Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513613/Gau-28216.inp" -scrdir="/scratch/webmo-13362/513613/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28217. 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 6-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; --------------------------------- C5H9O(-1) pentyne primary enolate --------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 0. C 1.49214 0.38096 0. C 2.23402 -0.44974 1.06355 C 3.72616 -0.06878 1.06355 C 4.55123 -0.65461 1.89394 H 4.18213 -1.41207 2.58541 O 6.0046 -0.28354 1.89394 H 4.09525 0.68868 0.37208 H 1.80724 -0.24689 2.0458 H 2.12979 -1.5102 0.83407 H 1.91892 0.17811 -0.98225 H 1.59637 1.44142 0.22948 H -0.5251 0.58796 -0.75277 H -0.10424 -1.06046 -0.22948 H -0.42678 0.20285 0.98225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,13) 1.09 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,11) 1.09 estimate D2E/DX2 ! ! R7 R(2,12) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(3,10) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.309 estimate D2E/DX2 ! ! R12 R(4,8) 1.09 estimate D2E/DX2 ! ! R13 R(5,6) 1.09 estimate D2E/DX2 ! ! R14 R(5,7) 1.5 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(11,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,3,10) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A20 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A21 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A23 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A24 A(6,5,7) 120.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -60.0 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(15,1,2,11) 180.0 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,9) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 60.0 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(11,2,3,9) -180.0 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -60.0 estimate D2E/DX2 ! ! D16 D(12,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(12,2,3,9) 60.0 estimate D2E/DX2 ! ! D18 D(12,2,3,10) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,8) 0.0 estimate D2E/DX2 ! ! D21 D(9,3,4,5) 60.0 estimate D2E/DX2 ! ! D22 D(9,3,4,8) -120.0 estimate D2E/DX2 ! ! D23 D(10,3,4,5) -60.0 estimate D2E/DX2 ! ! D24 D(10,3,4,8) 120.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,7) -180.0 estimate D2E/DX2 ! ! D27 D(8,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(8,4,5,7) 0.0 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= 76 maximum allowed number of steps= 100. 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 1.492135 0.380962 0.000000 3 6 0 2.234024 -0.449740 1.063549 4 6 0 3.726160 -0.068778 1.063549 5 6 0 4.551225 -0.654608 1.893941 6 1 0 4.182132 -1.412069 2.585406 7 8 0 6.004604 -0.283541 1.893941 8 1 0 4.095253 0.688683 0.372084 9 1 0 1.807245 -0.246885 2.045796 10 1 0 2.129786 -1.510199 0.834073 11 1 0 1.918915 0.178108 -0.982247 12 1 0 1.596374 1.441422 0.229476 13 1 0 -0.525103 0.587964 -0.752771 14 1 0 -0.104239 -1.060460 -0.229476 15 1 0 -0.426780 0.202854 0.982247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 C 4.972844 3.743988 2.470008 1.309000 0.000000 6 H 5.115515 4.139489 2.652782 2.080479 1.090000 7 O 6.302593 4.938719 3.864510 2.434539 1.500000 8 H 4.169391 2.647519 2.288733 1.090000 2.080479 9 H 2.740870 2.163046 1.090000 2.163046 2.778259 10 H 2.740870 2.163046 1.090000 2.163046 2.778259 11 H 2.163046 1.090000 2.163046 2.740870 3.986844 12 H 2.163046 1.090000 2.163046 2.740870 3.986844 13 H 1.090000 2.163046 3.462461 4.669429 5.858172 14 H 1.090000 2.163046 2.740870 4.162607 5.132929 15 H 1.090000 2.163046 2.740870 4.162607 5.132929 6 7 8 9 10 6 H 0.000000 7 O 2.252354 0.000000 8 H 3.052786 2.628096 0.000000 9 H 2.699800 4.200265 2.985227 0.000000 10 H 2.699800 4.200265 2.985227 1.779963 0.000000 11 H 4.514306 5.017811 2.613684 3.059760 2.488748 12 H 4.514306 5.017811 2.613684 2.488748 3.059760 13 H 6.107506 7.099414 4.756378 3.737486 3.737486 14 H 5.140055 6.513867 4.588802 3.080996 2.514809 15 H 5.140055 6.513867 4.588802 2.514809 3.080996 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 2.488748 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.059760 2.488748 1.779963 1.779963 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288557 -2.734628 -0.000000 2 6 0 -1.288557 -1.194628 -0.000000 3 6 0 0.163369 -0.681294 0.000000 4 6 0 0.163369 0.858706 0.000000 5 6 0 1.296996 1.513206 0.000000 6 1 0 2.240964 0.968206 0.000000 7 8 0 1.296996 3.013206 0.000000 8 1 0 -0.780599 1.403706 -0.000000 9 1 0 0.677200 -1.044628 0.889981 10 1 0 0.677200 -1.044628 -0.889981 11 1 0 -1.802388 -0.831294 -0.889981 12 1 0 -1.802388 -0.831294 0.889981 13 1 0 -2.316219 -3.097961 -0.000000 14 1 0 -0.774726 -3.097961 -0.889981 15 1 0 -0.774726 -3.097961 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8156013 1.2089640 1.1609717 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.3384438047 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 108 RedAO= T EigKep= 2.89D-03 NBF= 78 30 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 78 30 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. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28559305. 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. EnCoef did 3 forward-backward iterations EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -271.104372056 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0093 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.80934 -10.05621 -10.04263 -10.01543 -9.98399 Alpha occ. eigenvalues -- -9.93678 -0.64941 -0.61654 -0.55808 -0.48326 Alpha occ. eigenvalues -- -0.42856 -0.33177 -0.33156 -0.29621 -0.25371 Alpha occ. eigenvalues -- -0.24761 -0.20468 -0.20153 -0.17927 -0.16354 Alpha occ. eigenvalues -- -0.07613 -0.06216 0.05116 0.06233 Alpha virt. eigenvalues -- 0.21538 0.25968 0.26677 0.27128 0.27826 Alpha virt. eigenvalues -- 0.30003 0.31301 0.33674 0.34093 0.36773 Alpha virt. eigenvalues -- 0.37400 0.41112 0.42349 0.49369 0.57962 Alpha virt. eigenvalues -- 0.66571 0.67393 0.69464 0.72603 0.74531 Alpha virt. eigenvalues -- 0.77954 0.79932 0.83718 0.85805 0.88238 Alpha virt. eigenvalues -- 0.89589 0.90542 0.95682 0.97481 1.00436 Alpha virt. eigenvalues -- 1.00517 1.05604 1.08028 1.08393 1.09096 Alpha virt. eigenvalues -- 1.10034 1.11714 1.11817 1.13491 1.18415 Alpha virt. eigenvalues -- 1.26142 1.28888 1.34254 1.38406 1.45078 Alpha virt. eigenvalues -- 1.55710 1.55910 1.65100 1.67576 1.71809 Alpha virt. eigenvalues -- 1.82291 1.86931 1.90732 2.01321 2.02747 Alpha virt. eigenvalues -- 2.08528 2.10472 2.13453 2.13967 2.15404 Alpha virt. eigenvalues -- 2.16973 2.20314 2.27352 2.28378 2.36872 Alpha virt. eigenvalues -- 2.42651 2.45561 2.45914 2.48932 2.49468 Alpha virt. eigenvalues -- 2.58962 2.70937 2.73957 2.75763 2.83342 Alpha virt. eigenvalues -- 3.06264 3.11288 3.25013 3.92381 4.29162 Alpha virt. eigenvalues -- 4.37175 4.45220 4.53718 4.71660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131916 0.347240 -0.052721 0.003554 -0.000111 0.000016 2 C 0.347240 4.983772 0.380315 -0.037422 0.001404 0.000252 3 C -0.052721 0.380315 5.125046 0.254015 0.006588 -0.001781 4 C 0.003554 -0.037422 0.254015 5.381193 0.529657 -0.151133 5 C -0.000111 0.001404 0.006588 0.529657 4.752597 0.298079 6 H 0.000016 0.000252 -0.001781 -0.151133 0.298079 0.888877 7 O 0.000000 -0.000044 0.004133 -0.059444 0.367438 -0.045786 8 H 0.000273 -0.002464 -0.083885 0.333078 -0.021578 0.011351 9 H -0.005884 -0.037744 0.351494 -0.043985 -0.006353 0.003255 10 H -0.005884 -0.037744 0.351494 -0.043985 -0.006353 0.003255 11 H -0.043361 0.370718 -0.037705 0.003089 0.000160 -0.000000 12 H -0.043361 0.370718 -0.037705 0.003089 0.000160 -0.000000 13 H 0.353011 -0.030421 0.005065 -0.000111 0.000001 -0.000000 14 H 0.373301 -0.034212 -0.003825 0.000056 -0.000005 -0.000002 15 H 0.373301 -0.034212 -0.003825 0.000056 -0.000005 -0.000002 7 8 9 10 11 12 1 C 0.000000 0.000273 -0.005884 -0.005884 -0.043361 -0.043361 2 C -0.000044 -0.002464 -0.037744 -0.037744 0.370718 0.370718 3 C 0.004133 -0.083885 0.351494 0.351494 -0.037705 -0.037705 4 C -0.059444 0.333078 -0.043985 -0.043985 0.003089 0.003089 5 C 0.367438 -0.021578 -0.006353 -0.006353 0.000160 0.000160 6 H -0.045786 0.011351 0.003255 0.003255 -0.000000 -0.000000 7 O 8.492833 -0.000219 0.000057 0.000057 -0.000007 -0.000007 8 H -0.000219 0.711729 0.004197 0.004197 0.002264 0.002264 9 H 0.000057 0.004197 0.701153 -0.059323 0.007581 -0.009335 10 H 0.000057 0.004197 -0.059323 0.701153 -0.009335 0.007581 11 H -0.000007 0.002264 0.007581 -0.009335 0.638160 -0.043324 12 H -0.000007 0.002264 -0.009335 0.007581 -0.043324 0.638160 13 H -0.000000 0.000005 0.000003 0.000003 -0.002202 -0.002202 14 H -0.000000 0.000008 -0.000814 0.007009 -0.005256 0.006036 15 H -0.000000 0.000008 0.007009 -0.000814 0.006036 -0.005256 13 14 15 1 C 0.353011 0.373301 0.373301 2 C -0.030421 -0.034212 -0.034212 3 C 0.005065 -0.003825 -0.003825 4 C -0.000111 0.000056 0.000056 5 C 0.000001 -0.000005 -0.000005 6 H -0.000000 -0.000002 -0.000002 7 O -0.000000 -0.000000 -0.000000 8 H 0.000005 0.000008 0.000008 9 H 0.000003 -0.000814 0.007009 10 H 0.000003 0.007009 -0.000814 11 H -0.002202 -0.005256 0.006036 12 H -0.002202 0.006036 -0.005256 13 H 0.644887 -0.034128 -0.034128 14 H -0.034128 0.603015 -0.033279 15 H -0.034128 -0.033279 0.603015 Mulliken charges: 1 1 C -0.431292 2 C -0.240157 3 C -0.256701 4 C -0.171708 5 C 0.078320 6 H -0.006380 7 O -0.759011 8 H 0.038772 9 H 0.088689 10 H 0.088689 11 H 0.113185 12 H 0.113185 13 H 0.100215 14 H 0.122096 15 H 0.122096 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.086885 2 C -0.013786 3 C -0.079323 4 C -0.132936 5 C 0.071940 7 O -0.759011 Electronic spatial extent (au): = 1016.6643 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1304 Y= -9.8392 Z= 0.0000 Tot= 10.6710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.2574 YY= -76.3440 ZZ= -40.9390 XY= -15.3785 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5894 YY= -21.4972 ZZ= 13.9078 XY= -15.3785 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.0324 YYY= -78.2766 ZZZ= -0.0000 XYY= -36.4376 XXY= -13.9171 XXZ= 0.0000 XZZ= -0.4033 YZZ= -0.9222 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.6007 YYYY= -1277.6595 ZZZZ= -63.0252 XXXY= -250.0696 XXXZ= -0.0000 YYYX= -367.7117 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -284.0933 XXZZ= -71.1075 YYZZ= -168.8220 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -74.6984 N-N= 2.143384438047D+02 E-N=-1.069003561797D+03 KE= 2.686092210065D+02 Symmetry A' KE= 2.565201674385D+02 Symmetry A" KE= 1.208905356805D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011779413 0.009748422 -0.007027992 2 6 -0.015603245 -0.020015973 0.016714861 3 6 0.029251509 0.025700825 -0.019008812 4 6 -0.053748062 0.008414974 -0.023080110 5 6 0.166627411 0.031377406 0.011640130 6 1 0.000359359 -0.008029109 0.008466618 7 8 -0.108695620 -0.039091582 0.011822985 8 1 -0.002109336 -0.000681488 0.000149033 9 1 -0.009324225 -0.002449394 0.005825572 10 1 -0.007904663 -0.008009475 0.000492554 11 1 0.003833772 0.002284413 -0.004069417 12 1 0.003165611 0.004901439 -0.001559264 13 1 -0.008941271 0.000449917 -0.002849092 14 1 -0.003949586 -0.003850206 -0.000245252 15 1 -0.004741067 -0.000750168 0.002728186 ------------------------------------------------------------------- Cartesian Forces: Max 0.166627411 RMS 0.033186711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114987167 RMS 0.017446117 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01459 0.03293 Eigenvalues --- 0.03293 0.03840 0.04356 0.04896 0.05410 Eigenvalues --- 0.05720 0.05720 0.07655 0.08669 0.11701 Eigenvalues --- 0.12376 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21948 0.21983 0.22000 0.22000 Eigenvalues --- 0.28519 0.28519 0.28519 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 RFO step: Lambda=-5.19953865D-02 EMin= 2.36824155D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.04440192 RMS(Int)= 0.00591592 Iteration 2 RMS(Cart)= 0.00582399 RMS(Int)= 0.00021113 Iteration 3 RMS(Cart)= 0.00001581 RMS(Int)= 0.00021089 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021089 ClnCor: largest displacement from symmetrization is 2.67D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00429 0.00000 0.01019 0.01019 2.92037 R2 2.05980 0.00652 0.00000 0.01305 0.01305 2.07285 R3 2.05980 0.00418 0.00000 0.00836 0.00836 2.06816 R4 2.05980 0.00418 0.00000 0.00836 0.00836 2.06816 R5 2.91018 0.00051 0.00000 0.00122 0.00122 2.91139 R6 2.05980 0.00474 0.00000 0.00950 0.00950 2.06930 R7 2.05980 0.00474 0.00000 0.00950 0.00950 2.06930 R8 2.91018 0.00038 0.00000 0.00090 0.00090 2.91108 R9 2.05980 0.00844 0.00000 0.01691 0.01691 2.07671 R10 2.05980 0.00844 0.00000 0.01691 0.01691 2.07671 R11 2.47365 0.06404 0.00000 0.07337 0.07337 2.54702 R12 2.05980 -0.00128 0.00000 -0.00257 -0.00257 2.05723 R13 2.05980 0.01083 0.00000 0.02169 0.02169 2.08149 R14 2.83459 -0.11499 0.00000 -0.24523 -0.24523 2.58936 A1 1.91063 0.00868 0.00000 0.03428 0.03401 1.94464 A2 1.91063 0.00284 0.00000 0.01002 0.00988 1.92052 A3 1.91063 0.00284 0.00000 0.01002 0.00988 1.92052 A4 1.91063 -0.00525 0.00000 -0.01842 -0.01867 1.89196 A5 1.91063 -0.00525 0.00000 -0.01842 -0.01867 1.89196 A6 1.91063 -0.00386 0.00000 -0.01749 -0.01750 1.89314 A7 1.91063 0.01583 0.00000 0.05202 0.05189 1.96252 A8 1.91063 -0.00339 0.00000 -0.00472 -0.00474 1.90589 A9 1.91063 -0.00339 0.00000 -0.00472 -0.00474 1.90589 A10 1.91063 -0.00481 0.00000 -0.01362 -0.01393 1.89670 A11 1.91063 -0.00481 0.00000 -0.01362 -0.01393 1.89670 A12 1.91063 0.00057 0.00000 -0.01533 -0.01561 1.89502 A13 1.91063 0.01030 0.00000 0.03618 0.03610 1.94673 A14 1.91063 -0.00522 0.00000 -0.02196 -0.02258 1.88805 A15 1.91063 -0.00522 0.00000 -0.02196 -0.02258 1.88805 A16 1.91063 0.00071 0.00000 0.01504 0.01526 1.92589 A17 1.91063 0.00071 0.00000 0.01504 0.01526 1.92589 A18 1.91063 -0.00128 0.00000 -0.02234 -0.02306 1.88757 A19 2.09440 0.01590 0.00000 0.04684 0.04684 2.14124 A20 2.09440 -0.00982 0.00000 -0.03049 -0.03049 2.06391 A21 2.09440 -0.00608 0.00000 -0.01636 -0.01636 2.07804 A22 2.09440 -0.00926 0.00000 -0.02354 -0.02354 2.07085 A23 2.09440 0.02750 0.00000 0.08104 0.08104 2.17543 A24 2.09440 -0.01824 0.00000 -0.05750 -0.05750 2.03690 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 0.00172 0.00000 0.01228 0.01234 -1.03486 D3 1.04720 -0.00172 0.00000 -0.01228 -0.01234 1.03486 D4 -1.04720 0.00062 0.00000 0.00457 0.00464 -1.04256 D5 1.04720 0.00235 0.00000 0.01685 0.01698 1.06418 D6 -3.14159 -0.00110 0.00000 -0.00770 -0.00770 3.13389 D7 1.04720 -0.00062 0.00000 -0.00457 -0.00464 1.04256 D8 3.14159 0.00110 0.00000 0.00770 0.00770 -3.13389 D9 -1.04720 -0.00235 0.00000 -0.01685 -0.01698 -1.06418 D10 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -1.04720 0.00398 0.00000 0.02713 0.02679 -1.02041 D12 1.04720 -0.00398 0.00000 -0.02713 -0.02679 1.02041 D13 1.04720 -0.00260 0.00000 -0.01773 -0.01762 1.02958 D14 -3.14159 0.00138 0.00000 0.00940 0.00917 -3.13242 D15 -1.04720 -0.00658 0.00000 -0.04486 -0.04441 -1.09161 D16 -1.04720 0.00260 0.00000 0.01773 0.01762 -1.02958 D17 1.04720 0.00658 0.00000 0.04486 0.04441 1.09161 D18 3.14159 -0.00138 0.00000 -0.00940 -0.00917 3.13242 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 1.04720 -0.00035 0.00000 -0.00447 -0.00470 1.04250 D22 -2.09440 -0.00035 0.00000 -0.00447 -0.00470 -2.09909 D23 -1.04720 0.00035 0.00000 0.00447 0.00470 -1.04250 D24 2.09440 0.00035 0.00000 0.00447 0.00470 2.09909 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.114987 0.000450 NO RMS Force 0.017446 0.000300 NO Maximum Displacement 0.192822 0.001800 NO RMS Displacement 0.044567 0.001200 NO Predicted change in Energy=-2.749429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027862 0.010238 -0.018091 2 6 0 1.474926 0.369719 0.007140 3 6 0 2.255888 -0.440308 1.059535 4 6 0 3.750140 -0.065846 1.066876 5 6 0 4.640015 -0.638992 1.901294 6 1 0 4.284169 -1.406458 2.606716 7 8 0 5.975947 -0.337084 1.942135 8 1 0 4.094565 0.693470 0.366911 9 1 0 1.808203 -0.244987 2.043974 10 1 0 2.130719 -1.508207 0.832342 11 1 0 1.908722 0.173580 -0.978980 12 1 0 1.586492 1.435677 0.231575 13 1 0 -0.567278 0.596063 -0.772442 14 1 0 -0.155540 -1.051851 -0.249245 15 1 0 -0.477374 0.208698 0.959825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545392 0.000000 3 C 2.565109 1.540643 0.000000 4 C 3.931443 2.547421 1.540476 0.000000 5 C 5.088675 3.824017 2.536158 1.347823 0.000000 6 H 5.243115 4.219532 2.727845 2.110340 1.101476 7 O 6.325254 4.950047 3.824719 2.407045 1.370230 8 H 4.196360 2.663974 2.268461 1.088641 2.104116 9 H 2.772794 2.153516 1.098950 2.181269 2.862648 10 H 2.772794 2.153516 1.098950 2.181269 2.862648 11 H 2.168029 1.095027 2.157064 2.762910 4.051692 12 H 2.168029 1.095027 2.157064 2.762910 4.051692 13 H 1.096907 2.197630 3.521430 4.739337 5.982485 14 H 1.094426 2.178305 2.811027 4.237772 5.271870 15 H 1.094426 2.178305 2.811027 4.237772 5.271870 6 7 8 9 10 6 H 0.000000 7 O 2.108872 0.000000 8 H 3.076097 2.661385 0.000000 9 H 2.792150 4.170005 2.986753 0.000000 10 H 2.792150 4.170005 2.986753 1.779829 0.000000 11 H 4.582192 5.033488 2.619087 3.053450 2.481648 12 H 4.582192 5.033488 2.619087 2.481648 3.053450 13 H 6.242222 7.145172 4.800041 3.779216 3.779216 14 H 5.290867 6.550432 4.635643 3.125087 2.570033 15 H 5.290867 6.550432 4.635643 2.570033 3.125087 11 12 13 14 15 11 H 0.000000 12 H 1.778248 0.000000 13 H 2.520264 2.520264 0.000000 14 H 2.509058 3.074680 1.777325 0.000000 15 H 3.074680 2.509058 1.777325 1.776066 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896154 -2.405655 -0.000000 2 6 0 -1.523725 -0.905811 -0.000000 3 6 0 -0.000000 -0.678118 0.000000 4 6 0 0.347599 0.822628 0.000000 5 6 0 1.616986 1.275711 0.000000 6 1 0 2.439317 0.542894 0.000000 7 8 0 1.971629 2.599252 0.000000 8 1 0 -0.470332 1.541049 -0.000000 9 1 0 0.419772 -1.167542 0.889915 10 1 0 0.419772 -1.167542 -0.889915 11 1 0 -1.949449 -0.429050 -0.889124 12 1 0 -1.949449 -0.429050 0.889124 13 1 0 -2.983741 -2.548349 -0.000000 14 1 0 -1.483582 -2.894479 -0.888033 15 1 0 -1.483582 -2.894479 0.888033 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8692676 1.1865063 1.1438692 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.3844464158 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 108 RedAO= T EigKep= 3.24D-03 NBF= 78 30 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 78 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513613/Gau-28217.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.993615 -0.000000 -0.000000 0.112827 Ang= 12.96 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") 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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28559305. 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) = -271.138491003 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009457714 0.004803888 -0.002490934 2 6 -0.009048524 -0.010788786 0.008839569 3 6 0.021529120 0.013892327 -0.008753119 4 6 -0.034117930 -0.000648778 -0.008405233 5 6 0.105515323 0.026212826 0.000757565 6 1 -0.005676372 -0.006599691 0.005369727 7 8 -0.072100148 -0.022704689 0.004479504 8 1 -0.000167052 0.000686733 -0.000760438 9 1 -0.006208385 -0.003233077 0.002830934 10 1 -0.005933847 -0.004308377 0.001799547 11 1 0.001911425 0.002716044 -0.002135968 12 1 0.001957542 0.002535412 -0.002309223 13 1 -0.002496023 -0.000070824 -0.000590561 14 1 -0.002173835 -0.001785403 0.000167422 15 1 -0.002449011 -0.000707605 0.001201205 ------------------------------------------------------------------- Cartesian Forces: Max 0.105515323 RMS 0.021182746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075164876 RMS 0.010449566 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.41D-02 DEPred=-2.75D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3593D-01 Trust test= 1.24D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01470 0.03293 Eigenvalues --- 0.03293 0.03528 0.04099 0.04818 0.05389 Eigenvalues --- 0.05451 0.05612 0.08169 0.08839 0.12091 Eigenvalues --- 0.12623 0.14562 0.16000 0.16000 0.16000 Eigenvalues --- 0.16227 0.17478 0.21982 0.21995 0.23439 Eigenvalues --- 0.23653 0.28519 0.28523 0.29734 0.34755 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35108 0.65872 RFO step: Lambda=-6.66103793D-03 EMin= 2.36824155D-03 Quartic linear search produced a step of 0.81648. Iteration 1 RMS(Cart)= 0.03280817 RMS(Int)= 0.01243390 Iteration 2 RMS(Cart)= 0.01199259 RMS(Int)= 0.00017375 Iteration 3 RMS(Cart)= 0.00005583 RMS(Int)= 0.00016907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016907 ClnCor: largest displacement from symmetrization is 1.01D-07 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92037 -0.00277 0.00832 -0.03100 -0.02268 2.89769 R2 2.07285 0.00160 0.01066 -0.00827 0.00238 2.07524 R3 2.06816 0.00195 0.00683 -0.00056 0.00627 2.07444 R4 2.06816 0.00195 0.00683 -0.00056 0.00627 2.07444 R5 2.91139 -0.00212 0.00099 -0.01484 -0.01385 2.89754 R6 2.06930 0.00219 0.00776 -0.00074 0.00702 2.07632 R7 2.06930 0.00219 0.00776 -0.00074 0.00702 2.07632 R8 2.91108 -0.00709 0.00073 -0.04526 -0.04453 2.86655 R9 2.07671 0.00449 0.01381 0.00166 0.01547 2.09219 R10 2.07671 0.00449 0.01381 0.00166 0.01547 2.09219 R11 2.54702 0.02620 0.05990 -0.00501 0.05489 2.60191 R12 2.05723 0.00091 -0.00210 0.00791 0.00581 2.06305 R13 2.08149 0.00987 0.01771 0.02317 0.04087 2.12236 R14 2.58936 -0.07516 -0.20023 -0.09593 -0.29616 2.29320 A1 1.94464 0.00214 0.02777 -0.03837 -0.01078 1.93387 A2 1.92052 0.00190 0.00807 0.00481 0.01271 1.93322 A3 1.92052 0.00190 0.00807 0.00481 0.01271 1.93322 A4 1.89196 -0.00195 -0.01525 0.00963 -0.00578 1.88618 A5 1.89196 -0.00195 -0.01525 0.00963 -0.00578 1.88618 A6 1.89314 -0.00227 -0.01429 0.01081 -0.00364 1.88950 A7 1.96252 0.00399 0.04236 -0.04808 -0.00583 1.95669 A8 1.90589 -0.00055 -0.00387 -0.00055 -0.00442 1.90147 A9 1.90589 -0.00055 -0.00387 -0.00055 -0.00442 1.90147 A10 1.89670 -0.00094 -0.01138 0.01478 0.00312 1.89982 A11 1.89670 -0.00094 -0.01138 0.01478 0.00312 1.89982 A12 1.89502 -0.00117 -0.01275 0.02198 0.00898 1.90400 A13 1.94673 0.00047 0.02948 -0.04986 -0.02039 1.92634 A14 1.88805 -0.00171 -0.01844 0.01366 -0.00518 1.88288 A15 1.88805 -0.00171 -0.01844 0.01366 -0.00518 1.88288 A16 1.92589 0.00267 0.01246 0.00583 0.01833 1.94422 A17 1.92589 0.00267 0.01246 0.00583 0.01833 1.94422 A18 1.88757 -0.00267 -0.01883 0.01294 -0.00670 1.88087 A19 2.14124 0.00510 0.03825 -0.02981 0.00844 2.14968 A20 2.06391 -0.00305 -0.02489 0.02181 -0.00308 2.06083 A21 2.07804 -0.00204 -0.01335 0.00800 -0.00536 2.07268 A22 2.07085 -0.01164 -0.01922 -0.06992 -0.08914 1.98172 A23 2.17543 0.01771 0.06617 0.01960 0.08577 2.26120 A24 2.03690 -0.00607 -0.04695 0.05031 0.00337 2.04026 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03486 0.00103 0.01008 -0.01298 -0.00284 -1.03770 D3 1.03486 -0.00103 -0.01008 0.01298 0.00284 1.03770 D4 -1.04256 0.00021 0.00379 -0.00968 -0.00589 -1.04845 D5 1.06418 0.00124 0.01387 -0.02266 -0.00873 1.05545 D6 3.13389 -0.00082 -0.00629 0.00330 -0.00305 3.13084 D7 1.04256 -0.00021 -0.00379 0.00968 0.00589 1.04845 D8 -3.13389 0.00082 0.00629 -0.00330 0.00305 -3.13084 D9 -1.06418 -0.00124 -0.01387 0.02266 0.00873 -1.05545 D10 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D11 -1.02041 0.00249 0.02187 -0.01495 0.00667 -1.01374 D12 1.02041 -0.00249 -0.02187 0.01495 -0.00667 1.01374 D13 1.02958 -0.00123 -0.01439 0.02145 0.00717 1.03674 D14 -3.13242 0.00126 0.00749 0.00650 0.01383 -3.11859 D15 -1.09161 -0.00372 -0.03626 0.03641 0.00050 -1.09111 D16 -1.02958 0.00123 0.01439 -0.02145 -0.00717 -1.03674 D17 1.09161 0.00372 0.03626 -0.03641 -0.00050 1.09111 D18 3.13242 -0.00126 -0.00749 -0.00650 -0.01383 3.11859 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 1.04250 0.00004 -0.00384 0.01174 0.00787 1.05037 D22 -2.09909 0.00004 -0.00384 0.01174 0.00787 -2.09122 D23 -1.04250 -0.00004 0.00384 -0.01174 -0.00787 -1.05037 D24 2.09909 -0.00004 0.00384 -0.01174 -0.00787 2.09122 D25 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D26 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.075165 0.000450 NO RMS Force 0.010450 0.000300 NO Maximum Displacement 0.210201 0.001800 NO RMS Displacement 0.039826 0.001200 NO Predicted change in Energy=-1.860273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002370 0.003327 -0.002838 2 6 0 1.491936 0.366885 0.014623 3 6 0 2.270362 -0.438632 1.061641 4 6 0 3.736188 -0.048617 1.045199 5 6 0 4.674681 -0.610859 1.881191 6 1 0 4.250562 -1.385090 2.575493 7 8 0 5.864713 -0.389372 1.967041 8 1 0 4.056697 0.715249 0.334124 9 1 0 1.811675 -0.243897 2.050296 10 1 0 2.135804 -1.513431 0.832607 11 1 0 1.919688 0.166585 -0.977414 12 1 0 1.595325 1.437036 0.241155 13 1 0 -0.533890 0.591856 -0.759168 14 1 0 -0.135996 -1.060020 -0.237766 15 1 0 -0.458383 0.202694 0.973381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533391 0.000000 3 C 2.544058 1.533313 0.000000 4 C 3.878463 2.504275 1.516914 0.000000 5 C 5.075163 3.817057 2.545992 1.376869 0.000000 6 H 5.159713 4.151806 2.666220 2.095839 1.123105 7 O 6.196911 4.848200 3.706958 2.344467 1.213509 8 H 4.130127 2.607956 2.247602 1.091717 2.129292 9 H 2.747738 2.149245 1.107138 2.179932 2.891377 10 H 2.747738 2.149245 1.107138 2.179932 2.891377 11 H 2.156979 1.098739 2.155690 2.727077 4.045495 12 H 2.156979 1.098739 2.155690 2.727077 4.045495 13 H 1.098169 2.180215 3.498725 4.679691 5.962150 14 H 1.097744 2.179431 2.804485 4.202706 5.275825 15 H 1.097744 2.179431 2.804485 4.202706 5.275825 6 7 8 9 10 6 H 0.000000 7 O 1.991771 0.000000 8 H 3.077783 2.674982 0.000000 9 H 2.743415 4.056503 2.984180 0.000000 10 H 2.743415 4.056503 2.984180 1.788727 0.000000 11 H 4.523695 4.954001 2.566705 3.057317 2.478978 12 H 4.523695 4.954001 2.566705 2.478978 3.057317 13 H 6.157862 7.024041 4.720594 3.754097 3.754097 14 H 5.221301 6.428021 4.588824 3.113632 2.551931 15 H 5.221301 6.428021 4.588824 2.551931 3.113632 11 12 13 14 15 11 H 0.000000 12 H 1.790018 0.000000 13 H 2.499706 2.499706 0.000000 14 H 2.505488 3.076056 1.777322 0.000000 15 H 3.076056 2.505488 1.777322 1.779116 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.889573 -2.359269 -0.000000 2 6 0 -1.518059 -0.871564 0.000000 3 6 0 0.000000 -0.655818 -0.000000 4 6 0 0.322703 0.826373 0.000000 5 6 0 1.609112 1.317209 -0.000000 6 1 0 2.395309 0.515174 -0.000000 7 8 0 1.997632 2.466842 0.000000 8 1 0 -0.509182 1.533348 0.000000 9 1 0 0.414933 -1.159505 0.894363 10 1 0 0.414933 -1.159505 -0.894363 11 1 0 -1.944024 -0.397496 -0.895009 12 1 0 -1.944024 -0.397496 0.895009 13 1 0 -2.980060 -2.488936 0.000000 14 1 0 -1.487020 -2.860947 -0.889558 15 1 0 -1.487020 -2.860947 0.889558 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4491300 1.2229626 1.1799327 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 218.0633093843 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 108 RedAO= T EigKep= 3.07D-03 NBF= 78 30 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 78 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513613/Gau-28217.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 -0.000000 -0.000000 0.006384 Ang= 0.73 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") 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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28559305. 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) = -271.145576067 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780445 0.004006968 -0.003969830 2 6 -0.008642608 -0.009087059 0.007173437 3 6 0.016636608 0.009286257 -0.005253244 4 6 -0.011704301 -0.000832889 -0.002247143 5 6 -0.055897152 -0.006252358 -0.008360343 6 1 -0.009143632 -0.007931660 0.005835480 7 8 0.079841643 0.013104454 0.007590138 8 1 -0.000136305 0.000492970 -0.000550241 9 1 -0.005010972 -0.004220533 -0.000180310 10 1 -0.005811983 -0.001083167 0.002828932 11 1 0.001772289 0.003834003 0.000179308 12 1 0.002686319 0.000253969 -0.003254525 13 1 -0.003396921 -0.000589381 -0.000289729 14 1 -0.001108150 -0.000015159 0.000705239 15 1 -0.000865282 -0.000966414 -0.000207169 ------------------------------------------------------------------- Cartesian Forces: Max 0.079841643 RMS 0.015585042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081225525 RMS 0.010551371 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.09D-03 DEPred=-1.86D-02 R= 3.81D-01 Trust test= 3.81D-01 RLast= 3.38D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01469 0.03293 Eigenvalues --- 0.03293 0.03579 0.04207 0.04836 0.05437 Eigenvalues --- 0.05480 0.05483 0.08096 0.08659 0.12037 Eigenvalues --- 0.12496 0.15230 0.16000 0.16000 0.16005 Eigenvalues --- 0.16246 0.20591 0.21959 0.22005 0.23501 Eigenvalues --- 0.28461 0.28519 0.29189 0.33284 0.34810 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35036 0.55426 0.66756 RFO step: Lambda=-6.15820928D-03 EMin= 2.36824155D-03 Quartic linear search produced a step of -0.32549. Iteration 1 RMS(Cart)= 0.03078438 RMS(Int)= 0.00058181 Iteration 2 RMS(Cart)= 0.00069863 RMS(Int)= 0.00028158 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00028158 ClnCor: largest displacement from symmetrization is 7.39D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89769 0.00392 0.00738 -0.00191 0.00547 2.90316 R2 2.07524 0.00154 -0.00078 0.00460 0.00382 2.07906 R3 2.07444 0.00000 -0.00204 0.00335 0.00131 2.07575 R4 2.07444 0.00000 -0.00204 0.00335 0.00131 2.07575 R5 2.89754 0.00288 0.00451 -0.00035 0.00416 2.90170 R6 2.07632 -0.00017 -0.00228 0.00343 0.00114 2.07746 R7 2.07632 -0.00017 -0.00228 0.00343 0.00114 2.07746 R8 2.86655 0.00247 0.01449 -0.01695 -0.00246 2.86410 R9 2.09219 0.00117 -0.00504 0.01033 0.00530 2.09748 R10 2.09219 0.00117 -0.00504 0.01033 0.00530 2.09748 R11 2.60191 0.01361 -0.01787 0.03695 0.01908 2.62098 R12 2.06305 0.00066 -0.00189 0.00395 0.00205 2.06510 R13 2.12236 0.01253 -0.01330 0.04426 0.03096 2.15332 R14 2.29320 0.08123 0.09640 0.00889 0.10529 2.39849 A1 1.93387 0.00428 0.00351 0.01667 0.02006 1.95393 A2 1.93322 0.00053 -0.00414 0.01074 0.00657 1.93980 A3 1.93322 0.00053 -0.00414 0.01074 0.00657 1.93980 A4 1.88618 -0.00206 0.00188 -0.01306 -0.01128 1.87490 A5 1.88618 -0.00206 0.00188 -0.01306 -0.01128 1.87490 A6 1.88950 -0.00147 0.00118 -0.01382 -0.01258 1.87692 A7 1.95669 0.00680 0.00190 0.03064 0.03227 1.98896 A8 1.90147 -0.00085 0.00144 0.00197 0.00328 1.90475 A9 1.90147 -0.00085 0.00144 0.00197 0.00328 1.90475 A10 1.89982 -0.00202 -0.00102 -0.00278 -0.00408 1.89574 A11 1.89982 -0.00202 -0.00102 -0.00278 -0.00408 1.89574 A12 1.90400 -0.00121 -0.00292 -0.03074 -0.03371 1.87029 A13 1.92634 0.00492 0.00664 0.01801 0.02437 1.95072 A14 1.88288 -0.00299 0.00169 -0.02445 -0.02366 1.85922 A15 1.88288 -0.00299 0.00169 -0.02445 -0.02366 1.85922 A16 1.94422 0.00152 -0.00596 0.04051 0.03476 1.97897 A17 1.94422 0.00152 -0.00596 0.04051 0.03476 1.97897 A18 1.88087 -0.00242 0.00218 -0.05556 -0.05447 1.82640 A19 2.14968 0.00302 -0.00275 0.01784 0.01509 2.16477 A20 2.06083 -0.00187 0.00100 -0.01064 -0.00963 2.05119 A21 2.07268 -0.00115 0.00174 -0.00721 -0.00546 2.06722 A22 1.98172 -0.00881 0.02901 -0.08633 -0.05732 1.92440 A23 2.26120 0.00731 -0.02792 0.07676 0.04885 2.31005 A24 2.04026 0.00150 -0.00110 0.00957 0.00847 2.04874 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03770 0.00123 0.00093 0.01740 0.01840 -1.01930 D3 1.03770 -0.00123 -0.00093 -0.01740 -0.01840 1.01930 D4 -1.04845 0.00057 0.00192 0.00161 0.00357 -1.04488 D5 1.05545 0.00180 0.00284 0.01901 0.02196 1.07741 D6 3.13084 -0.00065 0.00099 -0.01580 -0.01483 3.11601 D7 1.04845 -0.00057 -0.00192 -0.00161 -0.00357 1.04488 D8 -3.13084 0.00065 -0.00099 0.01580 0.01483 -3.11601 D9 -1.05545 -0.00180 -0.00284 -0.01901 -0.02196 -1.07741 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01374 0.00296 -0.00217 0.04521 0.04254 -0.97120 D12 1.01374 -0.00296 0.00217 -0.04521 -0.04254 0.97120 D13 1.03674 -0.00190 -0.00233 -0.02011 -0.02242 1.01432 D14 -3.11859 0.00106 -0.00450 0.02510 0.02011 -3.09848 D15 -1.09111 -0.00486 -0.00016 -0.06532 -0.06496 -1.15607 D16 -1.03674 0.00190 0.00233 0.02011 0.02242 -1.01432 D17 1.09111 0.00486 0.00016 0.06532 0.06496 1.15607 D18 3.11859 -0.00106 0.00450 -0.02510 -0.02011 3.09848 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 1.05037 -0.00050 -0.00256 -0.00768 -0.01056 1.03981 D22 -2.09122 -0.00050 -0.00256 -0.00768 -0.01056 -2.10179 D23 -1.05037 0.00050 0.00256 0.00768 0.01056 -1.03981 D24 2.09122 0.00050 0.00256 0.00768 0.01056 2.10179 D25 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.081226 0.000450 NO RMS Force 0.010551 0.000300 NO Maximum Displacement 0.175716 0.001800 NO RMS Displacement 0.030772 0.001200 NO Predicted change in Energy=-6.706312D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014023 0.005415 -0.009378 2 6 0 1.480835 0.358523 0.020386 3 6 0 2.287830 -0.432570 1.059971 4 6 0 3.753226 -0.045883 1.046884 5 6 0 4.710415 -0.602585 1.882076 6 1 0 4.233762 -1.379832 2.565539 7 8 0 5.957698 -0.402824 2.005817 8 1 0 4.067254 0.719319 0.332691 9 1 0 1.795430 -0.260233 2.039670 10 1 0 2.113802 -1.507219 0.843608 11 1 0 1.914099 0.175874 -0.973333 12 1 0 1.593499 1.431586 0.231098 13 1 0 -0.559845 0.590397 -0.764555 14 1 0 -0.165567 -1.056998 -0.243641 15 1 0 -0.486685 0.200742 0.962735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536285 0.000000 3 C 2.575629 1.535515 0.000000 4 C 3.912862 2.526065 1.515614 0.000000 5 C 5.125190 3.849650 2.563919 1.386965 0.000000 6 H 5.156819 4.132588 2.636416 2.077654 1.139487 7 O 6.315783 4.956197 3.789913 2.430361 1.269225 8 H 4.157342 2.630070 2.241012 1.092804 2.135809 9 H 2.746504 2.135260 1.109941 2.205570 2.939248 10 H 2.746504 2.135260 1.109941 2.205570 2.939248 11 H 2.162387 1.099343 2.155042 2.740957 4.071700 12 H 2.162387 1.099343 2.155042 2.740957 4.071700 13 H 1.100190 2.198698 3.533357 4.721096 6.016935 14 H 1.098438 2.187247 2.847538 4.247911 5.338573 15 H 1.098438 2.187247 2.847538 4.247911 5.338573 6 7 8 9 10 6 H 0.000000 7 O 2.059075 0.000000 8 H 3.069164 2.762668 0.000000 9 H 2.734136 4.164848 3.005742 0.000000 10 H 2.734136 4.164848 3.005742 1.756957 0.000000 11 H 4.508289 5.055781 2.576259 3.046713 2.484746 12 H 4.508289 5.055781 2.576259 2.484746 3.046713 13 H 6.160357 7.151211 4.757165 3.759597 3.759597 14 H 5.229705 6.556095 4.626471 3.113496 2.565216 15 H 5.229705 6.556095 4.626471 2.565216 3.113496 11 12 13 14 15 11 H 0.000000 12 H 1.769251 0.000000 13 H 2.517104 2.517104 0.000000 14 H 2.525358 3.084273 1.772206 0.000000 15 H 3.084273 2.525358 1.772206 1.772109 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.877652 -2.415821 -0.000000 2 6 0 -1.511404 -0.923831 -0.000000 3 6 0 0.000000 -0.652788 -0.000000 4 6 0 0.304784 0.831865 0.000000 5 6 0 1.586809 1.361093 0.000000 6 1 0 2.359434 0.523547 0.000000 7 8 0 2.019347 2.554342 0.000000 8 1 0 -0.542971 1.521452 -0.000000 9 1 0 0.416748 -1.188105 0.878479 10 1 0 0.416748 -1.188105 -0.878479 11 1 0 -1.953998 -0.444139 -0.884626 12 1 0 -1.953998 -0.444139 0.884626 13 1 0 -2.966705 -2.571974 -0.000000 14 1 0 -1.472627 -2.923194 -0.886055 15 1 0 -1.472627 -2.923194 0.886055 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8111613 1.1836190 1.1438286 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 215.4704694155 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 108 RedAO= T EigKep= 3.09D-03 NBF= 78 30 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 78 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513613/Gau-28217.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 -0.007698 Ang= -0.88 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28559305. 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) = -271.151019517 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000621966 0.001392151 -0.001285867 2 6 -0.003409559 -0.002426142 0.001621871 3 6 0.004268762 0.002470587 -0.001439503 4 6 0.004141884 0.000248771 0.000843139 5 6 -0.002440518 -0.002019010 0.001455348 6 1 0.001457151 -0.000845323 0.001269184 7 8 -0.004832656 0.001043834 -0.002374651 8 1 -0.000993401 0.000566825 -0.000855385 9 1 -0.000192624 -0.001026207 0.000850920 10 1 -0.000234000 -0.000864149 0.001006360 11 1 0.000583437 0.001854278 -0.000275705 12 1 0.000954057 0.000402646 -0.001668055 13 1 -0.000046238 -0.000201413 0.000197680 14 1 0.000004138 -0.000076219 0.000540461 15 1 0.000117601 -0.000520628 0.000114202 ------------------------------------------------------------------- Cartesian Forces: Max 0.004832656 RMS 0.001694332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005615500 RMS 0.001322812 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -5.44D-03 DEPred=-6.71D-03 R= 8.12D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 8.4853D-01 6.3847D-01 Trust test= 8.12D-01 RLast= 2.13D-01 DXMaxT set to 6.38D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01472 0.03293 Eigenvalues --- 0.03293 0.03338 0.03953 0.04544 0.05087 Eigenvalues --- 0.05317 0.05411 0.08472 0.08497 0.12311 Eigenvalues --- 0.12692 0.14484 0.16000 0.16005 0.16052 Eigenvalues --- 0.16274 0.20740 0.21884 0.22029 0.23307 Eigenvalues --- 0.28450 0.28552 0.29472 0.32635 0.34811 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34817 0.35061 0.60963 0.76709 RFO step: Lambda=-4.31995479D-04 EMin= 2.36824155D-03 Quartic linear search produced a step of -0.07179. Iteration 1 RMS(Cart)= 0.00865637 RMS(Int)= 0.00007473 Iteration 2 RMS(Cart)= 0.00007872 RMS(Int)= 0.00002357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002357 ClnCor: largest displacement from symmetrization is 2.06D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90316 -0.00081 -0.00039 -0.00137 -0.00176 2.90140 R2 2.07906 -0.00022 -0.00027 -0.00037 -0.00065 2.07841 R3 2.07575 -0.00004 -0.00009 -0.00021 -0.00031 2.07544 R4 2.07575 -0.00004 -0.00009 -0.00021 -0.00031 2.07544 R5 2.90170 0.00135 -0.00030 0.00492 0.00462 2.90632 R6 2.07746 0.00017 -0.00008 0.00029 0.00021 2.07766 R7 2.07746 0.00017 -0.00008 0.00029 0.00021 2.07766 R8 2.86410 -0.00284 0.00018 -0.00749 -0.00732 2.85678 R9 2.09748 0.00068 -0.00038 0.00161 0.00123 2.09872 R10 2.09748 0.00068 -0.00038 0.00161 0.00123 2.09872 R11 2.62098 -0.00307 -0.00137 -0.00419 -0.00556 2.61542 R12 2.06510 0.00067 -0.00015 0.00169 0.00154 2.06664 R13 2.15332 0.00073 -0.00222 0.00292 0.00070 2.15402 R14 2.39849 -0.00482 -0.00756 0.00442 -0.00314 2.39535 A1 1.95393 0.00042 -0.00144 0.00623 0.00480 1.95873 A2 1.93980 -0.00010 -0.00047 -0.00171 -0.00219 1.93761 A3 1.93980 -0.00010 -0.00047 -0.00171 -0.00219 1.93761 A4 1.87490 0.00004 0.00081 0.00159 0.00241 1.87731 A5 1.87490 0.00004 0.00081 0.00159 0.00241 1.87731 A6 1.87692 -0.00031 0.00090 -0.00627 -0.00539 1.87154 A7 1.98896 0.00016 -0.00232 0.00731 0.00498 1.99394 A8 1.90475 0.00025 -0.00024 0.00404 0.00379 1.90855 A9 1.90475 0.00025 -0.00024 0.00404 0.00379 1.90855 A10 1.89574 0.00014 0.00029 0.00202 0.00230 1.89804 A11 1.89574 0.00014 0.00029 0.00202 0.00230 1.89804 A12 1.87029 -0.00103 0.00242 -0.02139 -0.01896 1.85133 A13 1.95072 0.00067 -0.00175 0.00757 0.00583 1.95655 A14 1.85922 0.00026 0.00170 0.00352 0.00529 1.86451 A15 1.85922 0.00026 0.00170 0.00352 0.00529 1.86451 A16 1.97897 -0.00031 -0.00250 -0.00096 -0.00350 1.97547 A17 1.97897 -0.00031 -0.00250 -0.00096 -0.00350 1.97547 A18 1.82640 -0.00058 0.00391 -0.01335 -0.00939 1.81702 A19 2.16477 -0.00132 -0.00108 -0.00454 -0.00563 2.15914 A20 2.05119 -0.00064 0.00069 -0.00508 -0.00438 2.04681 A21 2.06722 0.00196 0.00039 0.00962 0.01001 2.07723 A22 1.92440 0.00494 0.00411 0.02273 0.02685 1.95125 A23 2.31005 -0.00562 -0.00351 -0.02227 -0.02577 2.28428 A24 2.04874 0.00068 -0.00061 -0.00046 -0.00107 2.04766 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01930 0.00048 -0.00132 0.01055 0.00923 -1.01007 D3 1.01930 -0.00048 0.00132 -0.01055 -0.00923 1.01007 D4 -1.04488 0.00026 -0.00026 0.00510 0.00484 -1.04005 D5 1.07741 0.00074 -0.00158 0.01565 0.01407 1.09148 D6 3.11601 -0.00022 0.00106 -0.00545 -0.00440 3.11161 D7 1.04488 -0.00026 0.00026 -0.00510 -0.00484 1.04005 D8 -3.11601 0.00022 -0.00106 0.00545 0.00440 -3.11161 D9 -1.07741 -0.00074 0.00158 -0.01565 -0.01407 -1.09148 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.97120 0.00021 -0.00305 0.00601 0.00300 -0.96820 D12 0.97120 -0.00021 0.00305 -0.00601 -0.00300 0.96820 D13 1.01432 -0.00054 0.00161 -0.01159 -0.00999 1.00433 D14 -3.09848 -0.00032 -0.00144 -0.00558 -0.00699 -3.10547 D15 -1.15607 -0.00075 0.00466 -0.01761 -0.01299 -1.16906 D16 -1.01432 0.00054 -0.00161 0.01159 0.00999 -1.00433 D17 1.15607 0.00075 -0.00466 0.01761 0.01299 1.16906 D18 3.09848 0.00032 0.00144 0.00558 0.00699 3.10547 D19 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D21 1.03981 -0.00061 0.00076 -0.00948 -0.00868 1.03112 D22 -2.10179 -0.00061 0.00076 -0.00948 -0.00868 -2.11047 D23 -1.03981 0.00061 -0.00076 0.00948 0.00868 -1.03112 D24 2.10179 0.00061 -0.00076 0.00948 0.00868 2.11047 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005615 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.025803 0.001800 NO RMS Displacement 0.008656 0.001200 NO Predicted change in Energy=-2.543850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015661 0.007583 -0.012075 2 6 0 1.478613 0.358964 0.019335 3 6 0 2.291358 -0.430801 1.059065 4 6 0 3.753641 -0.047415 1.048591 5 6 0 4.701051 -0.609293 1.886577 6 1 0 4.243492 -1.390445 2.579193 7 8 0 5.945647 -0.394319 1.993741 8 1 0 4.065788 0.718529 0.333124 9 1 0 1.802851 -0.264878 2.042552 10 1 0 2.120252 -1.508061 0.850139 11 1 0 1.914437 0.186387 -0.975185 12 1 0 1.596062 1.433384 0.220887 13 1 0 -0.564412 0.590693 -0.766080 14 1 0 -0.165475 -1.055842 -0.242056 15 1 0 -0.485911 0.199225 0.961757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535354 0.000000 3 C 2.581057 1.537959 0.000000 4 C 3.916079 2.529874 1.511743 0.000000 5 C 5.121796 3.848145 2.554067 1.384021 0.000000 6 H 5.177792 4.154257 2.653777 2.094379 1.139858 7 O 6.302541 4.941670 3.772105 2.412165 1.267563 8 H 4.157263 2.630822 2.235297 1.093617 2.140067 9 H 2.757302 2.141895 1.110593 2.200189 2.922758 10 H 2.757302 2.141895 1.110593 2.200189 2.922758 11 H 2.164447 1.099453 2.158973 2.744632 4.072838 12 H 2.164447 1.099453 2.158973 2.744632 4.072838 13 H 1.099849 2.201028 3.539777 4.727134 6.016781 14 H 1.098275 2.184726 2.849495 4.247608 5.330438 15 H 1.098275 2.184726 2.849495 4.247608 5.330438 6 7 8 9 10 6 H 0.000000 7 O 2.057268 0.000000 8 H 3.086126 2.744075 0.000000 9 H 2.740732 4.145105 3.001686 0.000000 10 H 2.740732 4.145105 3.001686 1.751599 0.000000 11 H 4.532604 5.040079 2.573551 3.053331 2.499064 12 H 4.532604 5.040079 2.573551 2.499064 3.053331 13 H 6.183178 7.139168 4.760603 3.771518 3.771518 14 H 5.245036 6.540812 4.624156 3.117590 2.573313 15 H 5.245036 6.540812 4.624156 2.573313 3.117590 11 12 13 14 15 11 H 0.000000 12 H 1.756973 0.000000 13 H 2.520293 2.520293 0.000000 14 H 2.531135 3.084408 1.773366 0.000000 15 H 3.084408 2.531135 1.773366 1.768343 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887406 -2.407364 0.000000 2 6 0 -1.513833 -0.918151 0.000000 3 6 0 -0.000000 -0.646808 0.000000 4 6 0 0.312757 0.832229 -0.000000 5 6 0 1.598070 1.345535 -0.000000 6 1 0 2.383679 0.519644 -0.000000 7 8 0 2.013037 2.543249 -0.000000 8 1 0 -0.534573 1.523626 -0.000000 9 1 0 0.422780 -1.183137 0.875799 10 1 0 0.422780 -1.183137 -0.875799 11 1 0 -1.960270 -0.430552 -0.878486 12 1 0 -1.960270 -0.430552 0.878486 13 1 0 -2.976161 -2.563181 0.000000 14 1 0 -1.479895 -2.915678 -0.884172 15 1 0 -1.479895 -2.915678 0.884172 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7059115 1.1880631 1.1474585 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 215.6634916775 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 108 RedAO= T EigKep= 3.15D-03 NBF= 78 30 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 78 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513613/Gau-28217.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 0.001648 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=28559305. 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) = -271.151276084 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887499 0.000479107 -0.000263268 2 6 -0.001441524 -0.001505017 0.001185386 3 6 0.001360120 0.001370037 -0.001066327 4 6 -0.000020983 -0.000019059 0.000014285 5 6 0.001119905 0.000374286 -0.000092121 6 1 0.000063078 0.000146366 -0.000135807 7 8 -0.001107725 -0.000240956 -0.000043643 8 1 0.000029385 -0.000268150 0.000287388 9 1 -0.000788356 -0.000193859 0.000344505 10 1 -0.000701454 -0.000534237 0.000018028 11 1 0.000358323 0.000292872 -0.000328243 12 1 0.000329142 0.000407170 -0.000218613 13 1 0.000094810 -0.000082938 0.000111706 14 1 -0.000083591 -0.000142261 0.000065115 15 1 -0.000098629 -0.000083361 0.000121610 ------------------------------------------------------------------- Cartesian Forces: Max 0.001505017 RMS 0.000612451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001132450 RMS 0.000286667 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.57D-04 DEPred=-2.54D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.30D-02 DXNew= 1.0738D+00 1.8899D-01 Trust test= 1.01D+00 RLast= 6.30D-02 DXMaxT set to 6.38D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01483 0.03271 Eigenvalues --- 0.03293 0.03293 0.03891 0.04168 0.05037 Eigenvalues --- 0.05280 0.05426 0.08535 0.08875 0.12376 Eigenvalues --- 0.12749 0.14368 0.15988 0.16000 0.16112 Eigenvalues --- 0.16458 0.20667 0.21871 0.22231 0.23228 Eigenvalues --- 0.28503 0.28684 0.30090 0.32517 0.34768 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34913 0.35732 0.61735 0.75102 RFO step: Lambda=-3.30716015D-05 EMin= 2.36824155D-03 Quartic linear search produced a step of 0.01854. Iteration 1 RMS(Cart)= 0.00204240 RMS(Int)= 0.00000735 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90140 -0.00082 -0.00003 -0.00324 -0.00327 2.89813 R2 2.07841 -0.00017 -0.00001 -0.00046 -0.00047 2.07794 R3 2.07544 0.00014 -0.00001 0.00045 0.00045 2.07589 R4 2.07544 0.00014 -0.00001 0.00045 0.00045 2.07589 R5 2.90632 -0.00080 0.00009 -0.00266 -0.00257 2.90375 R6 2.07766 0.00039 0.00000 0.00126 0.00126 2.07893 R7 2.07766 0.00039 0.00000 0.00126 0.00126 2.07893 R8 2.85678 0.00008 -0.00014 -0.00075 -0.00089 2.85589 R9 2.09872 0.00062 0.00002 0.00220 0.00223 2.10094 R10 2.09872 0.00062 0.00002 0.00220 0.00223 2.10094 R11 2.61542 -0.00023 -0.00010 0.00020 0.00010 2.61552 R12 2.06664 -0.00037 0.00003 -0.00086 -0.00084 2.06580 R13 2.15402 -0.00021 0.00001 0.00074 0.00076 2.15478 R14 2.39535 -0.00113 -0.00006 -0.00221 -0.00227 2.39308 A1 1.95873 -0.00003 0.00009 0.00042 0.00051 1.95924 A2 1.93761 0.00008 -0.00004 0.00056 0.00052 1.93813 A3 1.93761 0.00008 -0.00004 0.00056 0.00052 1.93813 A4 1.87731 -0.00000 0.00004 0.00001 0.00005 1.87736 A5 1.87731 -0.00000 0.00004 0.00001 0.00005 1.87736 A6 1.87154 -0.00012 -0.00010 -0.00169 -0.00179 1.86974 A7 1.99394 0.00002 0.00009 0.00175 0.00184 1.99578 A8 1.90855 0.00012 0.00007 0.00184 0.00191 1.91045 A9 1.90855 0.00012 0.00007 0.00184 0.00191 1.91045 A10 1.89804 -0.00004 0.00004 -0.00019 -0.00015 1.89789 A11 1.89804 -0.00004 0.00004 -0.00019 -0.00015 1.89789 A12 1.85133 -0.00021 -0.00035 -0.00565 -0.00600 1.84533 A13 1.95655 0.00022 0.00011 0.00230 0.00241 1.95896 A14 1.86451 -0.00035 0.00010 -0.00361 -0.00352 1.86099 A15 1.86451 -0.00035 0.00010 -0.00361 -0.00352 1.86099 A16 1.97547 0.00030 -0.00006 0.00479 0.00473 1.98020 A17 1.97547 0.00030 -0.00006 0.00479 0.00473 1.98020 A18 1.81702 -0.00020 -0.00017 -0.00601 -0.00621 1.81081 A19 2.15914 0.00032 -0.00010 0.00139 0.00128 2.16043 A20 2.04681 -0.00001 -0.00008 -0.00019 -0.00027 2.04654 A21 2.07723 -0.00031 0.00019 -0.00120 -0.00101 2.07622 A22 1.95125 -0.00009 0.00050 -0.00147 -0.00097 1.95028 A23 2.28428 0.00013 -0.00048 0.00087 0.00039 2.28467 A24 2.04766 -0.00004 -0.00002 0.00060 0.00058 2.04824 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01007 0.00005 0.00017 0.00236 0.00253 -1.00754 D3 1.01007 -0.00005 -0.00017 -0.00236 -0.00253 1.00754 D4 -1.04005 0.00003 0.00009 0.00070 0.00079 -1.03926 D5 1.09148 0.00008 0.00026 0.00305 0.00332 1.09480 D6 3.11161 -0.00003 -0.00008 -0.00166 -0.00175 3.10987 D7 1.04005 -0.00003 -0.00009 -0.00070 -0.00079 1.03926 D8 -3.11161 0.00003 0.00008 0.00166 0.00175 -3.10987 D9 -1.09148 -0.00008 -0.00026 -0.00305 -0.00332 -1.09480 D10 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -0.96820 0.00027 0.00006 0.00499 0.00504 -0.96316 D12 0.96820 -0.00027 -0.00006 -0.00499 -0.00504 0.96316 D13 1.00433 -0.00014 -0.00019 -0.00345 -0.00363 1.00070 D14 -3.10547 0.00012 -0.00013 0.00155 0.00141 -3.10406 D15 -1.16906 -0.00041 -0.00024 -0.00844 -0.00867 -1.17773 D16 -1.00433 0.00014 0.00019 0.00345 0.00363 -1.00070 D17 1.16906 0.00041 0.00024 0.00844 0.00867 1.17773 D18 3.10547 -0.00012 0.00013 -0.00155 -0.00141 3.10406 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D21 1.03112 0.00008 -0.00016 -0.00049 -0.00065 1.03047 D22 -2.11047 0.00008 -0.00016 -0.00049 -0.00065 -2.11112 D23 -1.03112 -0.00008 0.00016 0.00049 0.00065 -1.03047 D24 2.11047 -0.00008 0.00016 0.00049 0.00065 2.11112 D25 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D26 -3.14159 0.00000 0.00000 0.00000 -0.00000 -3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001132 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.009334 0.001800 NO RMS Displacement 0.002046 0.001200 NO Predicted change in Energy=-1.661420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014539 0.007281 -0.011462 2 6 0 1.478097 0.358054 0.020147 3 6 0 2.292201 -0.429802 1.058248 4 6 0 3.754239 -0.047309 1.048640 5 6 0 4.702176 -0.608807 1.886370 6 1 0 4.243981 -1.390147 2.579013 7 8 0 5.945584 -0.393940 1.993330 8 1 0 4.066781 0.718283 0.333646 9 1 0 1.798346 -0.265984 2.040747 10 1 0 2.115313 -1.507467 0.849963 11 1 0 1.915613 0.188446 -0.974880 12 1 0 1.597766 1.433376 0.219209 13 1 0 -0.563449 0.590104 -0.765210 14 1 0 -0.165042 -1.056443 -0.240736 15 1 0 -0.485335 0.198066 0.962541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533624 0.000000 3 C 2.579994 1.536598 0.000000 4 C 3.915416 2.530403 1.511274 0.000000 5 C 5.121400 3.848674 2.554567 1.384072 0.000000 6 H 5.176713 4.153807 2.654135 2.094063 1.140258 7 O 6.301051 4.941396 3.771323 2.411346 1.266362 8 H 4.157138 2.632362 2.234341 1.093175 2.139123 9 H 2.751869 2.138880 1.111771 2.203999 2.928070 10 H 2.751869 2.138880 1.111771 2.203999 2.928070 11 H 2.164828 1.100120 2.158161 2.744223 4.072751 12 H 2.164828 1.100120 2.158161 2.744223 4.072751 13 H 1.099600 2.199669 3.538353 4.726392 6.016234 14 H 1.098512 2.183751 2.849225 4.247541 5.330551 15 H 1.098512 2.183751 2.849225 4.247541 5.330551 6 7 8 9 10 6 H 0.000000 7 O 2.056917 0.000000 8 H 3.085214 2.742534 0.000000 9 H 2.744923 4.149483 3.004792 0.000000 10 H 2.744923 4.149483 3.004792 1.749204 0.000000 11 H 4.532483 5.038861 2.573032 3.051928 2.499211 12 H 4.532483 5.038861 2.573032 2.499211 3.051928 13 H 6.181958 7.137605 4.760562 3.766212 3.766212 14 H 5.244218 6.539856 4.624705 3.112054 2.567696 15 H 5.244218 6.539856 4.624705 2.567696 3.112054 11 12 13 14 15 11 H 0.000000 12 H 1.754060 0.000000 13 H 2.520127 2.520127 0.000000 14 H 2.533346 3.085165 1.773392 0.000000 15 H 3.085165 2.533346 1.773392 1.767556 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883013 -2.409564 -0.000000 2 6 0 -1.511660 -0.921579 -0.000000 3 6 0 0.000000 -0.645866 -0.000000 4 6 0 0.311717 0.832910 0.000000 5 6 0 1.596091 1.348703 0.000000 6 1 0 2.382761 0.523271 0.000000 7 8 0 2.008835 2.545914 0.000000 8 1 0 -0.535898 1.523257 0.000000 9 1 0 0.422084 -1.187115 0.874602 10 1 0 0.422084 -1.187115 -0.874602 11 1 0 -1.960274 -0.431855 -0.877030 12 1 0 -1.960274 -0.431855 0.877030 13 1 0 -2.971253 -2.567220 -0.000000 14 1 0 -1.474356 -2.918154 -0.883778 15 1 0 -1.474356 -2.918154 0.883778 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7321168 1.1883293 1.1477310 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 215.7137453039 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 108 RedAO= T EigKep= 3.15D-03 NBF= 78 30 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 78 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513613/Gau-28217.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000779 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=28559305. 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) = -271.151292851 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000202138 0.000051780 -0.000000179 2 6 -0.000120832 -0.000079152 0.000050359 3 6 0.000203187 0.000217394 -0.000172565 4 6 -0.000293125 -0.000156399 0.000085033 5 6 -0.000259442 -0.000106750 0.000042236 6 1 0.000163186 0.000197973 -0.000162964 7 8 0.000106272 -0.000000161 0.000028456 8 1 0.000034818 -0.000042923 0.000054019 9 1 -0.000042408 0.000042112 0.000179076 10 1 0.000015390 -0.000184268 -0.000038060 11 1 0.000013429 -0.000036333 -0.000129707 12 1 -0.000028799 0.000129065 0.000028936 13 1 0.000036057 -0.000012687 0.000022825 14 1 -0.000009872 -0.000029658 -0.000012755 15 1 -0.000019999 0.000010007 0.000025291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293125 RMS 0.000116048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000299697 RMS 0.000077576 Search for a local minimum. Step number 6 out of a maximum of 76 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 2 3 4 5 6 DE= -1.68D-05 DEPred=-1.66D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.0738D+00 6.5880D-02 Trust test= 1.01D+00 RLast= 2.20D-02 DXMaxT set to 6.38D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01482 0.03248 Eigenvalues --- 0.03293 0.03293 0.03866 0.04340 0.05044 Eigenvalues --- 0.05272 0.05431 0.08594 0.09156 0.12398 Eigenvalues --- 0.12767 0.14346 0.15944 0.16000 0.16095 Eigenvalues --- 0.16463 0.20586 0.21889 0.22308 0.22786 Eigenvalues --- 0.27611 0.28506 0.30572 0.33148 0.34120 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34937 0.35169 0.61883 0.74978 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-1.45342839D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99587 0.00413 Iteration 1 RMS(Cart)= 0.00053485 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89813 -0.00021 0.00001 -0.00084 -0.00083 2.89730 R2 2.07794 -0.00004 0.00000 -0.00014 -0.00013 2.07781 R3 2.07589 0.00003 -0.00000 0.00011 0.00010 2.07599 R4 2.07589 0.00003 -0.00000 0.00011 0.00010 2.07599 R5 2.90375 -0.00001 0.00001 -0.00011 -0.00010 2.90365 R6 2.07893 0.00013 -0.00001 0.00042 0.00041 2.07934 R7 2.07893 0.00013 -0.00001 0.00042 0.00041 2.07934 R8 2.85589 -0.00027 0.00000 -0.00094 -0.00094 2.85496 R9 2.10094 0.00018 -0.00001 0.00060 0.00059 2.10154 R10 2.10094 0.00018 -0.00001 0.00060 0.00059 2.10154 R11 2.61552 -0.00009 -0.00000 -0.00019 -0.00019 2.61533 R12 2.06580 -0.00006 0.00000 -0.00020 -0.00020 2.06560 R13 2.15478 -0.00030 -0.00000 -0.00091 -0.00091 2.15386 R14 2.39308 0.00011 0.00001 0.00024 0.00025 2.39333 A1 1.95924 -0.00003 -0.00000 -0.00020 -0.00020 1.95904 A2 1.93813 0.00001 -0.00000 0.00010 0.00010 1.93822 A3 1.93813 0.00001 -0.00000 0.00010 0.00010 1.93822 A4 1.87736 0.00001 -0.00000 0.00001 0.00001 1.87737 A5 1.87736 0.00001 -0.00000 0.00001 0.00001 1.87737 A6 1.86974 -0.00000 0.00001 -0.00001 -0.00001 1.86974 A7 1.99578 -0.00007 -0.00001 -0.00027 -0.00028 1.99549 A8 1.91045 -0.00001 -0.00001 -0.00013 -0.00014 1.91032 A9 1.91045 -0.00001 -0.00001 -0.00013 -0.00014 1.91032 A10 1.89789 0.00004 0.00000 0.00029 0.00029 1.89818 A11 1.89789 0.00004 0.00000 0.00029 0.00029 1.89818 A12 1.84533 0.00000 0.00002 -0.00003 -0.00000 1.84532 A13 1.95896 -0.00003 -0.00001 -0.00002 -0.00003 1.95893 A14 1.86099 0.00003 0.00001 0.00018 0.00020 1.86118 A15 1.86099 0.00003 0.00001 0.00018 0.00020 1.86118 A16 1.98020 -0.00002 -0.00002 -0.00015 -0.00017 1.98002 A17 1.98020 -0.00002 -0.00002 -0.00015 -0.00017 1.98002 A18 1.81081 0.00001 0.00003 0.00000 0.00003 1.81083 A19 2.16043 0.00015 -0.00001 0.00074 0.00074 2.16116 A20 2.04654 -0.00002 0.00000 -0.00003 -0.00003 2.04651 A21 2.07622 -0.00013 0.00000 -0.00071 -0.00071 2.07551 A22 1.95028 0.00005 0.00000 0.00051 0.00051 1.95079 A23 2.28467 0.00001 -0.00000 -0.00012 -0.00012 2.28455 A24 2.04824 -0.00006 -0.00000 -0.00039 -0.00040 2.04784 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.00754 0.00000 -0.00001 0.00009 0.00008 -1.00746 D3 1.00754 -0.00000 0.00001 -0.00009 -0.00008 1.00746 D4 -1.03926 -0.00001 -0.00000 -0.00006 -0.00006 -1.03932 D5 1.09480 -0.00001 -0.00001 0.00003 0.00002 1.09482 D6 3.10987 -0.00001 0.00001 -0.00015 -0.00014 3.10973 D7 1.03926 0.00001 0.00000 0.00006 0.00006 1.03932 D8 -3.10987 0.00001 -0.00001 0.00015 0.00014 -3.10973 D9 -1.09480 0.00001 0.00001 -0.00003 -0.00002 -1.09482 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.96316 -0.00002 -0.00002 -0.00008 -0.00010 -0.96326 D12 0.96316 0.00002 0.00002 0.00008 0.00010 0.96326 D13 1.00070 0.00002 0.00001 0.00014 0.00015 1.00085 D14 -3.10406 0.00000 -0.00001 0.00006 0.00005 -3.10401 D15 -1.17773 0.00004 0.00004 0.00021 0.00025 -1.17748 D16 -1.00070 -0.00002 -0.00001 -0.00014 -0.00015 -1.00085 D17 1.17773 -0.00004 -0.00004 -0.00021 -0.00025 1.17748 D18 3.10406 -0.00000 0.00001 -0.00006 -0.00005 3.10401 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 1.03047 -0.00001 0.00000 -0.00011 -0.00011 1.03036 D22 -2.11112 -0.00001 0.00000 -0.00011 -0.00011 -2.11123 D23 -1.03047 0.00001 -0.00000 0.00011 0.00011 -1.03036 D24 2.11112 0.00001 -0.00000 0.00011 0.00011 2.11123 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001807 0.001800 NO RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-7.267249D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014064 0.007398 -0.011457 2 6 0 1.478140 0.358102 0.020108 3 6 0 2.291896 -0.429911 1.058280 4 6 0 3.753514 -0.047765 1.048922 5 6 0 4.701886 -0.608812 1.886298 6 1 0 4.244937 -1.390013 2.579128 7 8 0 5.945381 -0.393375 1.992687 8 1 0 4.066226 0.717738 0.334066 9 1 0 1.797965 -0.266048 2.041090 10 1 0 2.115025 -1.507896 0.849957 11 1 0 1.915573 0.188498 -0.975196 12 1 0 1.597663 1.433671 0.219127 13 1 0 -0.562777 0.590272 -0.765206 14 1 0 -0.164662 -1.056358 -0.240787 15 1 0 -0.484971 0.198211 0.962549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533186 0.000000 3 C 2.579346 1.536543 0.000000 4 C 3.914344 2.529924 1.510777 0.000000 5 C 5.120681 3.848393 2.554539 1.383973 0.000000 6 H 5.177159 4.154474 2.655022 2.093956 1.139776 7 O 6.300174 4.940853 3.771260 2.411311 1.266495 8 H 4.156048 2.631748 2.233793 1.093070 2.138509 9 H 2.751576 2.139210 1.112085 2.203682 2.928174 10 H 2.751576 2.139210 1.112085 2.203682 2.928174 11 H 2.164506 1.100338 2.158489 2.744249 4.072763 12 H 2.164506 1.100338 2.158489 2.744249 4.072763 13 H 1.099529 2.199082 3.537659 4.725306 6.015393 14 H 1.098567 2.183475 2.848630 4.246494 5.329923 15 H 1.098567 2.183475 2.848630 4.246494 5.329923 6 7 8 9 10 6 H 0.000000 7 O 2.056382 0.000000 8 H 3.084615 2.741681 0.000000 9 H 2.745989 4.149652 3.004459 0.000000 10 H 2.745989 4.149652 3.004459 1.749717 0.000000 11 H 4.533305 5.038478 2.572854 3.052610 2.499743 12 H 4.533305 5.038478 2.572854 2.499743 3.052610 13 H 6.182250 7.136501 4.759446 3.765857 3.765857 14 H 5.244789 6.539157 4.623666 3.111825 2.567213 15 H 5.244789 6.539157 4.623666 2.567213 3.111825 11 12 13 14 15 11 H 0.000000 12 H 1.754403 0.000000 13 H 2.519472 2.519472 0.000000 14 H 2.533061 3.085054 1.773387 0.000000 15 H 3.085054 2.533061 1.773387 1.767642 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883133 -2.408735 0.000000 2 6 0 -1.511715 -0.921217 0.000000 3 6 0 0.000000 -0.646112 0.000000 4 6 0 0.312160 0.832064 -0.000000 5 6 0 1.596251 1.348293 -0.000000 6 1 0 2.383317 0.523905 -0.000000 7 8 0 2.008456 2.545831 -0.000000 8 1 0 -0.535140 1.522633 -0.000000 9 1 0 0.422173 -1.187524 0.874859 10 1 0 0.422173 -1.187524 -0.874859 11 1 0 -1.960489 -0.431459 -0.877202 12 1 0 -1.960489 -0.431459 0.877202 13 1 0 -2.971353 -2.566033 0.000000 14 1 0 -1.474607 -2.917475 -0.883821 15 1 0 -1.474607 -2.917475 0.883821 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7308542 1.1886154 1.1480027 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 215.7305036207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 108 RedAO= T EigKep= 3.15D-03 NBF= 78 30 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 78 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513613/Gau-28217.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000052 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=28559305. 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) = -271.151293651 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004607 -0.000012283 0.000011580 2 6 0.000027608 0.000023551 -0.000017205 3 6 0.000047049 0.000036888 -0.000025935 4 6 -0.000076992 -0.000059499 0.000041539 5 6 -0.000026542 -0.000040140 0.000034784 6 1 0.000036214 0.000061311 -0.000054282 7 8 0.000022242 0.000007567 -0.000001969 8 1 0.000042277 0.000015723 -0.000005139 9 1 -0.000016763 0.000007247 0.000012944 10 1 -0.000010605 -0.000016874 -0.000010192 11 1 -0.000002402 -0.000018675 0.000008781 12 1 -0.000004881 -0.000008963 0.000018096 13 1 -0.000014914 0.000001088 -0.000005105 14 1 -0.000008838 0.000001513 -0.000003964 15 1 -0.000008846 0.000001546 -0.000003932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076992 RMS 0.000027417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089012 RMS 0.000018509 Search for a local minimum. Step number 7 out of a maximum of 76 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 2 3 4 5 6 7 DE= -8.00D-07 DEPred=-7.27D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.43D-03 DXMaxT set to 6.38D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01482 0.03250 Eigenvalues --- 0.03293 0.03293 0.03866 0.04382 0.05027 Eigenvalues --- 0.05273 0.05427 0.08603 0.09238 0.12396 Eigenvalues --- 0.12767 0.13713 0.15422 0.16000 0.16073 Eigenvalues --- 0.16450 0.19449 0.21600 0.22036 0.22558 Eigenvalues --- 0.28395 0.30221 0.31031 0.31622 0.33449 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34851 Eigenvalues --- 0.35064 0.36190 0.62117 0.74900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.15427893D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17617 -0.17639 0.00022 Iteration 1 RMS(Cart)= 0.00022046 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 0.00004 -0.00015 0.00022 0.00008 2.89738 R2 2.07781 0.00001 -0.00002 0.00005 0.00002 2.07783 R3 2.07599 0.00000 0.00002 -0.00001 0.00001 2.07600 R4 2.07599 0.00000 0.00002 -0.00001 0.00001 2.07600 R5 2.90365 -0.00000 -0.00002 0.00000 -0.00002 2.90363 R6 2.07934 -0.00001 0.00007 -0.00006 0.00001 2.07935 R7 2.07934 -0.00001 0.00007 -0.00006 0.00001 2.07935 R8 2.85496 -0.00001 -0.00016 0.00006 -0.00010 2.85485 R9 2.10154 0.00002 0.00010 -0.00000 0.00010 2.10164 R10 2.10154 0.00002 0.00010 -0.00000 0.00010 2.10164 R11 2.61533 -0.00000 -0.00003 -0.00002 -0.00005 2.61528 R12 2.06560 0.00003 -0.00003 0.00011 0.00007 2.06567 R13 2.15386 -0.00009 -0.00016 -0.00020 -0.00036 2.15351 R14 2.39333 0.00002 0.00005 0.00002 0.00006 2.39339 A1 1.95904 0.00001 -0.00004 0.00007 0.00003 1.95907 A2 1.93822 0.00001 0.00002 0.00005 0.00007 1.93829 A3 1.93822 0.00001 0.00002 0.00005 0.00007 1.93829 A4 1.87737 -0.00001 0.00000 -0.00008 -0.00008 1.87729 A5 1.87737 -0.00001 0.00000 -0.00008 -0.00008 1.87729 A6 1.86974 -0.00001 -0.00000 -0.00002 -0.00002 1.86972 A7 1.99549 0.00002 -0.00005 0.00006 0.00001 1.99551 A8 1.91032 -0.00000 -0.00002 0.00001 -0.00002 1.91030 A9 1.91032 -0.00000 -0.00002 0.00001 -0.00002 1.91030 A10 1.89818 -0.00001 0.00005 -0.00012 -0.00007 1.89811 A11 1.89818 -0.00001 0.00005 -0.00012 -0.00007 1.89811 A12 1.84532 0.00001 0.00000 0.00017 0.00018 1.84550 A13 1.95893 0.00002 -0.00001 0.00008 0.00007 1.95900 A14 1.86118 -0.00001 0.00004 -0.00013 -0.00009 1.86109 A15 1.86118 -0.00001 0.00004 -0.00013 -0.00009 1.86109 A16 1.98002 0.00000 -0.00003 0.00008 0.00005 1.98007 A17 1.98002 0.00000 -0.00003 0.00008 0.00005 1.98007 A18 1.81083 0.00000 0.00001 -0.00001 -0.00000 1.81083 A19 2.16116 0.00006 0.00013 0.00022 0.00035 2.16151 A20 2.04651 0.00001 -0.00000 0.00011 0.00011 2.04662 A21 2.07551 -0.00007 -0.00012 -0.00033 -0.00046 2.07505 A22 1.95079 0.00000 0.00009 0.00001 0.00010 1.95090 A23 2.28455 -0.00001 -0.00002 -0.00008 -0.00010 2.28445 A24 2.04784 0.00000 -0.00007 0.00007 -0.00000 2.04784 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.00746 -0.00001 0.00001 -0.00011 -0.00010 -1.00755 D3 1.00746 0.00001 -0.00001 0.00011 0.00010 1.00755 D4 -1.03932 -0.00000 -0.00001 -0.00003 -0.00004 -1.03935 D5 1.09482 -0.00001 0.00000 -0.00013 -0.00013 1.09469 D6 3.10973 0.00000 -0.00002 0.00008 0.00006 3.10979 D7 1.03932 0.00000 0.00001 0.00003 0.00004 1.03935 D8 -3.10973 -0.00000 0.00002 -0.00008 -0.00006 -3.10979 D9 -1.09482 0.00001 -0.00000 0.00013 0.00013 -1.09469 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.96326 0.00000 -0.00002 0.00006 0.00004 -0.96322 D12 0.96326 -0.00000 0.00002 -0.00006 -0.00004 0.96322 D13 1.00085 0.00000 0.00003 0.00004 0.00007 1.00091 D14 -3.10401 0.00001 0.00001 0.00010 0.00011 -3.10390 D15 -1.17748 -0.00000 0.00005 -0.00002 0.00002 -1.17746 D16 -1.00085 -0.00000 -0.00003 -0.00004 -0.00007 -1.00091 D17 1.17748 0.00000 -0.00005 0.00002 -0.00002 1.17746 D18 3.10401 -0.00001 -0.00001 -0.00010 -0.00011 3.10390 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 1.03036 0.00000 -0.00002 0.00005 0.00003 1.03039 D22 -2.11123 0.00000 -0.00002 0.00005 0.00003 -2.11120 D23 -1.03036 -0.00000 0.00002 -0.00005 -0.00003 -1.03039 D24 2.11123 -0.00000 0.00002 -0.00005 -0.00003 2.11120 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-5.771380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0995 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5365 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1003 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1121 -DE/DX = 0.0 ! ! R10 R(3,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(4,5) 1.384 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0931 -DE/DX = 0.0 ! ! R13 R(5,6) 1.1398 -DE/DX = -0.0001 ! ! R14 R(5,7) 1.2665 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.2445 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.0519 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.0519 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.5656 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.5656 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.1281 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3334 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.4532 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.4532 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.7579 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.7579 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.7292 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2384 -DE/DX = 0.0 ! ! A14 A(2,3,9) 106.638 -DE/DX = 0.0 ! ! A15 A(2,3,10) 106.638 -DE/DX = 0.0 ! ! A16 A(4,3,9) 113.4469 -DE/DX = 0.0 ! ! A17 A(4,3,10) 113.4469 -DE/DX = 0.0 ! ! A18 A(9,3,10) 103.7532 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.8256 -DE/DX = 0.0001 ! ! A20 A(3,4,8) 117.2564 -DE/DX = 0.0 ! ! A21 A(5,4,8) 118.9181 -DE/DX = -0.0001 ! ! A22 A(4,5,6) 111.7722 -DE/DX = 0.0 ! ! A23 A(4,5,7) 130.8951 -DE/DX = 0.0 ! ! A24 A(6,5,7) 117.3328 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -57.723 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 57.723 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.5486 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 62.7284 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 178.1744 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 59.5486 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.1744 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -62.7284 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -55.1909 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 55.1909 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 57.3444 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -177.8464 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -67.4647 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -57.3444 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 67.4647 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) 177.8464 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) 59.0355 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -120.9645 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -59.0355 -DE/DX = 0.0 ! ! D24 D(10,3,4,8) 120.9645 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) 180.0 -DE/DX = 0.0 ! ! D28 D(8,4,5,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014064 0.007398 -0.011457 2 6 0 1.478140 0.358102 0.020108 3 6 0 2.291896 -0.429911 1.058280 4 6 0 3.753514 -0.047765 1.048922 5 6 0 4.701886 -0.608812 1.886298 6 1 0 4.244937 -1.390013 2.579128 7 8 0 5.945381 -0.393375 1.992687 8 1 0 4.066226 0.717738 0.334066 9 1 0 1.797965 -0.266048 2.041090 10 1 0 2.115025 -1.507896 0.849957 11 1 0 1.915573 0.188498 -0.975196 12 1 0 1.597663 1.433671 0.219127 13 1 0 -0.562777 0.590272 -0.765206 14 1 0 -0.164662 -1.056358 -0.240787 15 1 0 -0.484971 0.198211 0.962549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533186 0.000000 3 C 2.579346 1.536543 0.000000 4 C 3.914344 2.529924 1.510777 0.000000 5 C 5.120681 3.848393 2.554539 1.383973 0.000000 6 H 5.177159 4.154474 2.655022 2.093956 1.139776 7 O 6.300174 4.940853 3.771260 2.411311 1.266495 8 H 4.156048 2.631748 2.233793 1.093070 2.138509 9 H 2.751576 2.139210 1.112085 2.203682 2.928174 10 H 2.751576 2.139210 1.112085 2.203682 2.928174 11 H 2.164506 1.100338 2.158489 2.744249 4.072763 12 H 2.164506 1.100338 2.158489 2.744249 4.072763 13 H 1.099529 2.199082 3.537659 4.725306 6.015393 14 H 1.098567 2.183475 2.848630 4.246494 5.329923 15 H 1.098567 2.183475 2.848630 4.246494 5.329923 6 7 8 9 10 6 H 0.000000 7 O 2.056382 0.000000 8 H 3.084615 2.741681 0.000000 9 H 2.745989 4.149652 3.004459 0.000000 10 H 2.745989 4.149652 3.004459 1.749717 0.000000 11 H 4.533305 5.038478 2.572854 3.052610 2.499743 12 H 4.533305 5.038478 2.572854 2.499743 3.052610 13 H 6.182250 7.136501 4.759446 3.765857 3.765857 14 H 5.244789 6.539157 4.623666 3.111825 2.567213 15 H 5.244789 6.539157 4.623666 2.567213 3.111825 11 12 13 14 15 11 H 0.000000 12 H 1.754403 0.000000 13 H 2.519472 2.519472 0.000000 14 H 2.533061 3.085054 1.773387 0.000000 15 H 3.085054 2.533061 1.773387 1.767642 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883133 -2.408735 0.000000 2 6 0 -1.511715 -0.921217 0.000000 3 6 0 -0.000000 -0.646112 0.000000 4 6 0 0.312160 0.832064 -0.000000 5 6 0 1.596251 1.348293 -0.000000 6 1 0 2.383317 0.523905 -0.000000 7 8 0 2.008456 2.545831 -0.000000 8 1 0 -0.535140 1.522633 0.000000 9 1 0 0.422173 -1.187524 0.874859 10 1 0 0.422173 -1.187524 -0.874859 11 1 0 -1.960489 -0.431459 -0.877202 12 1 0 -1.960489 -0.431459 0.877202 13 1 0 -2.971353 -2.566033 0.000000 14 1 0 -1.474607 -2.917475 -0.883821 15 1 0 -1.474607 -2.917475 0.883821 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7308542 1.1886154 1.1480027 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.84288 -10.05515 -10.03717 -10.01056 -9.99663 Alpha occ. eigenvalues -- -9.92481 -0.72962 -0.63892 -0.55238 -0.47140 Alpha occ. eigenvalues -- -0.41454 -0.31862 -0.31687 -0.28675 -0.24420 Alpha occ. eigenvalues -- -0.23837 -0.19372 -0.19166 -0.17975 -0.15354 Alpha occ. eigenvalues -- -0.13100 -0.10568 0.01623 0.05256 Alpha virt. eigenvalues -- 0.22045 0.26866 0.26982 0.28046 0.28383 Alpha virt. eigenvalues -- 0.30368 0.31730 0.34773 0.35059 0.37634 Alpha virt. eigenvalues -- 0.38106 0.42835 0.46430 0.52343 0.57963 Alpha virt. eigenvalues -- 0.67968 0.69557 0.71026 0.72358 0.75762 Alpha virt. eigenvalues -- 0.79527 0.79754 0.85645 0.87126 0.89646 Alpha virt. eigenvalues -- 0.89811 0.92414 0.95758 0.98237 1.00252 Alpha virt. eigenvalues -- 1.00604 1.04732 1.05342 1.07487 1.08579 Alpha virt. eigenvalues -- 1.09582 1.10025 1.10628 1.11673 1.18757 Alpha virt. eigenvalues -- 1.24845 1.28239 1.32964 1.37697 1.42510 Alpha virt. eigenvalues -- 1.55654 1.56321 1.66437 1.68023 1.81455 Alpha virt. eigenvalues -- 1.83521 1.88079 1.89406 2.01142 2.03813 Alpha virt. eigenvalues -- 2.06935 2.10255 2.10401 2.11469 2.13614 Alpha virt. eigenvalues -- 2.16491 2.24557 2.25877 2.28773 2.35323 Alpha virt. eigenvalues -- 2.42231 2.44726 2.46216 2.48508 2.64476 Alpha virt. eigenvalues -- 2.66817 2.76638 2.80266 2.84463 2.88129 Alpha virt. eigenvalues -- 3.10882 3.15026 3.27746 4.11313 4.28056 Alpha virt. eigenvalues -- 4.35266 4.48578 4.56660 4.72918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125179 0.346438 -0.043371 0.003127 -0.000070 0.000023 2 C 0.346438 4.996757 0.385080 -0.038046 0.000974 0.000302 3 C -0.043371 0.385080 5.020196 0.330083 0.014016 -0.001957 4 C 0.003127 -0.038046 0.330083 5.461383 0.496726 -0.170081 5 C -0.000070 0.000974 0.014016 0.496726 4.541403 0.280227 6 H 0.000023 0.000302 -0.001957 -0.170081 0.280227 1.028219 7 O 0.000000 -0.000031 0.003740 -0.078214 0.530204 -0.082800 8 H 0.000460 -0.004345 -0.090212 0.327659 -0.030243 0.012186 9 H -0.005180 -0.042658 0.342743 -0.048262 -0.006283 0.003968 10 H -0.005180 -0.042658 0.342743 -0.048262 -0.006283 0.003968 11 H -0.042983 0.362934 -0.037450 0.003562 0.000146 0.000002 12 H -0.042983 0.362934 -0.037450 0.003562 0.000146 0.000002 13 H 0.357119 -0.026506 0.004066 -0.000090 0.000000 -0.000000 14 H 0.369588 -0.033312 -0.003046 0.000020 -0.000001 -0.000001 15 H 0.369588 -0.033312 -0.003046 0.000020 -0.000001 -0.000001 7 8 9 10 11 12 1 C 0.000000 0.000460 -0.005180 -0.005180 -0.042983 -0.042983 2 C -0.000031 -0.004345 -0.042658 -0.042658 0.362934 0.362934 3 C 0.003740 -0.090212 0.342743 0.342743 -0.037450 -0.037450 4 C -0.078214 0.327659 -0.048262 -0.048262 0.003562 0.003562 5 C 0.530204 -0.030243 -0.006283 -0.006283 0.000146 0.000146 6 H -0.082800 0.012186 0.003968 0.003968 0.000002 0.000002 7 O 8.286973 -0.001000 0.000071 0.000071 -0.000005 -0.000005 8 H -0.001000 0.764108 0.004679 0.004679 0.002813 0.002813 9 H 0.000071 0.004679 0.756572 -0.076317 0.008872 -0.011386 10 H 0.000071 0.004679 -0.076317 0.756572 -0.011386 0.008872 11 H -0.000005 0.002813 0.008872 -0.011386 0.658160 -0.049092 12 H -0.000005 0.002813 -0.011386 0.008872 -0.049092 0.658160 13 H -0.000000 0.000002 -0.000050 -0.000050 -0.002501 -0.002501 14 H -0.000000 0.000008 -0.000890 0.007111 -0.005363 0.006059 15 H -0.000000 0.000008 0.007111 -0.000890 0.006059 -0.005363 13 14 15 1 C 0.357119 0.369588 0.369588 2 C -0.026506 -0.033312 -0.033312 3 C 0.004066 -0.003046 -0.003046 4 C -0.000090 0.000020 0.000020 5 C 0.000000 -0.000001 -0.000001 6 H -0.000000 -0.000001 -0.000001 7 O -0.000000 -0.000000 -0.000000 8 H 0.000002 0.000008 0.000008 9 H -0.000050 -0.000890 0.007111 10 H -0.000050 0.007111 -0.000890 11 H -0.002501 -0.005363 0.006059 12 H -0.002501 0.006059 -0.005363 13 H 0.643980 -0.036386 -0.036386 14 H -0.036386 0.613401 -0.035930 15 H -0.036386 -0.035930 0.613401 Mulliken charges: 1 1 C -0.431758 2 C -0.234550 3 C -0.226136 4 C -0.243188 5 C 0.179038 6 H -0.074055 7 O -0.659006 8 H 0.006384 9 H 0.067008 10 H 0.067008 11 H 0.106231 12 H 0.106231 13 H 0.099305 14 H 0.118743 15 H 0.118743 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094965 2 C -0.022088 3 C -0.092119 4 C -0.236803 5 C 0.104983 7 O -0.659006 Electronic spatial extent (au): = 1024.9930 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5477 Y= -7.0041 Z= -0.0000 Tot= 8.9350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3558 YY= -63.3542 ZZ= -41.5302 XY= -16.7086 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9424 YY= -9.9408 ZZ= 11.8832 XY= -16.7086 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0136 YYY= -36.7574 ZZZ= -0.0000 XYY= -32.4970 XXY= -23.7299 XXZ= -0.0000 XZZ= 0.6885 YZZ= 0.7274 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -665.8537 YYYY= -881.5834 ZZZZ= -64.5249 XXXY= -339.1146 XXXZ= 0.0000 YYYX= -386.1328 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -313.4451 XXZZ= -109.9534 YYZZ= -130.9765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -88.7180 N-N= 2.157305036207D+02 E-N=-1.071624486355D+03 KE= 2.686642077363D+02 Symmetry A' KE= 2.567380334085D+02 Symmetry A" KE= 1.192617432784D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C5H9O1(1-)\BESSELMAN\06-Aug -2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H9O(-1) penty ne primary enolate\\-1,1\C,-0.0140636572,0.0073984145,-0.0114569335\C, 1.4781398346,0.3581021055,0.020107646\C,2.2918961857,-0.4299107387,1.0 582801658\C,3.7535135874,-0.0477649599,1.0489224378\C,4.7018859355,-0. 6088119508,1.8862981949\H,4.2449372325,-1.3900125353,2.5791275506\O,5. 9453805897,-0.3933752668,1.9926868023\H,4.0662263339,0.7177375995,0.33 40662314\H,1.7979647935,-0.2660484851,2.0410899299\H,2.1150248319,-1.5 078959496,0.8499570988\H,1.9155725413,0.1884975134,-0.9751963589\H,1.5 976632976,1.4336711096,0.2191267711\H,-0.5627774411,0.5902715721,-0.76 52055859\H,-0.1646624002,-1.0563579952,-0.2407866084\H,-0.4849705264,0 .1982114435,0.9625486562\\Version=ES64L-G16RevC.01\State=1-A'\HF=-271. 1512937\RMSD=2.344e-09\RMSF=2.742e-05\Dipole=-3.3212901,0.2336748,-1.1 276969\Quadrupole=-14.4587542,8.4888761,5.9698781,1.5106617,-7.7753622 ,0.7628401\PG=CS [SG(C5H3O1),X(H6)]\\@ The archive entry for this job was punched. I LOVE MANKIND - IT'S PEOPLE I CAN'T STAND. -- LINUS OF PEANUTS Job cpu time: 0 days 0 hours 6 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 07:56:23 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-13362/513613/Gau-28217.chk" --------------------------------- C5H9O(-1) pentyne primary enolate --------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0140636572,0.0073984145,-0.0114569335 C,0,1.4781398346,0.3581021055,0.020107646 C,0,2.2918961857,-0.4299107387,1.0582801658 C,0,3.7535135874,-0.0477649599,1.0489224378 C,0,4.7018859355,-0.6088119508,1.8862981949 H,0,4.2449372325,-1.3900125353,2.5791275506 O,0,5.9453805897,-0.3933752668,1.9926868023 H,0,4.0662263339,0.7177375995,0.3340662314 H,0,1.7979647935,-0.2660484851,2.0410899299 H,0,2.1150248319,-1.5078959496,0.8499570988 H,0,1.9155725413,0.1884975134,-0.9751963589 H,0,1.5976632976,1.4336711096,0.2191267711 H,0,-0.5627774411,0.5902715721,-0.7652055859 H,0,-0.1646624002,-1.0563579952,-0.2407866084 H,0,-0.4849705264,0.1982114435,0.9625486562 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0995 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0986 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5365 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.1003 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5108 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1121 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.1121 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.384 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.1398 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.2665 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.2445 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.0519 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.0519 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.5656 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.5656 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.1281 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.3334 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 109.4532 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.4532 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 108.7579 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 108.7579 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 105.7292 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.2384 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 106.638 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 106.638 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 113.4469 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 113.4469 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 103.7532 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 123.8256 calculate D2E/DX2 analytically ! ! A20 A(3,4,8) 117.2564 calculate D2E/DX2 analytically ! ! A21 A(5,4,8) 118.9181 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.7722 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 130.8951 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 117.3328 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -57.723 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 57.723 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -59.5486 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 62.7284 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 178.1744 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 59.5486 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -178.1744 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -62.7284 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -55.1909 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 55.1909 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 57.3444 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,9) -177.8464 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -67.4647 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,4) -57.3444 calculate D2E/DX2 analytically ! ! D17 D(12,2,3,9) 67.4647 calculate D2E/DX2 analytically ! ! D18 D(12,2,3,10) 177.8464 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) 59.0355 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,8) -120.9645 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,5) -59.0355 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,8) 120.9645 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,7) 0.0 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 -0.014064 0.007398 -0.011457 2 6 0 1.478140 0.358102 0.020108 3 6 0 2.291896 -0.429911 1.058280 4 6 0 3.753514 -0.047765 1.048922 5 6 0 4.701886 -0.608812 1.886298 6 1 0 4.244937 -1.390013 2.579128 7 8 0 5.945381 -0.393375 1.992687 8 1 0 4.066226 0.717738 0.334066 9 1 0 1.797965 -0.266048 2.041090 10 1 0 2.115025 -1.507896 0.849957 11 1 0 1.915573 0.188498 -0.975196 12 1 0 1.597663 1.433671 0.219127 13 1 0 -0.562777 0.590272 -0.765206 14 1 0 -0.164662 -1.056358 -0.240787 15 1 0 -0.484971 0.198211 0.962549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533186 0.000000 3 C 2.579346 1.536543 0.000000 4 C 3.914344 2.529924 1.510777 0.000000 5 C 5.120681 3.848393 2.554539 1.383973 0.000000 6 H 5.177159 4.154474 2.655022 2.093956 1.139776 7 O 6.300174 4.940853 3.771260 2.411311 1.266495 8 H 4.156048 2.631748 2.233793 1.093070 2.138509 9 H 2.751576 2.139210 1.112085 2.203682 2.928174 10 H 2.751576 2.139210 1.112085 2.203682 2.928174 11 H 2.164506 1.100338 2.158489 2.744249 4.072763 12 H 2.164506 1.100338 2.158489 2.744249 4.072763 13 H 1.099529 2.199082 3.537659 4.725306 6.015393 14 H 1.098567 2.183475 2.848630 4.246494 5.329923 15 H 1.098567 2.183475 2.848630 4.246494 5.329923 6 7 8 9 10 6 H 0.000000 7 O 2.056382 0.000000 8 H 3.084615 2.741681 0.000000 9 H 2.745989 4.149652 3.004459 0.000000 10 H 2.745989 4.149652 3.004459 1.749717 0.000000 11 H 4.533305 5.038478 2.572854 3.052610 2.499743 12 H 4.533305 5.038478 2.572854 2.499743 3.052610 13 H 6.182250 7.136501 4.759446 3.765857 3.765857 14 H 5.244789 6.539157 4.623666 3.111825 2.567213 15 H 5.244789 6.539157 4.623666 2.567213 3.111825 11 12 13 14 15 11 H 0.000000 12 H 1.754403 0.000000 13 H 2.519472 2.519472 0.000000 14 H 2.533061 3.085054 1.773387 0.000000 15 H 3.085054 2.533061 1.773387 1.767642 0.000000 Stoichiometry C5H9O(1-) Framework group CS[SG(C5H3O),X(H6)] Deg. of freedom 24 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.883133 -2.408735 0.000000 2 6 0 -1.511715 -0.921217 -0.000000 3 6 0 0.000000 -0.646112 0.000000 4 6 0 0.312160 0.832064 -0.000000 5 6 0 1.596251 1.348293 0.000000 6 1 0 2.383317 0.523905 0.000000 7 8 0 2.008456 2.545831 -0.000000 8 1 0 -0.535140 1.522633 -0.000000 9 1 0 0.422173 -1.187524 0.874859 10 1 0 0.422173 -1.187524 -0.874859 11 1 0 -1.960489 -0.431459 -0.877202 12 1 0 -1.960489 -0.431459 0.877202 13 1 0 -2.971353 -2.566033 -0.000000 14 1 0 -1.474607 -2.917475 -0.883821 15 1 0 -1.474607 -2.917475 0.883821 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7308542 1.1886154 1.1480027 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 108 basis functions, 204 primitive gaussians, 108 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 215.7305036207 Hartrees. NAtoms= 15 NActive= 15 NUniq= 12 SFac= 1.56D+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= 108 RedAO= T EigKep= 3.15D-03 NBF= 78 30 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 78 30 Initial guess from the checkpoint file: "/scratch/webmo-13362/513613/Gau-28217.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=28559305. 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) = -271.151293651 A.U. after 1 cycles NFock= 1 Conv=0.81D-09 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 108 NOA= 24 NOB= 24 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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 symmetry-blocked form, NReq=28532815. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 5.17D-15 2.56D-09 XBig12= 6.28D+01 4.94D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.17D-15 2.56D-09 XBig12= 1.19D+01 1.11D+00. 39 vectors produced by pass 2 Test12= 5.17D-15 2.56D-09 XBig12= 5.21D-02 3.88D-02. 39 vectors produced by pass 3 Test12= 5.17D-15 2.56D-09 XBig12= 1.69D-04 2.45D-03. 39 vectors produced by pass 4 Test12= 5.17D-15 2.56D-09 XBig12= 2.06D-07 6.95D-05. 25 vectors produced by pass 5 Test12= 5.17D-15 2.56D-09 XBig12= 1.54D-10 1.71D-06. 3 vectors produced by pass 6 Test12= 5.17D-15 2.56D-09 XBig12= 1.04D-13 5.86D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 223 with 39 vectors. Isotropic polarizability for W= 0.000000 62.70 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.84288 -10.05515 -10.03717 -10.01056 -9.99663 Alpha occ. eigenvalues -- -9.92481 -0.72962 -0.63892 -0.55238 -0.47140 Alpha occ. eigenvalues -- -0.41454 -0.31862 -0.31687 -0.28675 -0.24420 Alpha occ. eigenvalues -- -0.23837 -0.19372 -0.19166 -0.17975 -0.15354 Alpha occ. eigenvalues -- -0.13100 -0.10568 0.01623 0.05256 Alpha virt. eigenvalues -- 0.22045 0.26866 0.26982 0.28046 0.28383 Alpha virt. eigenvalues -- 0.30368 0.31730 0.34773 0.35059 0.37634 Alpha virt. eigenvalues -- 0.38106 0.42835 0.46430 0.52343 0.57963 Alpha virt. eigenvalues -- 0.67968 0.69557 0.71026 0.72358 0.75762 Alpha virt. eigenvalues -- 0.79527 0.79754 0.85645 0.87126 0.89646 Alpha virt. eigenvalues -- 0.89811 0.92414 0.95758 0.98237 1.00252 Alpha virt. eigenvalues -- 1.00604 1.04732 1.05342 1.07487 1.08579 Alpha virt. eigenvalues -- 1.09582 1.10025 1.10628 1.11673 1.18757 Alpha virt. eigenvalues -- 1.24845 1.28239 1.32964 1.37697 1.42510 Alpha virt. eigenvalues -- 1.55654 1.56321 1.66437 1.68023 1.81455 Alpha virt. eigenvalues -- 1.83521 1.88079 1.89406 2.01142 2.03813 Alpha virt. eigenvalues -- 2.06935 2.10255 2.10401 2.11469 2.13614 Alpha virt. eigenvalues -- 2.16491 2.24557 2.25877 2.28773 2.35323 Alpha virt. eigenvalues -- 2.42231 2.44726 2.46216 2.48508 2.64476 Alpha virt. eigenvalues -- 2.66817 2.76638 2.80266 2.84463 2.88129 Alpha virt. eigenvalues -- 3.10882 3.15026 3.27746 4.11313 4.28056 Alpha virt. eigenvalues -- 4.35266 4.48578 4.56660 4.72918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125179 0.346438 -0.043371 0.003127 -0.000070 0.000023 2 C 0.346438 4.996757 0.385080 -0.038046 0.000974 0.000302 3 C -0.043371 0.385080 5.020196 0.330083 0.014016 -0.001957 4 C 0.003127 -0.038046 0.330083 5.461383 0.496726 -0.170081 5 C -0.000070 0.000974 0.014016 0.496726 4.541403 0.280227 6 H 0.000023 0.000302 -0.001957 -0.170081 0.280227 1.028219 7 O 0.000000 -0.000031 0.003740 -0.078214 0.530204 -0.082800 8 H 0.000460 -0.004345 -0.090212 0.327659 -0.030243 0.012186 9 H -0.005180 -0.042658 0.342743 -0.048262 -0.006283 0.003968 10 H -0.005180 -0.042658 0.342743 -0.048262 -0.006283 0.003968 11 H -0.042983 0.362934 -0.037450 0.003562 0.000146 0.000002 12 H -0.042983 0.362934 -0.037450 0.003562 0.000146 0.000002 13 H 0.357119 -0.026506 0.004066 -0.000090 0.000000 -0.000000 14 H 0.369588 -0.033312 -0.003046 0.000020 -0.000001 -0.000001 15 H 0.369588 -0.033312 -0.003046 0.000020 -0.000001 -0.000001 7 8 9 10 11 12 1 C 0.000000 0.000460 -0.005180 -0.005180 -0.042983 -0.042983 2 C -0.000031 -0.004345 -0.042658 -0.042658 0.362934 0.362934 3 C 0.003740 -0.090212 0.342743 0.342743 -0.037450 -0.037450 4 C -0.078214 0.327659 -0.048262 -0.048262 0.003562 0.003562 5 C 0.530204 -0.030243 -0.006283 -0.006283 0.000146 0.000146 6 H -0.082800 0.012186 0.003968 0.003968 0.000002 0.000002 7 O 8.286973 -0.001000 0.000071 0.000071 -0.000005 -0.000005 8 H -0.001000 0.764108 0.004679 0.004679 0.002813 0.002813 9 H 0.000071 0.004679 0.756572 -0.076317 0.008872 -0.011386 10 H 0.000071 0.004679 -0.076317 0.756572 -0.011386 0.008872 11 H -0.000005 0.002813 0.008872 -0.011386 0.658160 -0.049092 12 H -0.000005 0.002813 -0.011386 0.008872 -0.049092 0.658160 13 H -0.000000 0.000002 -0.000050 -0.000050 -0.002501 -0.002501 14 H -0.000000 0.000008 -0.000890 0.007111 -0.005363 0.006059 15 H -0.000000 0.000008 0.007111 -0.000890 0.006059 -0.005363 13 14 15 1 C 0.357119 0.369588 0.369588 2 C -0.026506 -0.033312 -0.033312 3 C 0.004066 -0.003046 -0.003046 4 C -0.000090 0.000020 0.000020 5 C 0.000000 -0.000001 -0.000001 6 H -0.000000 -0.000001 -0.000001 7 O -0.000000 -0.000000 -0.000000 8 H 0.000002 0.000008 0.000008 9 H -0.000050 -0.000890 0.007111 10 H -0.000050 0.007111 -0.000890 11 H -0.002501 -0.005363 0.006059 12 H -0.002501 0.006059 -0.005363 13 H 0.643980 -0.036386 -0.036386 14 H -0.036386 0.613401 -0.035930 15 H -0.036386 -0.035930 0.613401 Mulliken charges: 1 1 C -0.431757 2 C -0.234550 3 C -0.226136 4 C -0.243188 5 C 0.179038 6 H -0.074055 7 O -0.659006 8 H 0.006384 9 H 0.067008 10 H 0.067008 11 H 0.106231 12 H 0.106231 13 H 0.099305 14 H 0.118743 15 H 0.118743 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.094965 2 C -0.022088 3 C -0.092119 4 C -0.236803 5 C 0.104983 7 O -0.659006 APT charges: 1 1 C 0.103637 2 C 0.172501 3 C 0.373297 4 C -0.544396 5 C 0.959069 6 H -0.222057 7 O -1.069839 8 H -0.073753 9 H -0.179730 10 H -0.179730 11 H -0.072628 12 H -0.072628 13 H -0.091462 14 H -0.051140 15 H -0.051140 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.090105 2 C 0.027244 3 C 0.013837 4 C -0.618148 5 C 0.737012 7 O -1.069839 Electronic spatial extent (au): = 1024.9931 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5477 Y= -7.0041 Z= -0.0000 Tot= 8.9350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3558 YY= -63.3542 ZZ= -41.5302 XY= -16.7086 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9424 YY= -9.9408 ZZ= 11.8832 XY= -16.7086 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0135 YYY= -36.7574 ZZZ= 0.0000 XYY= -32.4970 XXY= -23.7299 XXZ= 0.0000 XZZ= 0.6885 YZZ= 0.7274 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -665.8537 YYYY= -881.5834 ZZZZ= -64.5249 XXXY= -339.1146 XXXZ= -0.0000 YYYX= -386.1328 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -313.4451 XXZZ= -109.9534 YYZZ= -130.9765 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -88.7180 N-N= 2.157305036207D+02 E-N=-1.071624484715D+03 KE= 2.686642071790D+02 Symmetry A' KE= 2.567380330141D+02 Symmetry A" KE= 1.192617416495D+01 Exact polarizability: 71.915 15.045 74.254 0.000 0.000 41.921 Approx polarizability: 99.118 19.009 105.396 -0.000 -0.000 60.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -156.7573 -6.2183 -4.1703 -0.0005 0.0007 0.0008 Low frequencies --- 3.0200 96.9037 145.8756 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.8072920 9.4169451 6.6445292 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 -- -156.7571 96.9035 145.8753 Red. masses -- 1.6206 2.7787 3.7066 Frc consts -- 0.0235 0.0154 0.0465 IR Inten -- 0.0285 0.2964 0.9472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 -0.00 0.00 0.22 0.21 -0.10 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 -0.13 -0.12 -0.02 -0.00 3 6 0.00 -0.00 0.13 0.00 -0.00 -0.19 -0.16 0.17 -0.00 4 6 0.00 -0.00 0.12 0.00 -0.00 -0.09 -0.14 0.16 0.00 5 6 -0.00 -0.00 -0.13 0.00 -0.00 -0.06 -0.06 -0.03 -0.00 6 1 0.00 0.00 -0.54 0.00 0.00 -0.32 -0.22 -0.19 -0.00 7 8 -0.00 0.00 -0.01 -0.00 0.00 0.19 0.20 -0.12 0.00 8 1 0.00 -0.00 0.63 0.00 -0.00 0.21 -0.09 0.22 0.00 9 1 -0.16 -0.01 0.22 0.04 -0.06 -0.24 -0.12 0.19 -0.00 10 1 0.16 0.01 0.22 -0.04 0.06 -0.24 -0.12 0.19 0.00 11 1 0.12 -0.04 -0.16 -0.02 -0.18 -0.22 -0.21 -0.11 -0.00 12 1 -0.12 0.04 -0.16 0.02 0.18 -0.22 -0.21 -0.11 0.00 13 1 0.00 0.00 -0.10 -0.00 0.00 0.21 0.25 -0.37 -0.00 14 1 0.06 -0.05 0.02 0.04 -0.23 0.37 0.34 -0.00 0.00 15 1 -0.06 0.05 0.02 -0.04 0.23 0.37 0.34 -0.00 -0.00 4 5 6 A" A" A' Frequencies -- 203.5842 241.0318 343.6275 Red. masses -- 2.1800 1.3706 3.1514 Frc consts -- 0.0532 0.0469 0.2192 IR Inten -- 2.6872 1.2482 1.9395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 0.00 0.00 0.03 0.20 0.12 -0.00 2 6 0.00 -0.00 -0.05 -0.00 0.00 -0.11 -0.12 0.17 0.00 3 6 0.00 -0.00 -0.10 -0.00 0.00 -0.02 -0.10 -0.04 0.00 4 6 0.00 0.00 0.25 -0.00 -0.00 0.11 0.10 -0.14 -0.00 5 6 0.00 0.00 0.08 -0.00 -0.00 0.06 0.07 -0.11 -0.00 6 1 0.00 0.00 0.15 -0.00 -0.00 0.13 0.19 0.01 0.00 7 8 0.00 0.00 -0.13 -0.00 -0.00 -0.05 -0.17 -0.03 -0.00 8 1 -0.00 -0.00 0.03 0.00 0.00 -0.01 0.18 -0.05 -0.00 9 1 0.11 -0.22 -0.30 -0.06 -0.06 -0.03 -0.21 -0.13 -0.00 10 1 -0.11 0.22 -0.30 0.06 0.06 -0.03 -0.21 -0.13 0.00 11 1 -0.02 -0.03 -0.05 0.03 -0.08 -0.16 -0.11 0.15 -0.01 12 1 0.02 0.03 -0.05 -0.03 0.08 -0.16 -0.11 0.15 0.01 13 1 -0.00 0.00 -0.40 0.00 -0.00 0.61 0.25 -0.24 -0.00 14 1 0.36 -0.12 0.25 -0.47 0.00 -0.18 0.38 0.26 0.01 15 1 -0.36 0.12 0.25 0.47 -0.00 -0.18 0.38 0.26 -0.01 7 8 9 A' A' A" Frequencies -- 377.3699 604.2147 635.3575 Red. masses -- 4.1125 3.8027 1.5067 Frc consts -- 0.3451 0.8179 0.3584 IR Inten -- 11.7912 6.9042 35.2840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.19 0.00 -0.03 -0.06 0.00 0.00 -0.00 0.00 2 6 -0.22 -0.10 -0.00 0.09 -0.05 -0.00 0.00 -0.00 -0.01 3 6 -0.15 0.01 -0.00 0.01 0.26 0.00 -0.00 0.00 -0.02 4 6 0.21 0.00 0.00 0.07 0.14 0.00 0.00 0.00 -0.13 5 6 0.22 0.10 -0.00 0.14 -0.20 -0.00 0.00 -0.00 0.15 6 1 0.34 0.22 -0.00 0.20 -0.13 -0.00 0.00 -0.00 0.24 7 8 0.05 0.18 0.00 -0.23 -0.11 0.00 -0.00 -0.00 -0.07 8 1 0.30 0.12 0.00 0.34 0.45 -0.00 0.00 0.00 0.94 9 1 -0.21 -0.06 -0.01 0.10 0.31 -0.01 -0.01 -0.03 -0.02 10 1 -0.21 -0.06 0.01 0.10 0.31 0.01 0.01 0.03 -0.02 11 1 -0.29 -0.17 -0.00 -0.00 -0.10 0.01 -0.03 0.04 0.03 12 1 -0.29 -0.17 0.00 -0.00 -0.10 -0.01 0.03 -0.04 0.03 13 1 -0.09 -0.27 0.00 -0.07 0.20 -0.00 -0.00 0.00 0.00 14 1 -0.06 -0.16 0.00 -0.17 -0.16 -0.01 0.00 -0.02 0.01 15 1 -0.06 -0.16 -0.00 -0.17 -0.16 0.01 -0.00 0.02 0.01 10 11 12 A" A" A' Frequencies -- 750.1420 885.3439 898.6166 Red. masses -- 1.0824 1.1710 1.9074 Frc consts -- 0.3588 0.5408 0.9075 IR Inten -- 0.3514 0.6451 6.5046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.06 0.13 0.10 -0.00 2 6 0.00 -0.00 0.07 0.00 -0.00 0.02 0.10 -0.10 -0.00 3 6 -0.00 -0.00 0.04 -0.00 -0.00 -0.10 -0.18 -0.00 0.00 4 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.03 -0.01 -0.05 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.03 0.01 0.01 -0.00 6 1 -0.00 0.00 0.02 0.00 0.00 -0.07 0.03 0.04 0.00 7 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 0.00 8 1 0.00 0.00 0.06 0.00 0.00 0.02 0.03 -0.00 -0.00 9 1 0.31 -0.08 -0.17 -0.31 0.16 0.16 -0.22 -0.06 -0.01 10 1 -0.31 0.08 -0.17 0.31 -0.16 0.16 -0.22 -0.06 0.01 11 1 0.33 -0.31 -0.28 -0.22 -0.29 -0.04 -0.06 -0.22 0.01 12 1 -0.33 0.31 -0.28 0.22 0.29 -0.04 -0.06 -0.22 -0.01 13 1 0.00 0.00 -0.08 0.00 0.00 -0.20 0.03 0.77 0.00 14 1 0.01 0.25 -0.12 0.07 0.40 -0.14 -0.21 -0.10 -0.04 15 1 -0.01 -0.25 -0.12 -0.07 -0.40 -0.14 -0.21 -0.10 0.04 13 14 15 A" A' A' Frequencies -- 1007.4252 1035.4412 1068.7930 Red. masses -- 1.4676 3.0004 2.1881 Frc consts -- 0.8775 1.8953 1.4727 IR Inten -- 5.5024 4.5034 7.4388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.04 -0.23 0.00 0.05 0.06 0.00 2 6 -0.00 -0.00 -0.02 0.07 0.27 -0.00 -0.17 -0.05 -0.00 3 6 0.00 -0.00 0.01 -0.03 0.13 0.00 0.18 0.13 0.00 4 6 -0.00 0.00 0.03 0.04 -0.14 0.00 0.06 -0.11 -0.00 5 6 0.00 -0.00 -0.19 -0.07 0.03 -0.00 -0.06 0.02 0.00 6 1 0.00 -0.00 0.92 -0.06 0.03 0.00 -0.06 -0.00 -0.00 7 8 -0.00 0.00 0.05 0.02 -0.01 0.00 0.00 -0.02 -0.00 8 1 0.00 0.00 0.21 -0.09 -0.31 0.00 -0.14 -0.37 0.00 9 1 -0.07 -0.12 -0.01 -0.20 -0.02 0.00 0.19 0.11 -0.01 10 1 0.07 0.12 -0.01 -0.20 -0.02 -0.00 0.19 0.11 0.01 11 1 -0.08 -0.02 0.02 0.01 0.22 -0.00 -0.44 -0.28 0.01 12 1 0.08 0.02 0.02 0.01 0.22 0.00 -0.44 -0.28 -0.01 13 1 0.00 -0.00 -0.04 -0.02 0.17 -0.00 0.01 0.29 0.00 14 1 0.01 0.07 -0.02 -0.25 -0.43 -0.02 -0.09 0.01 -0.03 15 1 -0.01 -0.07 -0.02 -0.25 -0.43 0.02 -0.09 0.01 0.03 16 17 18 A" A' A' Frequencies -- 1118.2869 1147.0722 1247.1268 Red. masses -- 1.3184 2.6853 1.4309 Frc consts -- 0.9714 2.0818 1.3113 IR Inten -- 0.7347 2.1838 72.2012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.05 0.11 -0.05 -0.00 0.02 -0.01 -0.00 2 6 0.00 -0.00 0.07 -0.11 0.12 0.00 -0.03 0.01 0.00 3 6 -0.00 0.00 -0.12 0.13 -0.20 -0.00 -0.01 -0.04 -0.00 4 6 0.00 -0.00 0.07 -0.03 0.22 0.00 0.07 -0.07 -0.00 5 6 -0.00 0.00 -0.03 0.05 -0.01 -0.00 -0.15 0.05 0.00 6 1 0.00 0.00 0.16 -0.07 -0.12 0.00 -0.12 0.05 0.00 7 8 0.00 0.00 0.00 -0.04 -0.02 0.00 0.02 -0.02 -0.00 8 1 0.00 -0.00 0.15 0.02 0.29 0.00 0.65 0.65 -0.00 9 1 0.12 0.57 0.15 -0.07 -0.33 0.01 0.17 0.13 0.00 10 1 -0.12 -0.57 0.15 -0.07 -0.33 -0.01 0.17 0.13 -0.00 11 1 0.23 -0.02 -0.06 -0.24 -0.03 -0.02 0.02 0.04 -0.00 12 1 -0.23 0.02 -0.06 -0.24 -0.03 0.02 0.02 0.04 0.00 13 1 0.00 -0.00 0.09 0.03 0.42 0.00 0.01 0.07 0.00 14 1 -0.02 -0.18 0.05 -0.24 -0.24 -0.05 -0.03 -0.02 -0.01 15 1 0.02 0.18 0.05 -0.24 -0.24 0.05 -0.03 -0.02 0.01 19 20 21 A" A' A" Frequencies -- 1257.4645 1281.3546 1314.0541 Red. masses -- 1.3972 1.5698 1.1033 Frc consts -- 1.3017 1.5185 1.1224 IR Inten -- 1.8941 48.4398 2.3719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 0.06 -0.02 -0.00 0.00 -0.00 0.06 2 6 0.00 -0.00 0.15 -0.10 0.01 0.00 -0.00 -0.00 0.02 3 6 0.00 0.00 -0.04 -0.05 -0.06 -0.00 -0.00 -0.00 -0.07 4 6 -0.00 0.00 -0.02 -0.11 -0.05 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.08 -0.07 0.00 0.00 -0.00 0.00 6 1 0.00 -0.00 0.00 0.24 0.11 0.00 -0.00 -0.00 0.00 7 8 -0.00 -0.00 -0.00 0.02 0.06 -0.00 -0.00 -0.00 -0.00 8 1 -0.00 -0.00 -0.04 -0.11 -0.05 0.00 -0.00 -0.00 -0.03 9 1 -0.39 -0.30 -0.00 0.43 0.37 0.01 -0.29 -0.12 0.01 10 1 0.39 0.30 -0.00 0.43 0.37 -0.01 0.29 0.12 0.01 11 1 0.09 -0.33 -0.08 0.14 0.21 -0.01 0.46 0.38 -0.01 12 1 -0.09 0.33 -0.08 0.14 0.21 0.01 -0.46 -0.38 -0.01 13 1 -0.00 -0.00 0.18 0.02 0.21 0.00 -0.00 0.00 -0.06 14 1 -0.00 -0.31 0.08 -0.11 -0.08 -0.04 0.01 0.17 -0.03 15 1 0.00 0.31 0.08 -0.11 -0.08 0.04 -0.01 -0.17 -0.03 22 23 24 A' A' A' Frequencies -- 1359.0786 1383.9828 1419.0335 Red. masses -- 1.5915 1.4589 2.1456 Frc consts -- 1.7319 1.6464 2.5455 IR Inten -- 13.9680 69.7983 18.7292 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 0.03 -0.01 -0.00 0.02 0.04 0.00 2 6 -0.08 -0.07 -0.00 -0.10 -0.09 0.00 -0.06 -0.05 0.00 3 6 -0.05 -0.01 0.00 0.07 0.08 -0.00 0.10 0.10 -0.00 4 6 0.17 0.07 0.00 -0.04 -0.00 0.00 -0.10 -0.09 -0.00 5 6 -0.03 0.04 -0.00 -0.01 0.05 -0.00 0.04 -0.14 0.00 6 1 -0.48 -0.45 0.00 0.41 0.49 0.00 -0.40 -0.52 0.00 7 8 -0.03 -0.02 0.00 0.00 -0.08 0.00 0.03 0.16 -0.00 8 1 -0.16 -0.32 0.00 0.02 0.06 -0.00 0.21 0.29 -0.00 9 1 0.04 0.08 0.00 -0.22 -0.21 -0.01 -0.25 -0.20 0.00 10 1 0.04 0.08 -0.00 -0.22 -0.21 0.01 -0.25 -0.20 -0.00 11 1 0.31 0.26 -0.02 0.33 0.25 -0.03 0.17 0.11 -0.02 12 1 0.31 0.26 0.02 0.33 0.25 0.03 0.17 0.11 0.02 13 1 0.01 0.18 0.00 0.01 0.13 0.00 0.04 -0.11 0.00 14 1 -0.04 0.03 -0.05 -0.06 0.03 -0.06 -0.10 -0.10 0.02 15 1 -0.04 0.03 0.05 -0.06 0.03 0.06 -0.10 -0.10 -0.02 25 26 27 A' A' A" Frequencies -- 1423.5234 1519.9046 1523.8827 Red. masses -- 1.2812 1.0628 1.0438 Frc consts -- 1.5296 1.4466 1.4281 IR Inten -- 0.1803 1.0261 2.5398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.14 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.05 2 6 0.01 0.02 0.00 0.03 -0.06 -0.00 -0.00 0.00 -0.02 3 6 0.02 0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 4 6 -0.03 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 1 -0.04 -0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 8 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.04 0.07 0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 9 1 -0.02 -0.06 -0.01 0.11 -0.14 -0.14 0.01 0.01 -0.00 10 1 -0.02 -0.06 0.01 0.11 -0.14 0.14 -0.01 -0.01 -0.00 11 1 -0.04 -0.00 0.01 -0.27 0.38 0.37 -0.00 0.04 0.00 12 1 -0.04 -0.00 -0.01 -0.27 0.38 -0.37 0.00 -0.04 0.00 13 1 -0.11 0.55 0.00 -0.02 0.14 0.00 -0.00 -0.00 0.72 14 1 0.25 0.47 -0.19 0.18 -0.14 0.17 0.44 0.21 0.05 15 1 0.25 0.47 0.19 0.18 -0.14 -0.17 -0.44 -0.21 0.05 28 29 30 A' A' A' Frequencies -- 1532.7871 1544.3525 1712.5843 Red. masses -- 1.0735 1.0875 4.9951 Frc consts -- 1.4860 1.5282 8.6318 IR Inten -- 11.2205 12.0843 506.5225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.03 -0.01 0.00 -0.00 -0.00 0.00 2 6 -0.02 -0.00 0.00 0.04 -0.04 -0.00 0.00 0.01 -0.00 3 6 0.05 -0.04 -0.00 0.04 -0.04 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.19 -0.17 -0.00 5 6 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.31 0.39 0.00 6 1 0.02 0.02 0.00 0.02 0.02 0.00 -0.42 -0.58 0.00 7 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.17 -0.00 8 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.13 0.30 -0.00 9 1 -0.26 0.28 0.30 -0.25 0.26 0.28 0.01 0.09 0.07 10 1 -0.26 0.28 -0.30 -0.25 0.26 -0.28 0.01 0.09 -0.07 11 1 0.05 -0.02 -0.05 -0.19 0.19 0.23 -0.02 -0.01 0.01 12 1 0.05 -0.02 0.05 -0.19 0.19 -0.23 -0.02 -0.01 -0.01 13 1 -0.06 0.28 -0.00 0.05 -0.20 -0.00 -0.00 0.00 -0.00 14 1 0.32 -0.20 0.28 -0.24 0.17 -0.22 0.00 0.00 -0.00 15 1 0.32 -0.20 -0.28 -0.24 0.17 0.22 0.00 0.00 0.00 31 32 33 A' A" A' Frequencies -- 2588.6529 2844.3650 2864.4640 Red. masses -- 1.0734 1.1018 1.0551 Frc consts -- 4.2382 5.2522 5.1006 IR Inten -- 360.3770 124.4116 206.7366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.09 -0.04 0.05 -0.00 4 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.72 -0.68 0.00 -0.00 0.00 -0.00 0.04 -0.04 0.00 7 8 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.00 9 1 -0.02 0.01 -0.04 0.29 -0.33 0.55 0.26 -0.30 0.58 10 1 -0.02 0.01 0.04 -0.29 0.33 0.55 0.26 -0.30 -0.58 11 1 0.00 0.00 -0.00 -0.02 0.03 -0.04 -0.00 0.00 -0.01 12 1 0.00 0.00 0.00 0.02 -0.03 -0.04 -0.00 0.00 0.01 13 1 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 14 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.02 15 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 34 35 36 A' A' A" Frequencies -- 3008.3984 3015.6883 3036.9629 Red. masses -- 1.0566 1.0383 1.1023 Frc consts -- 5.6340 5.5635 5.9902 IR Inten -- 52.6909 53.8950 35.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 -0.04 -0.00 0.00 -0.00 0.03 2 6 -0.04 0.05 0.00 -0.02 0.02 0.00 -0.00 0.00 -0.09 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 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 1 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 -0.04 0.03 0.00 -0.02 0.02 -0.00 0.00 -0.00 -0.00 9 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.04 10 1 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.04 11 1 0.25 -0.28 0.53 0.10 -0.11 0.20 0.27 -0.30 0.53 12 1 0.25 -0.28 -0.53 0.10 -0.11 -0.20 -0.27 0.30 0.53 13 1 -0.34 -0.04 0.00 0.58 0.07 -0.00 -0.00 -0.00 0.01 14 1 0.05 -0.06 -0.10 -0.20 0.22 0.42 0.09 -0.10 -0.17 15 1 0.05 -0.06 0.10 -0.20 0.22 -0.42 -0.09 0.10 -0.17 37 38 39 A' A" A' Frequencies -- 3070.7253 3083.3091 3098.4412 Red. masses -- 1.0998 1.1023 1.0853 Frc consts -- 6.1103 6.1742 6.1390 IR Inten -- 77.9671 96.4636 81.6782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.03 -0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.00 2 6 -0.01 0.01 -0.00 0.00 -0.00 -0.03 -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 -0.07 0.05 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -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 -0.05 0.04 -0.00 0.00 -0.00 -0.00 0.77 -0.62 -0.00 9 1 0.01 -0.00 0.01 0.01 -0.01 0.02 -0.00 -0.00 0.00 10 1 0.01 -0.00 -0.01 -0.01 0.01 0.02 -0.00 -0.00 -0.00 11 1 0.04 -0.04 0.08 0.09 -0.10 0.17 0.02 -0.02 0.04 12 1 0.04 -0.04 -0.08 -0.09 0.10 0.17 0.02 -0.02 -0.04 13 1 0.72 0.10 -0.00 -0.00 -0.00 -0.02 0.04 0.01 -0.00 14 1 0.16 -0.21 -0.39 -0.26 0.31 0.53 0.01 -0.01 -0.02 15 1 0.16 -0.21 0.39 0.26 -0.31 0.53 0.01 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 Molecular mass: 85.06534 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.055805 1518.355918 1572.070514 X 0.657644 0.753329 0.000000 Y 0.753329 -0.657644 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99492 0.05704 0.05510 Rotational constants (GHZ): 20.73085 1.18862 1.14800 1 imaginary frequencies ignored. Zero-point vibrational energy 333095.5 (Joules/Mol) 79.61174 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.42 209.88 292.91 346.79 494.40 (Kelvin) 542.95 869.33 914.14 1079.29 1273.81 1292.91 1449.46 1489.77 1537.75 1608.97 1650.38 1794.34 1809.21 1843.58 1890.63 1955.41 1991.24 2041.67 2048.13 2186.80 2192.53 2205.34 2221.98 2464.03 3724.49 4092.41 4121.32 4328.41 4338.90 4369.51 4418.09 4436.19 4457.97 Zero-point correction= 0.126869 (Hartree/Particle) Thermal correction to Energy= 0.133592 Thermal correction to Enthalpy= 0.134536 Thermal correction to Gibbs Free Energy= 0.096326 Sum of electronic and zero-point Energies= -271.024424 Sum of electronic and thermal Energies= -271.017702 Sum of electronic and thermal Enthalpies= -271.016758 Sum of electronic and thermal Free Energies= -271.054967 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 83.830 23.185 80.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.236 Rotational 0.889 2.981 26.832 Vibrational 82.053 17.223 14.351 Vibration 1 0.603 1.951 3.516 Vibration 2 0.617 1.907 2.725 Vibration 3 0.639 1.835 2.100 Vibration 4 0.658 1.778 1.795 Vibration 5 0.722 1.588 1.195 Vibration 6 0.748 1.518 1.050 Vibration 7 0.963 1.023 0.442 Q Log10(Q) Ln(Q) Total Bot 0.493105D-44 -44.307060 -102.020777 Total V=0 0.111880D+15 14.048753 32.348449 Vib (Bot) 0.979917D-57 -57.008811 -131.267637 Vib (Bot) 1 0.211910D+01 0.326152 0.750992 Vib (Bot) 2 0.139165D+01 0.143529 0.330488 Vib (Bot) 3 0.978071D+00 -0.009630 -0.022173 Vib (Bot) 4 0.813122D+00 -0.089844 -0.206874 Vib (Bot) 5 0.539123D+00 -0.268312 -0.617812 Vib (Bot) 6 0.479999D+00 -0.318760 -0.733972 Vib (Bot) 7 0.246058D+00 -0.608963 -1.402188 Vib (V=0) 0.222332D+02 1.347003 3.101589 Vib (V=0) 1 0.267729D+01 0.427695 0.984805 Vib (V=0) 2 0.197874D+01 0.296389 0.682462 Vib (V=0) 3 0.159846D+01 0.203703 0.469043 Vib (V=0) 4 0.145455D+01 0.162729 0.374697 Vib (V=0) 5 0.123529D+01 0.091769 0.211307 Vib (V=0) 6 0.119311D+01 0.076680 0.176562 Vib (V=0) 7 0.105727D+01 0.024184 0.055686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.308378D+08 7.489083 17.244251 Rotational 0.163180D+06 5.212667 12.002610 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004596 -0.000012283 0.000011583 2 6 0.000027601 0.000023544 -0.000017199 3 6 0.000047053 0.000036893 -0.000025939 4 6 -0.000076987 -0.000059507 0.000041548 5 6 -0.000026536 -0.000040129 0.000034774 6 1 0.000036214 0.000061309 -0.000054279 7 8 0.000022229 0.000007565 -0.000001970 8 1 0.000042277 0.000015724 -0.000005140 9 1 -0.000016764 0.000007246 0.000012944 10 1 -0.000010606 -0.000016874 -0.000010191 11 1 -0.000002400 -0.000018674 0.000008779 12 1 -0.000004880 -0.000008961 0.000018095 13 1 -0.000014917 0.000001089 -0.000005106 14 1 -0.000008839 0.000001514 -0.000003964 15 1 -0.000008847 0.000001545 -0.000003934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076987 RMS 0.000027416 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089009 RMS 0.000018509 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 --- -0.00361 0.00211 0.00337 0.00574 0.02329 Eigenvalues --- 0.03424 0.04049 0.04535 0.04751 0.04790 Eigenvalues --- 0.04799 0.07093 0.07771 0.07851 0.09964 Eigenvalues --- 0.10277 0.12273 0.12962 0.13271 0.14212 Eigenvalues --- 0.15744 0.15863 0.18029 0.20390 0.22496 Eigenvalues --- 0.25286 0.27930 0.28236 0.28803 0.29580 Eigenvalues --- 0.32140 0.32789 0.32995 0.33057 0.33436 Eigenvalues --- 0.34107 0.34374 0.46852 0.66174 Eigenvalue 1 is -3.61D-03 should be greater than 0.000000 Eigenvector: D20 D22 D24 D19 D21 1 -0.43442 -0.42684 -0.42684 -0.38482 -0.37723 D23 D25 D26 A16 A17 1 -0.37723 -0.06137 -0.04744 -0.03639 0.03639 Angle between quadratic step and forces= 30.46 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032171 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89730 0.00004 0.00000 0.00012 0.00012 2.89742 R2 2.07781 0.00001 0.00000 0.00004 0.00004 2.07785 R3 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 R4 2.07599 0.00000 0.00000 0.00000 0.00000 2.07599 R5 2.90365 -0.00000 0.00000 0.00003 0.00003 2.90367 R6 2.07934 -0.00001 0.00000 -0.00003 -0.00003 2.07931 R7 2.07934 -0.00001 0.00000 -0.00003 -0.00003 2.07931 R8 2.85496 -0.00001 0.00000 -0.00014 -0.00014 2.85481 R9 2.10154 0.00002 0.00000 0.00009 0.00009 2.10162 R10 2.10154 0.00002 0.00000 0.00009 0.00009 2.10162 R11 2.61533 -0.00000 0.00000 0.00000 0.00000 2.61533 R12 2.06560 0.00003 0.00000 0.00010 0.00010 2.06571 R13 2.15386 -0.00009 0.00000 -0.00039 -0.00039 2.15348 R14 2.39333 0.00002 0.00000 0.00007 0.00007 2.39340 A1 1.95904 0.00001 0.00000 0.00003 0.00003 1.95906 A2 1.93822 0.00001 0.00000 0.00007 0.00007 1.93829 A3 1.93822 0.00001 0.00000 0.00007 0.00007 1.93829 A4 1.87737 -0.00001 0.00000 -0.00009 -0.00009 1.87728 A5 1.87737 -0.00001 0.00000 -0.00009 -0.00009 1.87728 A6 1.86974 -0.00001 0.00000 0.00000 0.00000 1.86974 A7 1.99549 0.00002 0.00000 0.00001 0.00001 1.99551 A8 1.91032 -0.00000 0.00000 -0.00003 -0.00003 1.91029 A9 1.91032 -0.00000 0.00000 -0.00003 -0.00003 1.91029 A10 1.89818 -0.00001 0.00000 -0.00008 -0.00008 1.89810 A11 1.89818 -0.00001 0.00000 -0.00008 -0.00008 1.89810 A12 1.84532 0.00001 0.00000 0.00023 0.00023 1.84556 A13 1.95893 0.00002 0.00000 0.00004 0.00004 1.95897 A14 1.86118 -0.00001 0.00000 -0.00011 -0.00011 1.86108 A15 1.86118 -0.00001 0.00000 -0.00011 -0.00011 1.86108 A16 1.98002 0.00000 0.00000 0.00009 0.00009 1.98011 A17 1.98002 0.00000 0.00000 0.00009 0.00009 1.98011 A18 1.81083 0.00000 0.00000 -0.00003 -0.00003 1.81081 A19 2.16116 0.00006 0.00000 0.00047 0.00047 2.16164 A20 2.04651 0.00001 0.00000 0.00015 0.00015 2.04666 A21 2.07551 -0.00007 0.00000 -0.00062 -0.00062 2.07489 A22 1.95079 0.00000 0.00000 0.00016 0.00016 1.95095 A23 2.28455 -0.00001 0.00000 -0.00017 -0.00017 2.28438 A24 2.04784 0.00000 0.00000 0.00001 0.00001 2.04785 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D2 -1.00746 -0.00001 0.00000 -0.00012 -0.00012 -1.00758 D3 1.00746 0.00001 0.00000 0.00012 0.00012 1.00758 D4 -1.03932 -0.00000 0.00000 -0.00005 -0.00005 -1.03937 D5 1.09482 -0.00001 0.00000 -0.00017 -0.00017 1.09464 D6 3.10973 0.00000 0.00000 0.00008 0.00008 3.10981 D7 1.03932 0.00000 0.00000 0.00005 0.00005 1.03937 D8 -3.10973 -0.00000 0.00000 -0.00008 -0.00008 -3.10981 D9 -1.09482 0.00001 0.00000 0.00017 0.00017 -1.09464 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.96326 0.00000 0.00000 0.00006 0.00006 -0.96320 D12 0.96326 -0.00000 0.00000 -0.00006 -0.00006 0.96320 D13 1.00085 0.00000 0.00000 0.00009 0.00009 1.00094 D14 -3.10401 0.00001 0.00000 0.00016 0.00016 -3.10385 D15 -1.17748 -0.00000 0.00000 0.00003 0.00003 -1.17745 D16 -1.00085 -0.00000 0.00000 -0.00009 -0.00009 -1.00094 D17 1.17748 0.00000 0.00000 -0.00003 -0.00003 1.17745 D18 3.10401 -0.00001 0.00000 -0.00016 -0.00016 3.10385 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 1.03036 0.00000 0.00000 0.00005 0.00005 1.03041 D22 -2.11123 0.00000 0.00000 0.00005 0.00005 -2.11118 D23 -1.03036 -0.00000 0.00000 -0.00005 -0.00005 -1.03041 D24 2.11123 -0.00000 0.00000 -0.00005 -0.00005 2.11118 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D28 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-7.190789D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5332 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0995 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5365 -DE/DX = 0.0 ! ! R6 R(2,11) 1.1003 -DE/DX = 0.0 ! ! R7 R(2,12) 1.1003 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5108 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1121 -DE/DX = 0.0 ! ! R10 R(3,10) 1.1121 -DE/DX = 0.0 ! ! R11 R(4,5) 1.384 -DE/DX = 0.0 ! ! R12 R(4,8) 1.0931 -DE/DX = 0.0 ! ! R13 R(5,6) 1.1398 -DE/DX = -0.0001 ! ! R14 R(5,7) 1.2665 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.2445 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.0519 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.0519 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.5656 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.5656 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.1281 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.3334 -DE/DX = 0.0 ! ! A8 A(1,2,11) 109.4532 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.4532 -DE/DX = 0.0 ! ! A10 A(3,2,11) 108.7579 -DE/DX = 0.0 ! ! A11 A(3,2,12) 108.7579 -DE/DX = 0.0 ! ! A12 A(11,2,12) 105.7292 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.2384 -DE/DX = 0.0 ! ! A14 A(2,3,9) 106.638 -DE/DX = 0.0 ! ! A15 A(2,3,10) 106.638 -DE/DX = 0.0 ! ! A16 A(4,3,9) 113.4469 -DE/DX = 0.0 ! ! A17 A(4,3,10) 113.4469 -DE/DX = 0.0 ! ! A18 A(9,3,10) 103.7532 -DE/DX = 0.0 ! ! A19 A(3,4,5) 123.8256 -DE/DX = 0.0001 ! ! A20 A(3,4,8) 117.2564 -DE/DX = 0.0 ! ! A21 A(5,4,8) 118.9181 -DE/DX = -0.0001 ! ! A22 A(4,5,6) 111.7722 -DE/DX = 0.0 ! ! A23 A(4,5,7) 130.8951 -DE/DX = 0.0 ! ! A24 A(6,5,7) 117.3328 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -57.723 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 57.723 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -59.5486 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 62.7284 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 178.1744 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 59.5486 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -178.1744 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -62.7284 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -55.1909 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 55.1909 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 57.3444 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -177.8464 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -67.4647 -DE/DX = 0.0 ! ! D16 D(12,2,3,4) -57.3444 -DE/DX = 0.0 ! ! D17 D(12,2,3,9) 67.4647 -DE/DX = 0.0 ! ! D18 D(12,2,3,10) 177.8464 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) 59.0355 -DE/DX = 0.0 ! ! D22 D(9,3,4,8) -120.9645 -DE/DX = 0.0 ! ! D23 D(10,3,4,5) -59.0355 -DE/DX = 0.0 ! ! D24 D(10,3,4,8) 120.9645 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -180.0 -DE/DX = 0.0 ! ! D28 D(8,4,5,7) 0.0 -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 0.351529D+01 0.893498D+01 0.298039D+02 x -0.332129D+01 -0.844188D+01 -0.281591D+02 y 0.233675D+00 0.593942D+00 0.198118D+01 z -0.112770D+01 -0.286632D+01 -0.956101D+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 0.626965D+02 0.929066D+01 0.103373D+02 aniso 0.406740D+02 0.602726D+01 0.670623D+01 xx 0.830735D+02 0.123102D+02 0.136970D+02 yx -0.126961D+01 -0.188137D+00 -0.209331D+00 yy 0.503320D+02 0.745843D+01 0.829862D+01 zx 0.122779D+02 0.181940D+01 0.202435D+01 zy -0.910755D+01 -0.134960D+01 -0.150163D+01 zz 0.546840D+02 0.810334D+01 0.901618D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.01250586 -0.01123128 0.03298455 6 0.90169983 -0.80980007 -2.60633043 6 -0.52424100 0.47081123 -4.78758912 6 0.42210723 -0.37908675 -7.34353701 6 -0.54247106 0.48718331 -9.61490624 1 -2.12957134 1.91252895 -9.31719241 8 0.04862996 -0.04367367 -11.87251908 1 1.95877391 -1.75913890 -7.37234556 1 -2.56681445 0.08311839 -4.48092063 1 -0.35750051 2.54315523 -4.48092063 1 2.93145716 -0.40464572 -2.80527120 1 0.71622585 -2.87127145 -2.80527120 1 1.07454208 -0.96502652 1.54283420 1 0.23412395 2.03459212 0.30726697 1 -1.99782307 -0.45064630 0.30726697 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.351529D+01 0.893498D+01 0.298039D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.351529D+01 0.893498D+01 0.298039D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.626965D+02 0.929066D+01 0.103373D+02 aniso 0.406740D+02 0.602726D+01 0.670623D+01 xx 0.509159D+02 0.754496D+01 0.839490D+01 yx -0.807858D+01 -0.119712D+01 -0.133198D+01 yy 0.491758D+02 0.728709D+01 0.810799D+01 zx 0.171588D+01 0.254267D+00 0.282910D+00 zy -0.154100D+01 -0.228352D+00 -0.254076D+00 zz 0.879978D+02 0.130399D+02 0.145089D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C5H9O1(1-)\BESSELMAN\06-Aug -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C5H9O(-1) pentyne primary enolate\\-1,1\C,-0.0140636572,0.007 3984145,-0.0114569335\C,1.4781398346,0.3581021055,0.020107646\C,2.2918 961857,-0.4299107387,1.0582801658\C,3.7535135874,-0.0477649599,1.04892 24378\C,4.7018859355,-0.6088119508,1.8862981949\H,4.2449372325,-1.3900 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THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 5 minutes 15.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 26.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 6 07:56:50 2020.