 0 2.090020 -0.026306 1.772195 14 1 0 -0.950222 0.198491 2.022032 15 1 0 -0.600684 -0.820422 -0.327344 16 1 0 -0.474967 0.933531 -0.395871 17 1 0 1.000029 -0.056503 -0.388003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499700 0.000000 3 C 2.520459 1.342179 0.000000 4 C 3.902726 2.505926 1.467537 0.000000 5 C 4.584662 3.102027 2.510101 1.341421 0.000000 6 C 6.073673 4.583624 3.897455 2.509462 1.497615 7 O 6.627989 5.145893 4.738705 3.482082 2.376168 8 H 7.578345 6.091779 5.624333 4.299888 3.205755 9 H 6.612027 5.169852 4.489514 3.183596 2.136932 10 H 6.475319 5.009433 4.096774 2.629495 2.141811 11 H 4.315896 2.908720 2.778939 2.113550 1.089235 12 H 4.671122 3.392034 2.172860 1.091538 2.088862 13 H 2.728668 2.091798 1.091367 2.175127 3.397238 14 H 2.210122 1.090577 2.098708 2.744613 2.877010 15 H 1.099053 2.156097 3.240326 4.533035 5.011059 16 H 1.098749 2.157392 3.246809 4.544950 5.196316 17 H 1.095316 2.158762 2.672430 4.139893 5.048960 6 7 8 9 10 6 C 0.000000 7 O 1.429760 0.000000 8 H 1.953779 0.969602 0.000000 9 H 1.104505 2.085192 2.257150 0.000000 10 H 1.102054 2.100712 2.398946 1.776707 0.000000 11 H 2.197293 2.675361 3.523051 2.570435 3.092199 12 H 2.707675 3.774506 4.459869 3.404860 2.360187 13 H 4.661238 5.634928 6.473362 5.194575 4.671419 14 H 4.289854 4.587449 5.544287 4.894163 4.893412 15 H 6.502370 7.043238 7.974287 6.903253 7.032814 16 H 6.644363 7.019702 7.987595 7.292177 7.033720 17 H 6.510150 7.227748 8.156791 7.025270 6.769145 11 12 13 14 15 11 H 0.000000 12 H 3.066787 0.000000 13 H 3.784687 2.445087 0.000000 14 H 2.405668 3.748666 3.058762 0.000000 15 H 4.541555 5.403032 3.504079 2.584555 0.000000 16 H 4.917176 5.271461 3.492987 2.571460 1.759788 17 H 4.957974 4.719565 2.419804 3.110750 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 -3.532686 -0.523156 -0.025641 2 6 0 -2.039643 -0.400343 0.043934 3 6 0 -1.366793 0.759547 0.101993 4 6 0 0.091785 0.912886 0.153981 5 6 0 1.003575 0.062094 -0.340188 6 6 0 2.483626 0.276088 -0.259525 7 8 0 3.075201 -0.871427 0.354852 8 1 0 4.035823 -0.797418 0.245966 9 1 0 2.891909 0.414388 -1.276437 10 1 0 2.701530 1.195255 0.308079 11 1 0 0.690205 -0.844069 -0.857006 12 1 0 0.450456 1.827009 0.630623 13 1 0 -1.940927 1.686887 0.140621 14 1 0 -1.479111 -1.335718 0.059285 15 1 0 -3.845994 -1.048951 -0.938490 16 1 0 -3.925217 -1.106667 0.818565 17 1 0 -4.019474 0.458009 -0.017345 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7334511 0.9119752 0.8510252 ********************************************************************** 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 -- -19.13804 -10.23161 -10.18656 -10.18651 -10.18214 Alpha occ. eigenvalues -- -10.18156 -10.18093 -1.00905 -0.80682 -0.76443 Alpha occ. eigenvalues -- -0.70318 -0.64174 -0.58014 -0.52840 -0.50149 Alpha occ. eigenvalues -- -0.47511 -0.44757 -0.41914 -0.40952 -0.40038 Alpha occ. eigenvalues -- -0.38018 -0.35545 -0.34566 -0.32587 -0.29664 Alpha occ. eigenvalues -- -0.26470 -0.21575 Alpha virt. eigenvalues -- -0.01892 0.07325 0.09417 0.11544 0.11963 Alpha virt. eigenvalues -- 0.13493 0.15012 0.15431 0.17401 0.17787 Alpha virt. eigenvalues -- 0.19717 0.21185 0.22278 0.25755 0.28336 Alpha virt. eigenvalues -- 0.36345 0.36916 0.46635 0.48792 0.51790 Alpha virt. eigenvalues -- 0.53204 0.54367 0.57720 0.58793 0.59432 Alpha virt. eigenvalues -- 0.62203 0.64920 0.66462 0.67522 0.71584 Alpha virt. eigenvalues -- 0.72533 0.74493 0.76951 0.77626 0.81730 Alpha virt. eigenvalues -- 0.83758 0.86144 0.87543 0.88621 0.89423 Alpha virt. eigenvalues -- 0.90760 0.92323 0.93105 0.95541 0.97874 Alpha virt. eigenvalues -- 0.99050 0.99963 1.03411 1.10116 1.16012 Alpha virt. eigenvalues -- 1.18801 1.24521 1.25024 1.31337 1.37951 Alpha virt. eigenvalues -- 1.43336 1.44043 1.50974 1.58161 1.62181 Alpha virt. eigenvalues -- 1.63633 1.66471 1.76135 1.78799 1.80370 Alpha virt. eigenvalues -- 1.85166 1.89426 1.92934 1.96614 1.97960 Alpha virt. eigenvalues -- 2.04169 2.08056 2.10876 2.15913 2.17202 Alpha virt. eigenvalues -- 2.24056 2.27168 2.31763 2.35893 2.36223 Alpha virt. eigenvalues -- 2.39222 2.45857 2.47247 2.51947 2.54226 Alpha virt. eigenvalues -- 2.71081 2.72234 2.77783 2.86811 2.94610 Alpha virt. eigenvalues -- 3.12831 3.71284 4.09509 4.15128 4.20447 Alpha virt. eigenvalues -- 4.32605 4.40001 4.51840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101209 0.365963 -0.021833 0.005454 0.000217 -0.000001 2 C 0.365963 4.858926 0.684192 -0.035424 -0.015134 0.000185 3 C -0.021833 0.684192 4.843279 0.405080 -0.036149 0.005038 4 C 0.005454 -0.035424 0.405080 4.860844 0.655803 -0.011629 5 C 0.000217 -0.015134 -0.036149 0.655803 4.910497 0.379455 6 C -0.000001 0.000185 0.005038 -0.011629 0.379455 4.852930 7 O -0.000000 -0.000003 -0.000050 0.000166 -0.046465 0.227323 8 H 0.000000 0.000000 0.000004 -0.000078 0.006130 -0.017922 9 H 0.000000 0.000016 -0.000306 -0.001523 -0.034091 0.352559 10 H 0.000000 -0.000003 0.000323 -0.001856 -0.052534 0.361173 11 H -0.000093 0.004682 -0.010185 -0.042970 0.356648 -0.051695 12 H -0.000166 0.004932 -0.042966 0.352940 -0.052596 -0.011925 13 H -0.011195 -0.053614 0.354515 -0.043761 0.004945 -0.000167 14 H -0.056306 0.362730 -0.042553 -0.012069 0.005585 -0.000084 15 H 0.365688 -0.029582 -0.000912 -0.000097 -0.000005 -0.000000 16 H 0.367615 -0.031372 -0.001399 -0.000169 0.000012 0.000000 17 H 0.373592 -0.036381 -0.005172 0.000111 0.000010 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000093 -0.000166 2 C -0.000003 0.000000 0.000016 -0.000003 0.004682 0.004932 3 C -0.000050 0.000004 -0.000306 0.000323 -0.010185 -0.042966 4 C 0.000166 -0.000078 -0.001523 -0.001856 -0.042970 0.352940 5 C -0.046465 0.006130 -0.034091 -0.052534 0.356648 -0.052596 6 C 0.227323 -0.017922 0.352559 0.361173 -0.051695 -0.011925 7 O 8.283395 0.224733 -0.041817 -0.037703 0.003103 0.000026 8 H 0.224733 0.406612 -0.005663 -0.002159 -0.000159 -0.000009 9 H -0.041817 -0.005663 0.664321 -0.055905 -0.002687 0.000218 10 H -0.037703 -0.002159 -0.055905 0.649803 0.005701 0.008194 11 H 0.003103 -0.000159 -0.002687 0.005701 0.593965 0.006679 12 H 0.000026 -0.000009 0.000218 0.008194 0.006679 0.616634 13 H 0.000000 -0.000000 0.000008 -0.000005 0.000079 -0.004178 14 H -0.000003 0.000000 0.000007 0.000000 0.003058 0.000085 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000004 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000006 0.000006 17 H -0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000005 13 14 15 16 17 1 C -0.011195 -0.056306 0.365688 0.367615 0.373592 2 C -0.053614 0.362730 -0.029582 -0.031372 -0.036381 3 C 0.354515 -0.042553 -0.000912 -0.001399 -0.005172 4 C -0.043761 -0.012069 -0.000097 -0.000169 0.000111 5 C 0.004945 0.005585 -0.000005 0.000012 0.000010 6 C -0.000167 -0.000084 -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 0.000008 0.000007 -0.000000 0.000000 0.000000 10 H -0.000005 0.000000 0.000000 -0.000000 -0.000000 11 H 0.000079 0.003058 -0.000004 0.000006 0.000002 12 H -0.004178 0.000085 0.000000 0.000006 -0.000005 13 H 0.620482 0.006935 0.000100 0.000185 0.007326 14 H 0.006935 0.597595 -0.000891 -0.000319 0.004535 15 H 0.000100 -0.000891 0.574341 -0.037100 -0.028444 16 H 0.000185 -0.000319 -0.037100 0.572840 -0.027973 17 H 0.007326 0.004535 -0.028444 -0.027973 0.559105 Mulliken charges: 1 1 C -0.490145 2 C -0.080115 3 C -0.130905 4 C -0.130823 5 C -0.082326 6 C -0.085241 7 O -0.612704 8 H 0.388512 9 H 0.124865 10 H 0.124973 11 H 0.133870 12 H 0.122132 13 H 0.118344 14 H 0.131694 15 H 0.156907 16 H 0.157667 17 H 0.153294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022277 2 C 0.051580 3 C -0.012561 4 C -0.008691 5 C 0.051544 6 C 0.164597 7 O -0.224192 Electronic spatial extent (au): = 1348.5399 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4420 Y= 0.8908 Z= -0.7722 Tot= 1.2590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1602 YY= -42.5594 ZZ= -45.3309 XY= 2.6762 XZ= -1.9522 YZ= 1.7291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8567 YY= -2.5426 ZZ= -5.3141 XY= 2.6762 XZ= -1.9522 YZ= 1.7291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.7760 YYY= -0.7808 ZZZ= 0.2195 XYY= -0.8492 XXY= -1.1701 XXZ= -3.7574 XZZ= 4.8807 YZZ= -2.2417 YYZ= 1.3124 XYZ= 1.8631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.7235 YYYY= -182.5539 ZZZZ= -75.8853 XXXY= -28.5146 XXXZ= -0.3645 YYYX= -8.9294 YYYZ= 2.3339 ZZZX= 2.8171 ZZZY= 0.0492 XXYY= -277.0528 XXZZ= -265.8822 YYZZ= -43.4060 XXYZ= 2.8698 YYXZ= 1.0400 ZZXY= 0.3740 N-N= 2.719556854052D+02 E-N=-1.264030581007D+03 KE= 3.068656586525D+02 B after Tr= 0.013332 -0.055529 0.010985 Rot= 0.997820 -0.009714 0.004390 -0.065127 Ang= -7.57 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=1.49970038 B2=1.34217855 B3=1.46753706 B4=1.34142115 B5=1.49761506 B6=1.42975954 B7=0.96960224 B8=1.10450516 B9=1.10205443 B10=1.08923524 B11=1.09153785 B12=1.09136658 B13=1.0905767 B14=1.09905282 B15=1.098749 B16=1.09531556 A1=124.8802667 A2=126.16267761 A3=126.60170637 A4=124.14423368 A5=108.50379871 A6=107.48213309 A7=109.48859091 A8=110.01851463 A9=115.3884613 A10=117.9482754 A11=115.64671876 A12=116.23863845 A13=111.19332909 A14=111.31607686 A15=111.63823979 D1=-179.18924988 D2=27.4576593 D3=179.81498117 D4=125.3289025 D5=169.25331958 D6=-114.51759087 D7=3.11983399 D8=-55.85658598 D9=1.04742006 D10=-154.18260143 D11=179.24182172 D12=120.26850834 D13=-121.29031142 D14=-0.35348136 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H10O1\BESSELMAN\22-Dec-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H10O hexa-2,4-die n-1-ol\\0,1\C,-0.0086191688,0.034086307,0.0292970258\C,0.0157573358,0. 0891034669,1.527789642\C,1.125611261,0.0285497577,2.2801198624\C,1.180 9179648,0.0630192787,3.7462092323\C,0.2228299739,-0.3434737609,4.59251 97612\C,0.3397254174,-0.2866485345,6.0844839805\O,-0.7784633294,0.4401 406542,6.5998903786\H,-0.7832675602,0.3231868536,7.5624012799\H,0.3456 922718,-1.3128193938,6.492980497\H,1.2939927136,0.1846459432,6.3704549 828\H,-0.7067192312,-0.7654489693,4.2126400433\H,2.1111385971,0.444165 3455,4.1714998832\H,2.0900202417,-0.0263061062,1.7721954952\H,-0.95022 22622,0.1984911016,2.0220317885\H,-0.6006835109,-0.8204218736,-0.32734 38245\H,-0.474967082,0.9335312497,-0.3958709234\H,1.0000288075,-0.0565 026318,-0.3880027107\\Version=ES64L-G16RevC.01\State=1-A\HF=-309.82684 79\RMSD=3.087e-09\RMSF=4.483e-06\Dipole=0.3049637,-0.3379416,0.195313\ Quadrupole=-1.8717509,-4.1850258,6.0567767,1.1627392,1.2925899,-1.5798 157\PG=C01 [X(C6H10O1)]\\@ The archive entry for this job was punched. A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 39 minutes 9.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 20.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:24:05 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.chk" ------------------------- C6H10O hexa-2,4-dien-1-ol ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0086191688,0.034086307,0.0292970258 C,0,0.0157573358,0.0891034669,1.527789642 C,0,1.125611261,0.0285497577,2.2801198624 C,0,1.1809179648,0.0630192787,3.7462092323 C,0,0.2228299739,-0.3434737609,4.5925197612 C,0,0.3397254174,-0.2866485345,6.0844839805 O,0,-0.7784633294,0.4401406542,6.5998903786 H,0,-0.7832675602,0.3231868536,7.5624012799 H,0,0.3456922718,-1.3128193938,6.492980497 H,0,1.2939927136,0.1846459432,6.3704549828 H,0,-0.7067192312,-0.7654489693,4.2126400433 H,0,2.1111385971,0.4441653455,4.1714998832 H,0,2.0900202417,-0.0263061062,1.7721954952 H,0,-0.9502222622,0.1984911016,2.0220317885 H,0,-0.6006835109,-0.8204218736,-0.3273438245 H,0,-0.474967082,0.9335312497,-0.3958709234 H,0,1.0000288075,-0.0565026318,-0.3880027107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0991 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0953 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3422 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4675 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0914 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3414 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.0915 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4976 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.4298 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.1045 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) 111.1933 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 111.3161 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 111.6382 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 106.3947 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 107.9475 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 108.1274 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.8803 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.2386 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 118.8769 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 126.1627 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.1712 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 115.6467 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 126.6017 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 115.4396 calculate D2E/DX2 analytically ! ! A15 A(5,4,12) 117.9483 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 124.1442 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 120.4567 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 115.3885 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 108.5038 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 109.4886 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 110.0185 calculate D2E/DX2 analytically ! ! A22 A(7,6,9) 110.0707 calculate D2E/DX2 analytically ! ! A23 A(7,6,10) 111.486 calculate D2E/DX2 analytically ! ! A24 A(9,6,10) 107.2578 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 107.4821 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 120.2685 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) -60.4897 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -121.2903 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 57.9515 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) -0.3535 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) 178.8883 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.1892 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,13) 2.4881 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 1.5874 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,13) -176.7353 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 27.4577 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,12) -153.7479 calculate D2E/DX2 analytically ! ! D13 D(13,3,4,5) -154.1826 calculate D2E/DX2 analytically ! ! D14 D(13,3,4,12) 24.6118 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.815 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,11) 1.0574 calculate D2E/DX2 analytically ! ! D17 D(12,4,5,6) 1.0474 calculate D2E/DX2 analytically ! ! D18 D(12,4,5,11) -177.7101 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 125.3289 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,9) -114.5176 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,10) 3.1198 calculate D2E/DX2 analytically ! ! D22 D(11,5,6,7) -55.8566 calculate D2E/DX2 analytically ! ! D23 D(11,5,6,9) 64.2969 calculate D2E/DX2 analytically ! ! D24 D(11,5,6,10) -178.0657 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,8) 169.2533 calculate D2E/DX2 analytically ! ! D26 D(9,6,7,8) 49.4628 calculate D2E/DX2 analytically ! ! D27 D(10,6,7,8) -69.4359 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008619 0.034086 0.029297 2 6 0 0.015757 0.089103 1.527790 3 6 0 1.125611 0.028550 2.280120 4 6 0 1.180918 0.063019 3.746209 5 6 0 0.222830 -0.343474 4.592520 6 6 0 0.339725 -0.286649 6.084484 7 8 0 -0.778463 0.440141 6.599890 8 1 0 -0.783268 0.323187 7.562401 9 1 0 0.345692 -1.312819 6.492980 10 1 0 1.293993 0.184646 6.370455 11 1 0 -0.706719 -0.765449 4.212640 12 1 0 2.111139 0.444165 4.171500 13 1 0 2.090020 -0.026306 1.772195 14 1 0 -0.950222 0.198491 2.022032 15 1 0 -0.600684 -0.820422 -0.327344 16 1 0 -0.474967 0.933531 -0.395871 17 1 0 1.000029 -0.056503 -0.388003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499700 0.000000 3 C 2.520459 1.342179 0.000000 4 C 3.902726 2.505926 1.467537 0.000000 5 C 4.584662 3.102027 2.510101 1.341421 0.000000 6 C 6.073673 4.583624 3.897455 2.509462 1.497615 7 O 6.627989 5.145893 4.738705 3.482082 2.376168 8 H 7.578345 6.091779 5.624333 4.299888 3.205755 9 H 6.612027 5.169852 4.489514 3.183596 2.136932 10 H 6.475319 5.009433 4.096774 2.629495 2.141811 11 H 4.315896 2.908720 2.778939 2.113550 1.089235 12 H 4.671122 3.392034 2.172860 1.091538 2.088862 13 H 2.728668 2.091798 1.091367 2.175127 3.397238 14 H 2.210122 1.090577 2.098708 2.744613 2.877010 15 H 1.099053 2.156097 3.240326 4.533035 5.011059 16 H 1.098749 2.157392 3.246809 4.544950 5.196316 17 H 1.095316 2.158762 2.672430 4.139893 5.048960 6 7 8 9 10 6 C 0.000000 7 O 1.429760 0.000000 8 H 1.953779 0.969602 0.000000 9 H 1.104505 2.085192 2.257150 0.000000 10 H 1.102054 2.100712 2.398946 1.776707 0.000000 11 H 2.197293 2.675361 3.523051 2.570435 3.092199 12 H 2.707675 3.774506 4.459869 3.404860 2.360187 13 H 4.661238 5.634928 6.473362 5.194575 4.671419 14 H 4.289854 4.587449 5.544287 4.894163 4.893412 15 H 6.502370 7.043238 7.974287 6.903253 7.032814 16 H 6.644363 7.019702 7.987595 7.292177 7.033720 17 H 6.510150 7.227748 8.156791 7.025270 6.769145 11 12 13 14 15 11 H 0.000000 12 H 3.066787 0.000000 13 H 3.784687 2.445087 0.000000 14 H 2.405668 3.748666 3.058762 0.000000 15 H 4.541555 5.403032 3.504079 2.584555 0.000000 16 H 4.917176 5.271461 3.492987 2.571460 1.759788 17 H 4.957974 4.719565 2.419804 3.110750 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 -3.532686 -0.523156 -0.025641 2 6 0 -2.039643 -0.400343 0.043934 3 6 0 -1.366793 0.759547 0.101993 4 6 0 0.091785 0.912886 0.153981 5 6 0 1.003575 0.062094 -0.340188 6 6 0 2.483626 0.276088 -0.259525 7 8 0 3.075201 -0.871427 0.354852 8 1 0 4.035823 -0.797418 0.245966 9 1 0 2.891909 0.414388 -1.276437 10 1 0 2.701530 1.195255 0.308079 11 1 0 0.690205 -0.844069 -0.857006 12 1 0 0.450456 1.827009 0.630623 13 1 0 -1.940927 1.686887 0.140621 14 1 0 -1.479111 -1.335718 0.059285 15 1 0 -3.845994 -1.048951 -0.938490 16 1 0 -3.925217 -1.106667 0.818565 17 1 0 -4.019474 0.458009 -0.017345 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7334511 0.9119752 0.8510252 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 271.9556854052 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 125 RedAO= T EigKep= 2.22D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/556237/Gau-32121.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) = -309.826847875 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -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= 1.13D+02 8.98D+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= 1.21D+01 8.89D-01. 51 vectors produced by pass 2 Test12= 4.90D-15 1.85D-09 XBig12= 9.40D-02 6.24D-02. 51 vectors produced by pass 3 Test12= 4.90D-15 1.85D-09 XBig12= 2.28D-04 1.95D-03. 51 vectors produced by pass 4 Test12= 4.90D-15 1.85D-09 XBig12= 2.47D-07 4.79D-05. 23 vectors produced by pass 5 Test12= 4.90D-15 1.85D-09 XBig12= 1.61D-10 1.38D-06. 3 vectors produced by pass 6 Test12= 4.90D-15 1.85D-09 XBig12= 1.16D-13 3.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 281 with 54 vectors. Isotropic polarizability for W= 0.000000 72.59 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 -- -19.13804 -10.23161 -10.18656 -10.18651 -10.18214 Alpha occ. eigenvalues -- -10.18156 -10.18093 -1.00905 -0.80682 -0.76443 Alpha occ. eigenvalues -- -0.70318 -0.64174 -0.58014 -0.52840 -0.50149 Alpha occ. eigenvalues -- -0.47511 -0.44757 -0.41914 -0.40952 -0.40038 Alpha occ. eigenvalues -- -0.38018 -0.35545 -0.34566 -0.32587 -0.29664 Alpha occ. eigenvalues -- -0.26470 -0.21575 Alpha virt. eigenvalues -- -0.01892 0.07325 0.09417 0.11544 0.11963 Alpha virt. eigenvalues -- 0.13493 0.15012 0.15431 0.17401 0.17787 Alpha virt. eigenvalues -- 0.19717 0.21185 0.22278 0.25755 0.28336 Alpha virt. eigenvalues -- 0.36345 0.36916 0.46635 0.48792 0.51790 Alpha virt. eigenvalues -- 0.53204 0.54367 0.57720 0.58793 0.59432 Alpha virt. eigenvalues -- 0.62203 0.64920 0.66462 0.67522 0.71584 Alpha virt. eigenvalues -- 0.72533 0.74493 0.76951 0.77626 0.81730 Alpha virt. eigenvalues -- 0.83758 0.86144 0.87543 0.88621 0.89423 Alpha virt. eigenvalues -- 0.90760 0.92323 0.93105 0.95541 0.97874 Alpha virt. eigenvalues -- 0.99050 0.99963 1.03411 1.10116 1.16012 Alpha virt. eigenvalues -- 1.18801 1.24521 1.25024 1.31337 1.37951 Alpha virt. eigenvalues -- 1.43336 1.44043 1.50974 1.58161 1.62181 Alpha virt. eigenvalues -- 1.63633 1.66471 1.76135 1.78799 1.80370 Alpha virt. eigenvalues -- 1.85166 1.89426 1.92934 1.96614 1.97960 Alpha virt. eigenvalues -- 2.04169 2.08056 2.10876 2.15913 2.17202 Alpha virt. eigenvalues -- 2.24056 2.27168 2.31763 2.35893 2.36223 Alpha virt. eigenvalues -- 2.39222 2.45857 2.47247 2.51947 2.54226 Alpha virt. eigenvalues -- 2.71081 2.72234 2.77783 2.86811 2.94610 Alpha virt. eigenvalues -- 3.12831 3.71284 4.09509 4.15128 4.20447 Alpha virt. eigenvalues -- 4.32605 4.40001 4.51840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101209 0.365963 -0.021833 0.005454 0.000217 -0.000001 2 C 0.365963 4.858926 0.684192 -0.035424 -0.015134 0.000185 3 C -0.021833 0.684192 4.843279 0.405080 -0.036149 0.005038 4 C 0.005454 -0.035424 0.405080 4.860843 0.655803 -0.011629 5 C 0.000217 -0.015134 -0.036149 0.655803 4.910497 0.379455 6 C -0.000001 0.000185 0.005038 -0.011629 0.379455 4.852930 7 O -0.000000 -0.000003 -0.000050 0.000166 -0.046465 0.227323 8 H 0.000000 0.000000 0.000004 -0.000078 0.006130 -0.017922 9 H 0.000000 0.000016 -0.000306 -0.001523 -0.034091 0.352559 10 H 0.000000 -0.000003 0.000323 -0.001856 -0.052534 0.361173 11 H -0.000093 0.004682 -0.010185 -0.042970 0.356648 -0.051695 12 H -0.000166 0.004932 -0.042966 0.352940 -0.052596 -0.011925 13 H -0.011195 -0.053614 0.354515 -0.043761 0.004945 -0.000167 14 H -0.056306 0.362730 -0.042553 -0.012069 0.005585 -0.000084 15 H 0.365688 -0.029582 -0.000912 -0.000097 -0.000005 -0.000000 16 H 0.367615 -0.031372 -0.001399 -0.000169 0.000012 0.000000 17 H 0.373592 -0.036381 -0.005172 0.000111 0.000010 0.000000 7 8 9 10 11 12 1 C -0.000000 0.000000 0.000000 0.000000 -0.000093 -0.000166 2 C -0.000003 0.000000 0.000016 -0.000003 0.004682 0.004932 3 C -0.000050 0.000004 -0.000306 0.000323 -0.010185 -0.042966 4 C 0.000166 -0.000078 -0.001523 -0.001856 -0.042970 0.352940 5 C -0.046465 0.006130 -0.034091 -0.052534 0.356648 -0.052596 6 C 0.227323 -0.017922 0.352559 0.361173 -0.051695 -0.011925 7 O 8.283395 0.224733 -0.041817 -0.037703 0.003103 0.000026 8 H 0.224733 0.406612 -0.005663 -0.002159 -0.000159 -0.000009 9 H -0.041817 -0.005663 0.664321 -0.055905 -0.002687 0.000218 10 H -0.037703 -0.002159 -0.055905 0.649803 0.005701 0.008194 11 H 0.003103 -0.000159 -0.002687 0.005701 0.593965 0.006679 12 H 0.000026 -0.000009 0.000218 0.008194 0.006679 0.616634 13 H 0.000000 -0.000000 0.000008 -0.000005 0.000079 -0.004178 14 H -0.000003 0.000000 0.000007 0.000000 0.003058 0.000085 15 H 0.000000 -0.000000 -0.000000 0.000000 -0.000004 0.000000 16 H -0.000000 0.000000 0.000000 -0.000000 0.000006 0.000006 17 H -0.000000 0.000000 0.000000 -0.000000 0.000002 -0.000005 13 14 15 16 17 1 C -0.011195 -0.056306 0.365688 0.367615 0.373592 2 C -0.053614 0.362730 -0.029582 -0.031372 -0.036381 3 C 0.354515 -0.042553 -0.000912 -0.001399 -0.005172 4 C -0.043761 -0.012069 -0.000097 -0.000169 0.000111 5 C 0.004945 0.005585 -0.000005 0.000012 0.000010 6 C -0.000167 -0.000084 -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 0.000008 0.000007 -0.000000 0.000000 0.000000 10 H -0.000005 0.000000 0.000000 -0.000000 -0.000000 11 H 0.000079 0.003058 -0.000004 0.000006 0.000002 12 H -0.004178 0.000085 0.000000 0.000006 -0.000005 13 H 0.620482 0.006935 0.000100 0.000185 0.007326 14 H 0.006935 0.597595 -0.000891 -0.000319 0.004535 15 H 0.000100 -0.000891 0.574341 -0.037100 -0.028444 16 H 0.000185 -0.000319 -0.037100 0.572840 -0.027973 17 H 0.007326 0.004535 -0.028444 -0.027973 0.559105 Mulliken charges: 1 1 C -0.490145 2 C -0.080115 3 C -0.130905 4 C -0.130823 5 C -0.082326 6 C -0.085241 7 O -0.612704 8 H 0.388512 9 H 0.124865 10 H 0.124973 11 H 0.133870 12 H 0.122132 13 H 0.118344 14 H 0.131694 15 H 0.156907 16 H 0.157667 17 H 0.153294 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022277 2 C 0.051579 3 C -0.012561 4 C -0.008690 5 C 0.051544 6 C 0.164597 7 O -0.224192 APT charges: 1 1 C 0.084281 2 C 0.045644 3 C -0.020266 4 C 0.095052 5 C -0.116672 6 C 0.660850 7 O -0.604315 8 H 0.213130 9 H -0.139478 10 H -0.092480 11 H 0.007794 12 H -0.010283 13 H -0.014470 14 H -0.001472 15 H -0.045235 16 H -0.041078 17 H -0.021001 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023032 2 C 0.044172 3 C -0.034736 4 C 0.084768 5 C -0.108878 6 C 0.428892 7 O -0.391186 Electronic spatial extent (au): = 1348.5399 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4420 Y= 0.8908 Z= -0.7722 Tot= 1.2590 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1602 YY= -42.5594 ZZ= -45.3309 XY= 2.6762 XZ= -1.9522 YZ= 1.7291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8567 YY= -2.5426 ZZ= -5.3141 XY= 2.6762 XZ= -1.9522 YZ= 1.7291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.7760 YYY= -0.7808 ZZZ= 0.2195 XYY= -0.8492 XXY= -1.1701 XXZ= -3.7574 XZZ= 4.8807 YZZ= -2.2417 YYZ= 1.3124 XYZ= 1.8631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1209.7235 YYYY= -182.5539 ZZZZ= -75.8853 XXXY= -28.5146 XXXZ= -0.3645 YYYX= -8.9294 YYYZ= 2.3339 ZZZX= 2.8171 ZZZY= 0.0492 XXYY= -277.0528 XXZZ= -265.8822 YYZZ= -43.4060 XXYZ= 2.8698 YYXZ= 1.0400 ZZXY= 0.3740 N-N= 2.719556854052D+02 E-N=-1.264030581002D+03 KE= 3.068656586711D+02 Exact polarizability: 111.438 4.348 64.934 -4.343 4.826 41.402 Approx polarizability: 138.430 5.148 102.529 -8.713 9.208 59.447 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 --- -0.0010 0.0009 0.0010 0.5027 1.6352 5.5199 Low frequencies --- 68.7703 90.7023 140.4168 Diagonal vibrational polarizability: 11.1597437 20.8783279 60.1017341 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 -- 68.7700 90.7021 140.4167 Red. masses -- 2.2903 3.2749 2.2283 Frc consts -- 0.0064 0.0159 0.0259 IR Inten -- 3.1153 1.1896 5.6644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.01 -0.10 0.09 -0.06 -0.03 -0.01 0.17 2 6 -0.05 -0.01 -0.11 -0.10 -0.00 0.05 -0.02 -0.00 -0.15 3 6 0.01 -0.06 0.11 -0.03 -0.03 -0.07 -0.02 -0.00 -0.09 4 6 0.02 -0.09 0.01 -0.03 -0.05 -0.00 -0.02 0.03 -0.13 5 6 0.00 -0.09 -0.01 0.01 -0.13 0.20 0.04 0.01 0.01 6 6 -0.00 -0.03 -0.11 -0.00 0.03 0.08 0.03 0.04 0.14 7 8 0.08 0.13 0.10 0.23 0.03 -0.14 0.01 -0.06 -0.03 8 1 0.07 0.14 0.02 0.20 0.19 -0.23 0.02 0.01 0.10 9 1 -0.05 -0.21 -0.15 -0.15 0.20 0.04 0.10 0.24 0.20 10 1 -0.02 0.10 -0.30 -0.05 -0.01 0.15 -0.03 -0.06 0.33 11 1 0.00 -0.13 0.06 0.06 -0.24 0.37 0.12 -0.05 0.06 12 1 0.05 -0.07 -0.05 -0.07 0.05 -0.18 -0.06 0.06 -0.16 13 1 0.04 -0.05 0.38 0.00 -0.00 -0.25 -0.03 -0.02 0.10 14 1 -0.11 -0.05 -0.41 -0.16 -0.04 0.22 -0.01 -0.01 -0.37 15 1 -0.19 0.37 -0.11 -0.06 -0.05 0.01 -0.26 0.17 0.15 16 1 -0.01 -0.12 -0.12 -0.22 0.28 0.01 0.19 -0.17 0.16 17 1 -0.01 0.12 0.34 -0.03 0.13 -0.28 -0.04 -0.01 0.49 4 5 6 A A A Frequencies -- 146.4802 208.9675 263.0390 Red. masses -- 2.0341 1.2838 1.1179 Frc consts -- 0.0257 0.0330 0.0456 IR Inten -- 4.0658 0.9105 111.6865 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.09 -0.04 -0.01 0.02 -0.02 0.02 -0.01 -0.01 2 6 0.06 0.04 -0.03 -0.01 -0.01 0.13 0.01 0.02 0.00 3 6 -0.02 0.09 0.04 0.00 -0.01 -0.04 0.01 0.02 0.03 4 6 -0.02 0.13 -0.03 0.00 -0.02 -0.03 0.01 -0.00 -0.01 5 6 -0.05 -0.02 0.17 0.01 -0.00 -0.04 -0.02 -0.04 0.00 6 6 -0.04 -0.06 -0.04 0.01 0.01 0.02 -0.02 -0.01 -0.02 7 8 -0.00 -0.03 -0.03 0.00 -0.00 -0.01 -0.01 -0.02 -0.05 8 1 -0.02 -0.10 -0.19 0.01 0.06 0.10 0.05 0.51 0.83 9 1 -0.18 -0.17 -0.11 0.05 0.06 0.04 -0.02 0.03 -0.01 10 1 0.08 -0.02 -0.16 -0.03 -0.01 0.06 -0.06 -0.02 0.01 11 1 -0.10 -0.16 0.45 0.03 0.01 -0.07 -0.03 -0.05 0.04 12 1 -0.00 0.26 -0.29 -0.00 -0.02 -0.02 0.04 0.01 -0.05 13 1 -0.06 0.05 0.11 0.01 -0.00 -0.21 0.01 0.02 0.07 14 1 0.13 0.09 -0.12 -0.03 -0.02 0.30 0.03 0.03 -0.03 15 1 0.13 0.10 -0.18 0.06 0.48 -0.32 0.04 -0.05 0.01 16 1 0.14 -0.35 -0.19 -0.08 -0.40 -0.35 0.02 0.02 0.01 17 1 -0.04 -0.15 0.20 -0.01 0.02 0.41 -0.00 -0.02 -0.06 7 8 9 A A A Frequencies -- 292.7642 354.6574 367.2172 Red. masses -- 2.6333 2.5050 3.0714 Frc consts -- 0.1330 0.1856 0.2440 IR Inten -- 8.6263 6.1069 1.3652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.03 -0.10 -0.04 0.03 -0.16 -0.12 -0.05 2 6 -0.02 0.18 -0.04 -0.08 -0.01 -0.06 -0.15 0.10 0.09 3 6 -0.03 0.17 -0.07 -0.04 -0.02 -0.13 -0.05 0.05 0.17 4 6 0.00 -0.09 0.07 -0.01 0.05 0.15 0.02 0.02 -0.14 5 6 -0.07 -0.10 -0.07 0.06 0.15 0.10 0.11 0.05 -0.09 6 6 -0.07 -0.07 0.04 0.12 -0.05 -0.10 0.15 0.01 0.00 7 8 0.13 0.03 0.03 0.05 -0.05 0.00 0.05 -0.05 0.02 8 1 0.10 0.11 -0.16 0.07 0.06 0.30 0.06 -0.13 0.04 9 1 -0.06 0.01 0.05 -0.04 -0.31 -0.20 0.25 0.01 0.04 10 1 -0.19 -0.05 0.06 0.37 0.02 -0.31 0.16 -0.02 0.05 11 1 -0.11 0.09 -0.37 -0.02 0.23 -0.01 0.19 -0.06 0.05 12 1 0.13 -0.27 0.33 -0.15 0.03 0.30 0.03 0.09 -0.27 13 1 0.07 0.24 -0.11 -0.04 -0.01 -0.30 0.04 0.10 0.36 14 1 0.08 0.24 0.04 -0.10 -0.02 0.10 -0.13 0.10 -0.11 15 1 0.07 -0.14 0.03 -0.19 0.00 0.03 0.12 -0.27 -0.06 16 1 0.21 -0.26 0.03 0.03 -0.12 0.04 -0.18 -0.14 -0.08 17 1 -0.24 -0.23 0.12 -0.15 -0.07 0.17 -0.37 -0.22 -0.23 10 11 12 A A A Frequencies -- 461.6548 672.2336 774.8934 Red. masses -- 3.8269 3.3654 1.5556 Frc consts -- 0.4805 0.8960 0.5503 IR Inten -- 9.0561 0.7163 0.5300 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.01 -0.16 -0.04 -0.01 0.02 0.00 -0.03 2 6 0.05 -0.11 0.04 -0.04 -0.01 -0.03 0.00 0.00 -0.10 3 6 -0.10 -0.03 0.06 0.24 -0.11 0.01 -0.05 0.01 0.12 4 6 -0.11 0.17 -0.09 0.22 0.19 0.04 -0.03 -0.03 0.07 5 6 -0.13 0.14 -0.12 -0.05 0.02 -0.04 -0.03 0.02 -0.10 6 6 -0.04 -0.16 0.05 -0.13 -0.06 0.03 0.03 0.01 -0.02 7 8 0.24 -0.08 0.06 0.01 0.02 0.00 0.02 -0.02 0.02 8 1 0.20 0.23 -0.04 -0.02 0.16 -0.11 0.03 -0.03 0.01 9 1 -0.01 -0.15 0.07 -0.03 0.11 0.09 0.21 0.10 0.06 10 1 -0.04 -0.16 0.05 -0.32 -0.09 0.14 -0.07 -0.04 0.09 11 1 -0.30 0.30 -0.32 -0.35 0.07 0.06 -0.03 -0.19 0.28 12 1 -0.15 0.10 0.08 0.23 0.24 -0.06 0.02 0.16 -0.33 13 1 -0.27 -0.14 0.21 0.22 -0.11 -0.16 -0.03 0.05 -0.46 14 1 0.07 -0.10 -0.09 -0.26 -0.15 0.11 0.02 0.02 0.49 15 1 0.00 0.11 -0.03 -0.15 -0.11 0.02 -0.27 0.00 0.07 16 1 -0.14 0.15 -0.02 -0.00 -0.11 0.02 0.25 0.03 0.10 17 1 0.23 0.15 -0.07 -0.31 -0.12 0.03 0.05 0.02 0.14 13 14 15 A A A Frequencies -- 867.4058 908.5350 968.7948 Red. masses -- 1.8520 1.8178 1.6727 Frc consts -- 0.8210 0.8841 0.9250 IR Inten -- 3.6033 9.2223 10.4360 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 0.10 0.09 -0.00 0.07 0.06 0.01 2 6 -0.02 0.02 0.06 -0.07 0.07 -0.02 -0.05 0.00 -0.00 3 6 0.01 -0.02 -0.14 0.08 -0.10 0.04 -0.03 -0.04 0.00 4 6 -0.02 -0.06 0.16 -0.08 -0.06 -0.05 -0.01 0.07 -0.02 5 6 -0.03 0.07 -0.10 0.01 0.07 0.01 -0.06 -0.09 0.06 6 6 -0.01 -0.01 -0.04 -0.06 0.01 0.05 0.12 0.00 -0.10 7 8 0.02 -0.02 0.02 0.01 -0.02 -0.00 -0.00 0.03 0.01 8 1 0.02 0.02 -0.02 -0.01 0.14 -0.06 0.03 -0.29 0.14 9 1 0.20 0.11 0.07 -0.23 -0.20 -0.05 0.36 0.35 0.05 10 1 -0.14 -0.06 0.10 0.15 0.06 -0.12 -0.20 -0.11 0.20 11 1 -0.10 -0.25 0.50 0.12 0.08 -0.08 -0.34 0.09 -0.10 12 1 -0.12 0.22 -0.30 -0.24 0.02 -0.09 -0.05 -0.04 0.23 13 1 0.04 -0.02 0.23 0.16 -0.05 -0.06 -0.15 -0.11 -0.02 14 1 -0.05 -0.00 -0.42 -0.32 -0.08 0.13 -0.24 -0.11 -0.01 15 1 0.29 -0.01 -0.04 0.34 -0.16 0.06 0.25 -0.09 0.03 16 1 -0.08 -0.04 -0.07 0.45 -0.15 -0.00 0.24 -0.10 -0.02 17 1 -0.05 -0.03 -0.09 -0.34 -0.14 0.01 -0.21 -0.08 -0.01 16 17 18 A A A Frequencies -- 1006.6539 1015.5066 1053.3138 Red. masses -- 1.1359 1.0909 5.7686 Frc consts -- 0.6782 0.6628 3.7708 IR Inten -- 5.8452 54.3202 61.3440 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.01 -0.02 -0.06 -0.02 0.01 2 6 0.01 0.00 -0.02 -0.00 -0.00 -0.02 0.06 0.01 -0.00 3 6 0.03 0.01 -0.06 -0.00 0.00 -0.04 0.10 -0.01 0.01 4 6 -0.02 -0.03 0.04 0.00 0.03 -0.04 -0.04 0.02 -0.05 5 6 -0.01 -0.02 0.03 0.00 0.03 -0.04 -0.10 -0.03 0.02 6 6 0.01 0.02 -0.02 -0.00 -0.02 0.01 -0.14 0.41 -0.19 7 8 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.13 -0.30 0.15 8 1 0.01 -0.05 0.03 -0.01 0.04 -0.01 0.15 -0.23 0.13 9 1 0.02 0.05 -0.01 0.02 -0.03 0.02 -0.12 0.24 -0.17 10 1 -0.01 -0.01 0.03 -0.00 0.01 -0.02 -0.12 0.37 -0.18 11 1 -0.08 0.20 -0.32 0.05 -0.28 0.46 0.09 -0.12 0.08 12 1 -0.08 0.22 -0.39 0.01 -0.25 0.48 0.01 -0.20 0.32 13 1 0.06 -0.01 0.61 -0.05 -0.05 0.44 0.17 0.04 -0.09 14 1 0.03 0.02 0.47 -0.04 -0.02 0.42 0.09 0.02 -0.05 15 1 -0.13 0.01 0.01 -0.07 -0.01 0.02 -0.05 0.02 -0.02 16 1 0.04 0.01 0.02 0.11 -0.00 0.02 -0.14 0.00 -0.02 17 1 0.02 0.01 0.02 -0.02 -0.01 0.02 -0.04 -0.00 -0.02 19 20 21 A A A Frequencies -- 1076.0907 1090.4876 1117.4074 Red. masses -- 1.5341 1.6140 3.0693 Frc consts -- 1.0466 1.1308 2.2580 IR Inten -- 0.4309 0.4730 34.9944 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.15 -0.00 -0.06 -0.02 0.12 -0.03 0.00 2 6 -0.01 -0.01 0.15 -0.01 0.06 0.02 -0.17 0.01 -0.01 3 6 -0.01 0.00 -0.04 0.11 -0.04 0.03 -0.14 -0.00 -0.00 4 6 0.01 0.01 0.01 -0.10 -0.05 -0.07 0.12 0.02 -0.00 5 6 -0.00 -0.01 -0.00 0.01 0.06 0.05 0.22 0.05 0.07 6 6 -0.00 0.01 0.00 0.01 -0.07 -0.06 -0.16 -0.03 -0.13 7 8 0.00 -0.01 0.00 -0.01 0.03 0.01 0.00 -0.06 0.06 8 1 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.05 0.34 -0.21 9 1 -0.02 -0.01 -0.01 0.14 0.19 0.03 0.04 0.26 -0.01 10 1 0.01 0.02 -0.02 -0.16 -0.16 0.16 -0.46 -0.15 0.17 11 1 0.03 -0.01 -0.02 -0.19 0.09 0.12 0.26 0.13 -0.09 12 1 0.06 0.00 -0.02 -0.47 -0.04 0.19 0.07 0.05 -0.01 13 1 -0.05 -0.02 0.05 0.47 0.19 -0.08 -0.13 0.01 0.06 14 1 -0.01 -0.02 -0.34 0.19 0.18 -0.08 -0.16 0.02 0.09 15 1 -0.55 -0.15 0.15 -0.22 0.07 -0.02 0.04 0.06 -0.02 16 1 0.58 0.11 0.20 -0.09 0.11 0.06 0.06 0.06 0.03 17 1 -0.04 -0.02 0.30 0.26 0.07 0.05 0.37 0.09 0.02 22 23 24 A A A Frequencies -- 1145.3393 1243.6910 1266.2864 Red. masses -- 2.2700 1.0886 1.1714 Frc consts -- 1.7545 0.9921 1.1066 IR Inten -- 10.4602 35.2857 45.7565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.10 -0.01 -0.01 0.01 -0.00 0.01 -0.02 0.00 2 6 0.21 -0.06 0.01 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 0.05 0.05 0.02 -0.03 0.02 -0.07 -0.02 0.02 6 6 -0.06 -0.07 -0.09 0.01 0.04 0.03 0.03 0.02 -0.05 7 8 -0.01 0.00 0.03 -0.02 -0.03 -0.03 -0.03 -0.01 0.03 8 1 -0.04 0.20 -0.12 -0.06 0.33 -0.20 -0.10 0.55 -0.31 9 1 0.10 0.21 0.01 0.58 -0.40 0.21 0.24 0.06 0.04 10 1 -0.22 -0.21 0.19 -0.26 0.30 -0.26 0.53 -0.27 0.22 11 1 0.24 0.03 -0.00 -0.20 0.07 -0.01 0.17 -0.06 -0.06 12 1 -0.12 -0.03 -0.00 -0.15 0.03 0.05 0.22 -0.08 -0.00 13 1 -0.18 -0.06 -0.03 0.01 0.01 -0.00 0.02 -0.01 0.00 14 1 0.24 -0.04 0.02 0.05 0.02 -0.00 -0.10 -0.05 -0.01 15 1 0.06 -0.14 0.06 0.00 -0.01 0.01 -0.01 0.02 -0.01 16 1 0.08 -0.13 -0.06 0.01 -0.01 -0.00 -0.03 0.01 0.01 17 1 -0.63 -0.15 -0.02 -0.03 -0.01 0.00 0.06 0.01 0.00 25 26 27 A A A Frequencies -- 1321.2757 1334.5656 1354.8325 Red. masses -- 1.2919 1.3027 1.2618 Frc consts -- 1.3288 1.3671 1.3646 IR Inten -- 3.4349 5.9785 6.5885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.00 -0.01 0.04 -0.00 -0.00 0.05 0.00 2 6 -0.01 0.06 0.00 -0.05 0.03 -0.00 -0.05 -0.09 -0.00 3 6 0.06 -0.03 -0.00 -0.04 -0.10 -0.00 -0.05 -0.03 -0.02 4 6 -0.04 0.08 0.05 0.07 0.02 0.01 -0.02 0.05 0.01 5 6 -0.03 -0.05 -0.02 0.00 -0.05 -0.03 -0.05 0.03 0.02 6 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.01 7 8 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 8 1 0.02 -0.12 0.07 -0.03 0.13 -0.07 0.03 -0.13 0.08 9 1 0.17 -0.08 0.05 -0.15 0.06 -0.06 0.18 -0.07 0.07 10 1 -0.19 0.03 -0.04 0.23 -0.06 0.05 -0.10 0.02 -0.03 11 1 0.75 -0.22 -0.21 -0.17 -0.02 0.01 0.32 -0.05 -0.07 12 1 -0.26 0.15 0.09 -0.24 0.12 0.06 0.39 -0.08 -0.04 13 1 -0.23 -0.21 -0.03 -0.11 -0.14 0.00 0.59 0.36 0.05 14 1 0.05 0.10 -0.00 0.69 0.47 0.04 0.30 0.12 0.02 15 1 -0.03 0.04 -0.02 0.10 -0.04 0.02 0.13 -0.10 0.04 16 1 -0.04 0.04 0.02 0.11 -0.04 -0.01 0.13 -0.10 -0.04 17 1 0.06 0.01 0.00 -0.08 0.01 -0.00 -0.04 0.02 -0.00 28 29 30 A A A Frequencies -- 1372.0395 1441.8130 1469.9001 Red. masses -- 1.3641 1.2575 1.4433 Frc consts -- 1.5130 1.5402 1.8373 IR Inten -- 2.5787 1.5588 38.0250 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 -0.02 0.08 0.00 0.03 -0.00 0.00 -0.01 -0.00 -0.00 3 6 0.06 -0.07 -0.01 0.00 0.02 0.00 0.01 -0.01 -0.00 4 6 -0.06 -0.05 -0.03 -0.00 -0.00 0.00 -0.04 0.03 0.01 5 6 -0.01 0.09 0.05 0.00 -0.00 -0.00 -0.03 -0.00 -0.01 6 6 -0.01 -0.02 -0.01 -0.00 0.00 0.00 0.17 -0.03 0.02 7 8 0.01 0.00 -0.01 -0.00 0.00 0.00 -0.04 -0.04 0.03 8 1 0.02 -0.09 0.05 -0.00 -0.00 0.00 -0.09 0.41 -0.24 9 1 0.14 -0.04 0.06 -0.01 0.00 -0.00 -0.46 0.31 -0.20 10 1 -0.15 0.04 -0.03 0.01 -0.00 0.00 -0.50 0.27 -0.17 11 1 -0.08 0.11 0.06 -0.01 -0.00 0.00 0.08 -0.04 -0.02 12 1 0.64 -0.27 -0.16 -0.05 0.01 0.01 0.13 -0.02 -0.02 13 1 -0.38 -0.35 -0.02 -0.03 0.00 -0.00 0.06 0.02 0.00 14 1 0.22 0.22 0.01 -0.05 -0.06 -0.00 0.02 0.01 -0.00 15 1 0.01 0.05 -0.04 0.54 -0.01 -0.23 0.01 -0.01 -0.00 16 1 0.01 0.04 0.04 0.51 -0.02 0.27 0.01 -0.01 -0.00 17 1 0.05 0.02 0.00 0.46 0.27 0.04 0.01 0.01 -0.01 31 32 33 A A A Frequencies -- 1507.7554 1520.6819 1540.9687 Red. masses -- 1.0456 1.0583 1.0931 Frc consts -- 1.4005 1.4419 1.5293 IR Inten -- 6.0742 9.0029 0.9680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.02 -0.05 -0.00 -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 -0.00 -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 -0.07 0.02 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 9 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.19 0.65 0.19 10 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.31 0.25 -0.57 11 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 -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 0.10 0.05 0.01 -0.01 -0.00 -0.00 14 1 -0.00 0.00 0.04 0.01 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.32 -0.36 0.07 0.12 0.51 -0.34 -0.00 -0.00 0.00 16 1 -0.35 0.33 0.03 0.07 0.50 0.38 0.00 -0.00 -0.00 17 1 -0.03 -0.02 0.72 -0.38 -0.22 -0.01 0.00 0.00 -0.00 34 35 36 A A A Frequencies -- 1717.7972 1741.3097 2963.8194 Red. masses -- 6.1610 4.9703 1.0636 Frc consts -- 10.7114 8.8794 5.5049 IR Inten -- 13.1198 1.0632 81.8950 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 0.26 0.01 0.19 0.22 0.01 -0.00 -0.00 -0.00 3 6 -0.27 -0.23 -0.01 -0.15 -0.24 -0.02 0.00 -0.00 -0.00 4 6 0.30 -0.13 -0.08 -0.22 0.19 0.09 -0.00 0.00 -0.00 5 6 -0.26 0.15 0.10 0.25 -0.16 -0.10 0.00 0.00 0.00 6 6 0.05 -0.02 -0.01 -0.05 0.02 0.01 0.04 0.03 -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 0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.00 9 1 0.07 0.02 0.02 -0.08 -0.03 -0.01 -0.35 -0.09 0.87 10 1 -0.13 0.05 -0.03 0.12 -0.04 0.02 -0.05 -0.27 -0.19 11 1 0.37 0.05 -0.05 -0.31 -0.05 -0.02 -0.00 -0.01 -0.01 12 1 -0.22 0.02 -0.04 0.45 0.00 0.01 0.00 0.01 0.00 13 1 0.23 0.04 0.06 0.42 0.08 0.03 -0.00 0.00 0.00 14 1 -0.41 -0.09 0.03 -0.30 -0.03 -0.02 -0.00 -0.00 -0.00 15 1 -0.12 -0.09 0.07 -0.09 -0.06 0.04 -0.00 -0.00 -0.00 16 1 -0.11 -0.09 -0.08 -0.10 -0.06 -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 -- 3006.5048 3027.3514 3071.2381 Red. masses -- 1.0974 1.0378 1.0996 Frc consts -- 5.8443 5.6039 6.1112 IR Inten -- 61.3882 40.7686 26.0898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 -0.02 -0.01 0.01 0.00 -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 -0.06 -0.07 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 -0.13 -0.05 0.28 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.19 0.78 0.50 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.01 -0.04 -0.02 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 0.18 0.31 0.56 0.20 0.34 0.57 16 1 0.00 0.00 -0.00 0.21 0.33 -0.49 -0.25 -0.39 0.54 17 1 0.00 -0.00 0.00 0.17 -0.37 -0.00 -0.01 0.03 -0.02 40 41 42 A A A Frequencies -- 3114.7595 3128.8722 3144.6967 Red. masses -- 1.0992 1.0867 1.0905 Frc consts -- 6.2830 6.2682 6.3540 IR Inten -- 14.7647 22.2972 24.7492 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.00 3 6 -0.00 0.00 0.00 -0.03 0.05 0.00 0.03 -0.05 -0.00 4 6 -0.00 -0.00 -0.00 -0.02 -0.05 -0.03 -0.02 -0.05 -0.03 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 0.01 0.01 0.01 0.01 11 1 0.00 0.00 0.00 -0.02 -0.07 -0.04 -0.01 -0.02 -0.01 12 1 0.00 0.00 0.00 0.23 0.60 0.31 0.23 0.58 0.30 13 1 0.03 -0.04 -0.00 0.35 -0.58 -0.02 -0.37 0.59 0.03 14 1 0.10 -0.18 0.00 -0.07 0.12 -0.00 0.10 -0.16 0.00 15 1 0.07 0.11 0.22 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 1 0.10 0.14 -0.23 0.00 0.00 -0.00 -0.01 -0.01 0.01 17 1 -0.39 0.80 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 43 44 45 A A A Frequencies -- 3154.5057 3171.1037 3742.0156 Red. masses -- 1.0880 1.0883 1.0663 Frc consts -- 6.3791 6.4479 8.7972 IR Inten -- 32.3586 18.4874 4.7636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 0.04 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.01 0.01 -0.02 -0.07 -0.04 -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 0.99 0.06 -0.11 9 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.01 0.03 0.02 0.00 -0.00 0.00 11 1 -0.04 -0.12 -0.07 0.28 0.81 0.47 0.00 -0.00 0.00 12 1 0.01 0.02 0.01 0.03 0.07 0.04 0.00 0.00 0.00 13 1 -0.12 0.20 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.48 0.80 -0.01 -0.08 0.13 -0.00 0.00 -0.00 0.00 15 1 0.02 0.03 0.05 0.00 0.00 0.01 -0.00 0.00 -0.00 16 1 0.03 0.03 -0.05 0.00 0.00 -0.01 -0.00 0.00 0.00 17 1 -0.08 0.16 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 98.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 206.646970 1978.936793 2120.667085 X 0.999904 0.013467 -0.003213 Y -0.013316 0.998988 0.042951 Z 0.003788 -0.042904 0.999072 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41914 0.04377 0.04084 Rotational constants (GHZ): 8.73345 0.91198 0.85103 Zero-point vibrational energy 385491.3 (Joules/Mol) 92.13464 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 98.94 130.50 202.03 210.75 300.66 (Kelvin) 378.45 421.22 510.27 528.34 664.22 967.19 1114.90 1248.00 1307.18 1393.88 1448.35 1461.09 1515.48 1548.25 1568.97 1607.70 1647.89 1789.39 1821.90 1901.02 1920.14 1949.30 1974.06 2074.45 2114.86 2169.32 2187.92 2217.11 2471.53 2505.36 4264.28 4325.69 4355.68 4418.83 4481.44 4501.75 4524.52 4538.63 4562.51 5383.93 Zero-point correction= 0.146826 (Hartree/Particle) Thermal correction to Energy= 0.155570 Thermal correction to Enthalpy= 0.156515 Thermal correction to Gibbs Free Energy= 0.113228 Sum of electronic and zero-point Energies= -309.680022 Sum of electronic and thermal Energies= -309.671277 Sum of electronic and thermal Enthalpies= -309.670333 Sum of electronic and thermal Free Energies= -309.713620 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.622 29.878 91.104 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.660 Rotational 0.889 2.981 28.252 Vibrational 95.844 23.917 23.192 Vibration 1 0.598 1.969 4.188 Vibration 2 0.602 1.956 3.645 Vibration 3 0.615 1.913 2.798 Vibration 4 0.617 1.906 2.717 Vibration 5 0.642 1.827 2.053 Vibration 6 0.670 1.741 1.642 Vibration 7 0.688 1.687 1.458 Vibration 8 0.731 1.566 1.145 Vibration 9 0.740 1.540 1.091 Vibration 10 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.829271D-52 -52.081303 -119.921633 Total V=0 0.284352D+16 15.453857 35.583820 Vib (Bot) 0.651636D-65 -65.185995 -150.096300 Vib (Bot) 1 0.299952D+01 0.477051 1.098451 Vib (Bot) 2 0.226654D+01 0.355363 0.818253 Vib (Bot) 3 0.144792D+01 0.160745 0.370130 Vib (Bot) 4 0.138566D+01 0.141658 0.326180 Vib (Bot) 5 0.950856D+00 -0.021885 -0.050392 Vib (Bot) 6 0.737304D+00 -0.132353 -0.304755 Vib (Bot) 7 0.652210D+00 -0.185612 -0.427388 Vib (Bot) 8 0.518639D+00 -0.285135 -0.656547 Vib (Bot) 9 0.496719D+00 -0.303889 -0.699731 Vib (Bot) 10 0.367926D+00 -0.434240 -0.999873 Vib (V=0) 0.223442D+03 2.349165 5.409153 Vib (V=0) 1 0.354091D+01 0.549114 1.264382 Vib (V=0) 2 0.282103D+01 0.450408 1.037103 Vib (V=0) 3 0.203182D+01 0.307886 0.708933 Vib (V=0) 4 0.197311D+01 0.295152 0.679613 Vib (V=0) 5 0.157430D+01 0.197088 0.453813 Vib (V=0) 6 0.139085D+01 0.143281 0.329917 Vib (V=0) 7 0.132181D+01 0.121170 0.279005 Vib (V=0) 8 0.122041D+01 0.086505 0.199184 Vib (V=0) 9 0.120479D+01 0.080912 0.186306 Vib (V=0) 10 0.112078D+01 0.049521 0.114026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381750D+08 7.581779 17.457692 Rotational 0.333359D+06 5.522912 12.716976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001142 0.000001961 -0.000003744 2 6 -0.000008458 0.000001373 -0.000006468 3 6 0.000005987 -0.000002833 0.000008309 4 6 0.000002400 0.000000786 0.000002816 5 6 -0.000002003 0.000005315 0.000006198 6 6 0.000014783 -0.000009768 -0.000002417 7 8 -0.000015336 0.000008925 0.000001442 8 1 0.000001601 -0.000001093 -0.000001716 9 1 0.000000509 -0.000000145 -0.000001702 10 1 -0.000000820 -0.000001060 -0.000004493 11 1 0.000000692 -0.000001379 0.000002581 12 1 -0.000000103 -0.000001133 0.000001125 13 1 0.000000088 0.000001827 -0.000000926 14 1 0.000000974 -0.000000070 -0.000000185 15 1 -0.000001236 -0.000001156 -0.000000188 16 1 0.000000745 -0.000001476 0.000000092 17 1 0.000001321 -0.000000075 -0.000000723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015336 RMS 0.000004484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014548 RMS 0.000003261 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00211 0.00235 0.00259 0.00277 0.01658 Eigenvalues --- 0.01791 0.02451 0.02601 0.02901 0.03031 Eigenvalues --- 0.05919 0.06041 0.06309 0.07583 0.10669 Eigenvalues --- 0.11134 0.11337 0.12356 0.12690 0.13047 Eigenvalues --- 0.13923 0.14449 0.14657 0.15964 0.16589 Eigenvalues --- 0.17384 0.17880 0.18562 0.22646 0.30870 Eigenvalues --- 0.31279 0.31956 0.32018 0.32858 0.33769 Eigenvalues --- 0.34485 0.34701 0.34983 0.35176 0.35503 Eigenvalues --- 0.36128 0.38286 0.50459 0.60616 0.61965 Angle between quadratic step and forces= 73.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83402 0.00000 0.00000 0.00001 0.00001 2.83404 R2 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 R3 2.07633 -0.00000 0.00000 -0.00000 -0.00000 2.07633 R4 2.06985 0.00000 0.00000 0.00000 0.00000 2.06985 R5 2.53635 0.00001 0.00000 0.00002 0.00002 2.53637 R6 2.06089 -0.00000 0.00000 -0.00000 -0.00000 2.06089 R7 2.77324 0.00000 0.00000 0.00000 0.00000 2.77325 R8 2.06238 0.00000 0.00000 0.00000 0.00000 2.06239 R9 2.53492 0.00000 0.00000 0.00000 0.00000 2.53492 R10 2.06271 -0.00000 0.00000 -0.00000 -0.00000 2.06271 R11 2.83008 -0.00001 0.00000 -0.00003 -0.00003 2.83006 R12 2.05836 -0.00000 0.00000 -0.00000 -0.00000 2.05835 R13 2.70185 0.00001 0.00000 0.00005 0.00005 2.70191 R14 2.08721 -0.00000 0.00000 -0.00000 -0.00000 2.08721 R15 2.08258 -0.00000 0.00000 -0.00001 -0.00001 2.08257 R16 1.83228 -0.00000 0.00000 -0.00000 -0.00000 1.83228 A1 1.94069 -0.00000 0.00000 -0.00001 -0.00001 1.94068 A2 1.94283 0.00000 0.00000 0.00000 0.00000 1.94284 A3 1.94845 0.00000 0.00000 0.00000 0.00000 1.94846 A4 1.85694 -0.00000 0.00000 -0.00000 -0.00000 1.85694 A5 1.88404 0.00000 0.00000 0.00000 0.00000 1.88404 A6 1.88718 -0.00000 0.00000 -0.00000 -0.00000 1.88718 A7 2.17957 0.00000 0.00000 0.00000 0.00000 2.17957 A8 2.02875 -0.00000 0.00000 -0.00000 -0.00000 2.02875 A9 2.07479 -0.00000 0.00000 -0.00000 -0.00000 2.07479 A10 2.20195 0.00001 0.00000 0.00004 0.00004 2.20199 A11 2.06248 -0.00000 0.00000 -0.00003 -0.00003 2.06245 A12 2.01842 -0.00000 0.00000 -0.00001 -0.00001 2.01840 A13 2.20962 0.00000 0.00000 0.00002 0.00002 2.20964 A14 2.01480 -0.00000 0.00000 -0.00000 -0.00000 2.01480 A15 2.05859 -0.00000 0.00000 -0.00002 -0.00002 2.05857 A16 2.16673 -0.00000 0.00000 -0.00001 -0.00001 2.16671 A17 2.10237 0.00000 0.00000 0.00003 0.00003 2.10239 A18 2.01391 -0.00000 0.00000 -0.00002 -0.00002 2.01389 A19 1.89375 -0.00001 0.00000 -0.00003 -0.00003 1.89372 A20 1.91094 0.00000 0.00000 0.00001 0.00001 1.91094 A21 1.92019 -0.00000 0.00000 -0.00001 -0.00001 1.92017 A22 1.92110 0.00000 0.00000 0.00000 0.00000 1.92110 A23 1.94580 0.00000 0.00000 0.00001 0.00001 1.94581 A24 1.87200 0.00000 0.00000 0.00002 0.00002 1.87202 A25 1.87592 -0.00000 0.00000 -0.00003 -0.00003 1.87589 D1 2.09908 0.00000 0.00000 0.00006 0.00006 2.09914 D2 -1.05574 0.00000 0.00000 0.00007 0.00007 -1.05567 D3 -2.11692 -0.00000 0.00000 0.00005 0.00005 -2.11686 D4 1.01144 0.00000 0.00000 0.00007 0.00007 1.01152 D5 -0.00617 0.00000 0.00000 0.00006 0.00006 -0.00611 D6 3.12219 0.00000 0.00000 0.00007 0.00007 3.12226 D7 -3.12744 0.00000 0.00000 0.00001 0.00001 -3.12744 D8 0.04343 0.00000 0.00000 0.00004 0.00004 0.04346 D9 0.02770 0.00000 0.00000 -0.00001 -0.00001 0.02769 D10 -3.08461 0.00000 0.00000 0.00002 0.00002 -3.08459 D11 0.47923 0.00000 0.00000 -0.00010 -0.00010 0.47913 D12 -2.68341 -0.00000 0.00000 -0.00012 -0.00012 -2.68353 D13 -2.69099 -0.00000 0.00000 -0.00012 -0.00012 -2.69112 D14 0.42956 -0.00000 0.00000 -0.00015 -0.00015 0.42941 D15 3.13836 -0.00000 0.00000 -0.00005 -0.00005 3.13831 D16 0.01846 0.00000 0.00000 0.00001 0.00001 0.01847 D17 0.01828 -0.00000 0.00000 -0.00003 -0.00003 0.01825 D18 -3.10163 0.00000 0.00000 0.00004 0.00004 -3.10159 D19 2.18740 0.00000 0.00000 0.00012 0.00012 2.18752 D20 -1.99871 0.00000 0.00000 0.00011 0.00011 -1.99860 D21 0.05445 0.00000 0.00000 0.00013 0.00013 0.05458 D22 -0.97488 -0.00000 0.00000 0.00006 0.00006 -0.97482 D23 1.12219 -0.00000 0.00000 0.00005 0.00005 1.12224 D24 -3.10783 -0.00000 0.00000 0.00007 0.00007 -3.10776 D25 2.95403 0.00000 0.00000 0.00003 0.00003 2.95406 D26 0.86329 0.00000 0.00000 0.00004 0.00004 0.86332 D27 -1.21188 -0.00000 0.00000 -0.00000 -0.00000 -1.21189 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.519480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0991 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0906 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4675 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0914 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3414 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0915 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4976 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0892 -DE/DX = 0.0 ! ! R13 R(6,7) 1.4298 -DE/DX = 0.0 ! ! R14 R(6,9) 1.1045 -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) 111.1933 -DE/DX = 0.0 ! ! A2 A(2,1,16) 111.3161 -DE/DX = 0.0 ! ! A3 A(2,1,17) 111.6382 -DE/DX = 0.0 ! ! A4 A(15,1,16) 106.3947 -DE/DX = 0.0 ! ! A5 A(15,1,17) 107.9475 -DE/DX = 0.0 ! ! A6 A(16,1,17) 108.1274 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.8803 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.2386 -DE/DX = 0.0 ! ! A9 A(3,2,14) 118.8769 -DE/DX = 0.0 ! ! A10 A(2,3,4) 126.1627 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.1712 -DE/DX = 0.0 ! ! A12 A(4,3,13) 115.6467 -DE/DX = 0.0 ! ! A13 A(3,4,5) 126.6017 -DE/DX = 0.0 ! ! A14 A(3,4,12) 115.4396 -DE/DX = 0.0 ! ! A15 A(5,4,12) 117.9483 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.1442 -DE/DX = 0.0 ! ! A17 A(4,5,11) 120.4567 -DE/DX = 0.0 ! ! A18 A(6,5,11) 115.3885 -DE/DX = 0.0 ! ! A19 A(5,6,7) 108.5038 -DE/DX = 0.0 ! ! A20 A(5,6,9) 109.4886 -DE/DX = 0.0 ! ! A21 A(5,6,10) 110.0185 -DE/DX = 0.0 ! ! A22 A(7,6,9) 110.0707 -DE/DX = 0.0 ! ! A23 A(7,6,10) 111.486 -DE/DX = 0.0 ! ! A24 A(9,6,10) 107.2578 -DE/DX = 0.0 ! ! A25 A(6,7,8) 107.4821 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 120.2685 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) -60.4897 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -121.2903 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 57.9515 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) -0.3535 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) 178.8883 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -179.1892 -DE/DX = 0.0 ! ! D8 D(1,2,3,13) 2.4881 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 1.5874 -DE/DX = 0.0 ! ! D10 D(14,2,3,13) -176.7353 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 27.4577 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) -153.7479 -DE/DX = 0.0 ! ! D13 D(13,3,4,5) -154.1826 -DE/DX = 0.0 ! ! D14 D(13,3,4,12) 24.6118 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.815 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) 1.0574 -DE/DX = 0.0 ! ! D17 D(12,4,5,6) 1.0474 -DE/DX = 0.0 ! ! D18 D(12,4,5,11) -177.7101 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 125.3289 -DE/DX = 0.0 ! ! D20 D(4,5,6,9) -114.5176 -DE/DX = 0.0 ! ! D21 D(4,5,6,10) 3.1198 -DE/DX = 0.0 ! ! D22 D(11,5,6,7) -55.8566 -DE/DX = 0.0 ! ! D23 D(11,5,6,9) 64.2969 -DE/DX = 0.0 ! ! D24 D(11,5,6,10) -178.0657 -DE/DX = 0.0 ! ! D25 D(5,6,7,8) 169.2533 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) 49.4628 -DE/DX = 0.0 ! ! D27 D(10,6,7,8) -69.4359 -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 0.495333D+00 0.125901D+01 0.419961D+01 x 0.304964D+00 0.775141D+00 0.258559D+01 y -0.337942D+00 -0.858962D+00 -0.286519D+01 z 0.195313D+00 0.496436D+00 0.165593D+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 0.725913D+02 0.107569D+02 0.119687D+02 aniso 0.631964D+02 0.936474D+01 0.104197D+02 xx 0.653466D+02 0.968337D+01 0.107742D+02 yx 0.268397D+01 0.397724D+00 0.442527D+00 yy 0.406823D+02 0.602850D+01 0.670761D+01 zx 0.653764D+00 0.968778D-01 0.107791D+00 zy -0.466797D+01 -0.691722D+00 -0.769645D+00 zz 0.111745D+03 0.165589D+02 0.184243D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02654056 0.07577515 -0.03214430 6 -1.70510960 2.09087097 1.04185805 6 -1.08774301 3.61643019 2.97177986 6 -2.69775040 5.58149108 4.08411492 6 -5.23212584 5.61545629 4.12411147 6 -6.77476531 7.67708185 5.29856004 8 -8.49927372 8.61993487 3.44461458 1 -9.69230540 9.71090479 4.30700654 1 -7.82601596 6.91532338 6.93289509 1 -5.52611688 9.18233280 6.01426985 1 -6.30942662 4.06529029 3.30360005 1 -1.69560320 7.13918756 4.99188433 1 0.79898916 3.44155515 3.78608198 1 -3.54703963 2.31586029 0.14522745 1 -0.91274275 -1.79680494 0.11496041 1 0.33848447 0.39441594 -2.05115162 1 1.79528336 -0.00205878 0.94722473 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.495333D+00 0.125901D+01 0.419961D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.495333D+00 0.125901D+01 0.419961D+01 Dipole polarizability, Alpha (dipole orientation). 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HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 10 minutes 23.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.4 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 22 18:24:58 2020.