Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385250/Gau-428307.inp" -scrdir="/scratch/webmo-1704971/385250/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 428308. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ C5H6O2 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. O 0.08151 1.02352 1.02483 C 1.23358 1.04224 1.75539 O 2.19939 1.68213 1.44522 C -1.33347 0.14488 -0.69648 H -1.42291 -0.6121 -1.47902 H -2.15585 0.01262 0.0082 H -1.42318 1.13016 -1.15606 H 0.83247 0.14097 -0.69452 H 0.09553 -0.98182 0.47491 C 1.15776 0.25711 2.97067 C 1.11065 -0.39966 3.97362 H 1.07644 -0.97578 4.86742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4507 estimate D2E/DX2 ! ! R2 R(1,5) 1.5114 estimate D2E/DX2 ! ! R3 R(1,9) 1.0933 estimate D2E/DX2 ! ! R4 R(1,10) 1.0948 estimate D2E/DX2 ! ! R5 R(2,3) 1.3643 estimate D2E/DX2 ! ! R6 R(3,4) 1.1994 estimate D2E/DX2 ! ! R7 R(3,11) 1.4488 estimate D2E/DX2 ! ! R8 R(5,6) 1.0924 estimate D2E/DX2 ! ! R9 R(5,7) 1.091 estimate D2E/DX2 ! ! R10 R(5,8) 1.0909 estimate D2E/DX2 ! ! R11 R(11,12) 1.1998 estimate D2E/DX2 ! ! R12 R(12,13) 1.0639 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.9081 estimate D2E/DX2 ! ! A2 A(2,1,9) 108.3624 estimate D2E/DX2 ! ! A3 A(2,1,10) 108.7456 estimate D2E/DX2 ! ! A4 A(5,1,9) 111.5131 estimate D2E/DX2 ! ! A5 A(5,1,10) 111.2754 estimate D2E/DX2 ! ! A6 A(9,1,10) 108.9509 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8116 estimate D2E/DX2 ! ! A8 A(2,3,4) 123.288 estimate D2E/DX2 ! ! A9 A(2,3,11) 113.4237 estimate D2E/DX2 ! ! A10 A(4,3,11) 123.2432 estimate D2E/DX2 ! ! A11 A(1,5,6) 109.6284 estimate D2E/DX2 ! ! A12 A(1,5,7) 110.8408 estimate D2E/DX2 ! ! A13 A(1,5,8) 110.6876 estimate D2E/DX2 ! ! A14 A(6,5,7) 108.4787 estimate D2E/DX2 ! ! A15 A(6,5,8) 108.5021 estimate D2E/DX2 ! ! A16 A(7,5,8) 108.6394 estimate D2E/DX2 ! ! A17 L(3,11,12,10,-1) 179.9986 estimate D2E/DX2 ! ! A18 L(11,12,13,7,-1) 180.5543 estimate D2E/DX2 ! ! A19 L(3,11,12,10,-2) 179.0675 estimate D2E/DX2 ! ! A20 L(11,12,13,7,-2) 180.2301 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.7508 estimate D2E/DX2 ! ! D2 D(9,1,2,3) -58.8655 estimate D2E/DX2 ! ! D3 D(10,1,2,3) 59.4285 estimate D2E/DX2 ! ! D4 D(2,1,5,6) 179.7669 estimate D2E/DX2 ! ! D5 D(2,1,5,7) -60.5084 estimate D2E/DX2 ! ! D6 D(2,1,5,8) 60.1095 estimate D2E/DX2 ! ! D7 D(9,1,5,6) 60.8701 estimate D2E/DX2 ! ! D8 D(9,1,5,7) -179.4053 estimate D2E/DX2 ! ! D9 D(9,1,5,8) -58.7874 estimate D2E/DX2 ! ! D10 D(10,1,5,6) -61.0067 estimate D2E/DX2 ! ! D11 D(10,1,5,7) 58.7179 estimate D2E/DX2 ! ! D12 D(10,1,5,8) 179.3358 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 90.0 estimate D2E/DX2 ! ! D14 D(1,2,3,11) -92.3731 estimate D2E/DX2 ! ! D15 D(2,3,4,11) 177.3963 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= 57 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.081509 1.023517 1.024835 3 6 0 1.233583 1.042242 1.755388 4 8 0 2.199389 1.682131 1.445223 5 6 0 -1.333472 0.144879 -0.696482 6 1 0 -1.422911 -0.612101 -1.479022 7 1 0 -2.155845 0.012618 0.008196 8 1 0 -1.423175 1.130164 -1.156063 9 1 0 0.832471 0.140967 -0.694521 10 1 0 0.095531 -0.981815 0.474912 11 6 0 1.157757 0.257108 2.970672 12 6 0 1.110647 -0.399660 3.973621 13 1 0 1.076437 -0.975784 4.867418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450696 0.000000 3 C 2.385243 1.364307 0.000000 4 O 3.123387 2.257413 1.199350 0.000000 5 C 1.511365 2.395226 3.661516 4.408078 0.000000 6 H 2.141693 3.347809 4.500580 5.189968 1.092422 7 H 2.155898 2.657296 3.949814 4.880613 1.091037 8 H 2.153875 2.651747 3.942416 4.493810 1.090893 9 H 1.093270 2.073409 2.641068 2.970211 2.165947 10 H 1.094819 2.079415 2.651714 3.530486 2.164175 11 C 3.198656 2.352015 1.448827 2.332956 4.434731 12 C 4.145230 3.432185 2.648538 3.451378 5.299066 13 H 5.079629 4.444382 3.712392 4.476265 6.166079 6 7 8 9 10 6 H 0.000000 7 H 1.771802 0.000000 8 H 1.771945 1.772347 0.000000 9 H 2.503857 3.072510 2.505887 0.000000 10 H 2.502042 2.505078 3.070342 1.780813 0.000000 11 C 5.216814 4.451516 4.945036 3.681432 2.981958 12 C 6.016258 5.154080 5.922354 4.707569 3.689218 13 H 6.830542 5.919174 6.853131 5.678188 4.500702 11 12 13 11 C 0.000000 12 C 1.199779 0.000000 13 H 2.263687 1.063937 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437077 -0.143151 0.523164 2 8 0 0.502338 0.210267 -0.528443 3 6 0 -0.733022 0.614543 -0.113980 4 8 0 -1.007425 1.758594 0.119026 5 6 0 2.736863 -0.554371 -0.129276 6 1 0 3.464574 -0.823216 0.639844 7 1 0 2.588223 -1.416521 -0.781169 8 1 0 3.146437 0.264591 -0.722233 9 1 0 1.571500 0.727008 1.171233 10 1 0 1.011357 -0.962364 1.111620 11 6 0 -1.695970 -0.465098 -0.035193 12 6 0 -2.498750 -1.353084 0.045403 13 1 0 -3.218582 -2.133414 0.115332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8415168 1.6546759 1.3136169 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 239 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3249967004 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.01D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.617689112 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0039 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16237 -19.14191 -10.33746 -10.24555 -10.20727 Alpha occ. eigenvalues -- -10.20393 -10.17742 -1.11683 -1.04259 -0.80236 Alpha occ. eigenvalues -- -0.78132 -0.68094 -0.63894 -0.56924 -0.54449 Alpha occ. eigenvalues -- -0.50088 -0.48100 -0.47449 -0.41298 -0.40209 Alpha occ. eigenvalues -- -0.38898 -0.36853 -0.33025 -0.32125 -0.31506 Alpha occ. eigenvalues -- -0.28986 Alpha virt. eigenvalues -- -0.07704 0.00117 0.00426 0.01137 0.02472 Alpha virt. eigenvalues -- 0.03369 0.03569 0.05206 0.05785 0.07148 Alpha virt. eigenvalues -- 0.07298 0.07525 0.07835 0.09427 0.10275 Alpha virt. eigenvalues -- 0.11889 0.12339 0.13044 0.14298 0.14624 Alpha virt. eigenvalues -- 0.14825 0.15638 0.16408 0.18138 0.18900 Alpha virt. eigenvalues -- 0.19687 0.20137 0.22249 0.22787 0.24253 Alpha virt. eigenvalues -- 0.25575 0.27412 0.27630 0.28878 0.29929 Alpha virt. eigenvalues -- 0.30762 0.32257 0.32641 0.34790 0.36348 Alpha virt. eigenvalues -- 0.38006 0.38817 0.40571 0.43097 0.46079 Alpha virt. eigenvalues -- 0.47353 0.48706 0.49058 0.52441 0.52884 Alpha virt. eigenvalues -- 0.54514 0.56577 0.56798 0.57431 0.59006 Alpha virt. eigenvalues -- 0.60210 0.61518 0.62792 0.64964 0.65866 Alpha virt. eigenvalues -- 0.67045 0.68149 0.69307 0.69806 0.70973 Alpha virt. eigenvalues -- 0.74668 0.75722 0.78252 0.81736 0.82783 Alpha virt. eigenvalues -- 0.84257 0.87474 0.88252 0.91199 0.91932 Alpha virt. eigenvalues -- 0.94682 0.96575 1.01290 1.01409 1.02910 Alpha virt. eigenvalues -- 1.06244 1.08010 1.08632 1.13742 1.15026 Alpha virt. eigenvalues -- 1.18035 1.18387 1.19189 1.20930 1.23170 Alpha virt. eigenvalues -- 1.26882 1.29666 1.33590 1.36960 1.37587 Alpha virt. eigenvalues -- 1.42347 1.44682 1.49920 1.53928 1.55930 Alpha virt. eigenvalues -- 1.59432 1.64542 1.67873 1.71367 1.72527 Alpha virt. eigenvalues -- 1.74746 1.77410 1.80211 1.85336 1.94233 Alpha virt. eigenvalues -- 2.01438 2.03800 2.06452 2.09119 2.09224 Alpha virt. eigenvalues -- 2.14148 2.15654 2.20832 2.21410 2.26479 Alpha virt. eigenvalues -- 2.27056 2.30229 2.34738 2.38921 2.44557 Alpha virt. eigenvalues -- 2.46203 2.49352 2.53829 2.61403 2.65884 Alpha virt. eigenvalues -- 2.66424 2.68136 2.74256 2.76918 2.78444 Alpha virt. eigenvalues -- 2.81974 2.90332 2.95513 2.97647 3.00431 Alpha virt. eigenvalues -- 3.03705 3.13718 3.16489 3.17894 3.20467 Alpha virt. eigenvalues -- 3.23131 3.23479 3.24107 3.26603 3.30573 Alpha virt. eigenvalues -- 3.31662 3.35454 3.37842 3.39254 3.40949 Alpha virt. eigenvalues -- 3.42102 3.42669 3.47388 3.49079 3.50763 Alpha virt. eigenvalues -- 3.55838 3.58012 3.59047 3.61163 3.64892 Alpha virt. eigenvalues -- 3.75886 3.85767 3.89566 3.95791 4.02966 Alpha virt. eigenvalues -- 4.15315 4.19124 4.22076 4.22908 4.48123 Alpha virt. eigenvalues -- 4.78131 5.06662 5.14710 5.23676 5.34355 Alpha virt. eigenvalues -- 5.70760 6.05383 6.79466 6.84765 6.94025 Alpha virt. eigenvalues -- 6.99365 7.06587 7.13278 7.20375 7.26043 Alpha virt. eigenvalues -- 7.32259 7.52958 23.48599 23.89205 24.00109 Alpha virt. eigenvalues -- 24.14770 24.72712 49.97124 49.99960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987326 0.242714 -0.026599 -0.012391 0.151863 -0.040861 2 O 0.242714 8.192234 0.342585 -0.019239 -0.130086 0.010197 3 C -0.026599 0.342585 6.511556 0.432309 -0.087445 0.002329 4 O -0.012391 -0.019239 0.432309 8.037503 0.004965 0.000118 5 C 0.151863 -0.130086 -0.087445 0.004965 5.236354 0.406613 6 H -0.040861 0.010197 0.002329 0.000118 0.406613 0.558166 7 H -0.046418 0.000728 -0.005093 0.000027 0.423286 -0.027339 8 H -0.043421 -0.001195 -0.004844 -0.000045 0.419818 -0.026686 9 H 0.437579 -0.048969 0.020161 -0.000263 -0.052010 -0.003221 10 H 0.408028 -0.048151 -0.041981 0.004263 -0.030349 -0.002960 11 C -0.029439 -0.151664 0.518563 -0.158722 0.054992 -0.000657 12 C 0.001892 -0.005117 -1.864999 0.079017 -0.022507 -0.000994 13 H 0.000035 -0.000228 -0.030603 -0.000219 -0.000048 0.000000 7 8 9 10 11 12 1 C -0.046418 -0.043421 0.437579 0.408028 -0.029439 0.001892 2 O 0.000728 -0.001195 -0.048969 -0.048151 -0.151664 -0.005117 3 C -0.005093 -0.004844 0.020161 -0.041981 0.518563 -1.864999 4 O 0.000027 -0.000045 -0.000263 0.004263 -0.158722 0.079017 5 C 0.423286 0.419818 -0.052010 -0.030349 0.054992 -0.022507 6 H -0.027339 -0.026686 -0.003221 -0.002960 -0.000657 -0.000994 7 H 0.553277 -0.029317 0.007477 -0.008224 0.003354 -0.000312 8 H -0.029317 0.547459 -0.007235 0.007501 0.003696 0.001604 9 H 0.007477 -0.007235 0.579718 -0.050820 -0.005627 -0.006924 10 H -0.008224 0.007501 -0.050820 0.600668 0.024822 0.021342 11 C 0.003354 0.003696 -0.005627 0.024822 6.362134 -1.465959 12 C -0.000312 0.001604 -0.006924 0.021342 -1.465959 9.557081 13 H -0.000001 0.000000 -0.000003 0.000046 -0.173639 0.592005 13 1 C 0.000035 2 O -0.000228 3 C -0.030603 4 O -0.000219 5 C -0.000048 6 H 0.000000 7 H -0.000001 8 H 0.000000 9 H -0.000003 10 H 0.000046 11 C -0.173639 12 C 0.592005 13 H 0.454321 Mulliken charges: 1 1 C -0.030309 2 O -0.383809 3 C 0.234062 4 O -0.367321 5 C -0.375446 6 H 0.125295 7 H 0.128556 8 H 0.132666 9 H 0.130137 10 H 0.115815 11 C 1.018147 12 C -0.886129 13 H 0.158334 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215644 2 O -0.383809 3 C 0.234062 4 O -0.367321 5 C 0.011071 11 C 1.018147 12 C -0.727795 Electronic spatial extent (au): = 898.0831 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9363 Y= -3.1560 Z= 0.9933 Tot= 3.4385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5002 YY= -43.2920 ZZ= -41.7991 XY= 6.1595 XZ= 1.6047 YZ= -0.8012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3636 YY= -3.4283 ZZ= -1.9353 XY= 6.1595 XZ= 1.6047 YZ= -0.8012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3132 YYY= -9.9123 ZZZ= -0.5109 XYY= -4.8472 XXY= -18.6583 XXZ= 0.9676 XZZ= 3.1983 YZZ= 3.6811 YYZ= -0.4763 XYZ= 1.9035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -797.9727 YYYY= -274.8582 ZZZZ= -82.6490 XXXY= 60.1521 XXXZ= 0.5410 YYYX= 31.5003 YYYZ= -2.0617 ZZZX= 1.2136 ZZZY= -0.0141 XXYY= -151.0983 XXZZ= -160.6626 YYZZ= -58.4038 XXYZ= -5.5450 YYXZ= -1.4821 ZZXY= -4.9545 N-N= 2.723249967004D+02 E-N=-1.350245247719D+03 KE= 3.432925356860D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000149509 0.000265276 -0.000256012 2 8 -0.000128522 -0.000595447 0.000248387 3 6 -0.000203874 0.000742848 0.000291452 4 8 0.000183298 -0.000410500 -0.000277595 5 6 0.000002002 -0.000005407 -0.000005824 6 1 -0.000000998 0.000003531 0.000001464 7 1 -0.000000592 0.000000174 0.000002241 8 1 -0.000002475 0.000001149 -0.000003278 9 1 -0.000000446 0.000000794 0.000000307 10 1 0.000000228 -0.000000467 -0.000002865 11 6 0.000005312 -0.000004532 0.000002592 12 6 -0.000003515 0.000002034 -0.000000890 13 1 0.000000071 0.000000547 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742848 RMS 0.000199276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000646887 RMS 0.000117525 Search for a saddle point. Step number 1 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00616 0.01021 0.02164 0.03712 0.05410 Eigenvalues --- 0.05733 0.05764 0.05868 0.11229 0.13591 Eigenvalues --- 0.14855 0.16000 0.16000 0.16000 0.21974 Eigenvalues --- 0.24155 0.24991 0.25000 0.25040 0.31213 Eigenvalues --- 0.34262 0.34437 0.34534 0.34692 0.34710 Eigenvalues --- 0.38007 0.38154 0.38399 0.52084 0.68713 Eigenvalues --- 0.89240 1.04934 1.05150 Eigenvectors required to have negative eigenvalues: D11 D8 D5 D12 D9 1 0.33333 0.33333 0.33333 0.33333 0.33333 D6 D10 D7 D4 A20 1 0.33333 0.33333 0.33333 0.33333 -0.00113 RFO step: Lambda0=6.156073717D-03 Lambda=-2.70411892D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01626678 RMS(Int)= 0.00012416 Iteration 2 RMS(Cart)= 0.00013481 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74142 -0.00001 0.00000 -0.00002 -0.00002 2.74139 R2 2.85607 0.00000 0.00000 0.00001 0.00001 2.85608 R3 2.06598 -0.00000 0.00000 -0.00000 -0.00000 2.06598 R4 2.06891 -0.00000 0.00000 -0.00000 -0.00000 2.06890 R5 2.57817 -0.00000 0.00000 -0.00001 -0.00001 2.57816 R6 2.26644 0.00000 0.00000 0.00000 0.00000 2.26644 R7 2.73789 0.00000 0.00000 0.00001 0.00001 2.73789 R8 2.06438 -0.00000 0.00000 -0.00001 -0.00001 2.06437 R9 2.06176 0.00000 0.00000 0.00000 0.00000 2.06177 R10 2.06149 0.00000 0.00000 0.00001 0.00001 2.06150 R11 2.26725 -0.00000 0.00000 -0.00000 -0.00000 2.26725 R12 2.01055 -0.00000 0.00000 -0.00000 -0.00000 2.01055 A1 1.88335 0.00001 0.00000 0.00003 0.00003 1.88338 A2 1.89128 -0.00000 0.00000 -0.00002 -0.00002 1.89126 A3 1.89797 0.00000 0.00000 0.00003 0.00003 1.89799 A4 1.94627 -0.00000 0.00000 -0.00002 -0.00002 1.94625 A5 1.94212 -0.00000 0.00000 -0.00000 -0.00000 1.94212 A6 1.90155 0.00000 0.00000 -0.00001 -0.00001 1.90154 A7 2.02129 0.00004 0.00000 0.00017 0.00017 2.02147 A8 2.15178 0.00000 0.00000 0.00010 0.00009 2.15187 A9 1.97962 -0.00001 0.00000 0.00005 0.00004 1.97966 A10 2.15100 0.00001 0.00000 0.00014 0.00013 2.15113 A11 1.91338 0.00000 0.00000 0.00001 0.00001 1.91339 A12 1.93454 -0.00000 0.00000 -0.00002 -0.00002 1.93452 A13 1.93186 0.00000 0.00000 0.00003 0.00003 1.93189 A14 1.89331 0.00000 0.00000 0.00000 0.00000 1.89331 A15 1.89372 -0.00000 0.00000 -0.00002 -0.00002 1.89370 A16 1.89611 -0.00000 0.00000 -0.00000 -0.00000 1.89611 A17 3.14157 -0.00000 0.00000 0.00010 0.00010 3.14167 A18 3.15127 0.00000 0.00000 -0.00002 -0.00002 3.15125 A19 3.12532 0.00001 0.00000 0.00010 0.00010 3.12541 A20 3.14561 0.00000 0.00000 0.00010 0.00010 3.14571 D1 -3.13724 0.00000 0.00000 -0.00002 -0.00002 -3.13726 D2 -1.02740 -0.00000 0.00000 -0.00003 -0.00003 -1.02743 D3 1.03722 -0.00000 0.00000 -0.00005 -0.00005 1.03718 D4 3.13753 -0.00000 0.00000 -0.01143 -0.01143 3.12609 D5 -1.05607 -0.00000 0.00000 -0.01144 -0.01144 -1.06751 D6 1.04911 -0.00000 0.00000 -0.01143 -0.01143 1.03768 D7 1.06238 -0.00000 0.00000 -0.01141 -0.01141 1.05097 D8 -3.13121 -0.00000 0.00000 -0.01142 -0.01142 3.14056 D9 -1.02603 -0.00000 0.00000 -0.01141 -0.01141 -1.03745 D10 -1.06477 0.00000 0.00000 -0.01138 -0.01138 -1.07615 D11 1.02482 0.00000 0.00000 -0.01139 -0.01139 1.01343 D12 3.13000 0.00000 0.00000 -0.01138 -0.01138 3.11862 D13 1.57080 -0.00065 0.00000 -0.02703 -0.02703 1.54377 D14 -1.61221 -0.00035 0.00000 -0.01913 -0.01913 -1.63134 D15 3.09615 0.00032 0.00000 0.00867 0.00867 3.10482 Item Value Threshold Converged? Maximum Force 0.000647 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.041390 0.001800 NO RMS Displacement 0.016268 0.001200 NO Predicted change in Energy=-9.919535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001010 0.001251 -0.005671 2 8 0 0.080337 1.015778 1.028217 3 6 0 1.234284 1.033785 1.755820 4 8 0 2.205325 1.660228 1.434743 5 6 0 -1.335141 0.145756 -0.697094 6 1 0 -1.418246 -0.596940 -1.493882 7 1 0 -2.154829 -0.008455 0.006253 8 1 0 -1.435793 1.138701 -1.137533 9 1 0 0.830786 0.152735 -0.701202 10 1 0 0.102807 -0.984367 0.459966 11 6 0 1.157495 0.257733 2.976867 12 6 0 1.109480 -0.391355 3.984760 13 1 0 1.074405 -0.960583 4.882931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450683 0.000000 3 C 2.385359 1.364303 0.000000 4 O 3.112234 2.257467 1.199351 0.000000 5 C 1.511372 2.395248 3.661601 4.401506 0.000000 6 H 2.141703 3.347775 4.500638 5.177057 1.092417 7 H 2.155893 2.662598 3.953901 4.882216 1.091039 8 H 2.153905 2.646551 3.938503 4.488467 1.090897 9 H 1.093269 2.073380 2.641214 2.953668 2.165941 10 H 1.094817 2.079422 2.651870 3.516342 2.164177 11 C 3.209170 2.352050 1.448831 2.333043 4.441144 12 C 4.160095 3.432245 2.648542 3.451443 5.308900 13 H 5.096639 4.444434 3.712397 4.476341 6.177910 6 7 8 9 10 6 H 0.000000 7 H 1.771800 0.000000 8 H 1.771932 1.772350 0.000000 9 H 2.499699 3.072518 2.509958 0.000000 10 H 2.506237 2.501036 3.070295 1.780805 0.000000 11 C 5.229962 4.457229 4.942624 3.694043 2.998328 12 C 6.037151 5.160508 5.920927 4.725669 3.713385 13 H 6.856332 5.925916 6.852304 5.699242 4.528486 11 12 13 11 C 0.000000 12 C 1.199778 0.000000 13 H 2.263686 1.063937 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.441453 -0.133851 0.523167 2 8 0 0.500906 0.197174 -0.530529 3 6 0 -0.731793 0.611568 -0.118152 4 8 0 -0.996571 1.757455 0.116960 5 6 0 2.737144 -0.560486 -0.127535 6 1 0 3.472786 -0.801821 0.643156 7 1 0 2.586374 -1.443541 -0.750309 8 1 0 3.137989 0.240783 -0.749909 9 1 0 1.580290 0.750253 1.151119 10 1 0 1.018543 -0.939522 1.131990 11 6 0 -1.701913 -0.461258 -0.034350 12 6 0 -2.510702 -1.343414 0.050082 13 1 0 -3.235805 -2.118551 0.123230 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8648343 1.6496862 1.3124224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 239 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3016362152 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.01D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385250/Gau-428308.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.003391 -0.000317 0.001345 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.617719446 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000397264 0.000509113 -0.000601007 2 8 -0.000535455 -0.000762490 0.000903867 3 6 0.000114666 0.000041502 -0.000359439 4 8 0.000279934 -0.000203669 -0.000143121 5 6 -0.000039302 -0.000052043 0.000086020 6 1 -0.000009708 -0.000024274 0.000025304 7 1 -0.000034825 0.000057306 -0.000017953 8 1 0.000052192 -0.000010883 -0.000035000 9 1 -0.000003355 -0.000001327 0.000021068 10 1 0.000001461 0.000030508 0.000016049 11 6 -0.000237379 0.000420320 0.000124909 12 6 0.000003670 0.000020080 -0.000003470 13 1 0.000010838 -0.000024143 -0.000017227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903867 RMS 0.000278331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000901093 RMS 0.000186011 Search for a saddle point. Step number 2 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01089 0.01023 0.01171 0.03837 0.05407 Eigenvalues --- 0.05733 0.05764 0.05867 0.11229 0.13589 Eigenvalues --- 0.14855 0.15992 0.16000 0.16000 0.21974 Eigenvalues --- 0.24152 0.24920 0.24993 0.25034 0.31213 Eigenvalues --- 0.34261 0.34437 0.34534 0.34692 0.34710 Eigenvalues --- 0.38007 0.38154 0.38384 0.52080 0.68703 Eigenvalues --- 0.89238 1.04934 1.05125 Eigenvectors required to have negative eigenvalues: D14 D13 D10 D7 D11 1 0.67700 0.63402 0.13580 0.13118 0.12855 D12 D8 D9 D4 D5 1 0.12705 0.12394 0.12244 0.11441 0.10717 RFO step: Lambda0=1.085487007D-04 Lambda=-2.32916813D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04059589 RMS(Int)= 0.00072897 Iteration 2 RMS(Cart)= 0.00083193 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74139 -0.00002 0.00000 0.00005 0.00005 2.74145 R2 2.85608 -0.00000 0.00000 0.00001 0.00001 2.85609 R3 2.06598 -0.00002 0.00000 0.00006 0.00006 2.06604 R4 2.06890 -0.00002 0.00000 0.00008 0.00008 2.06898 R5 2.57816 -0.00006 0.00000 0.00016 0.00016 2.57832 R6 2.26644 0.00016 0.00000 -0.00020 -0.00020 2.26625 R7 2.73789 -0.00012 0.00000 0.00042 0.00042 2.73831 R8 2.06437 -0.00000 0.00000 0.00000 0.00000 2.06437 R9 2.06177 0.00001 0.00000 -0.00002 -0.00002 2.06174 R10 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 R11 2.26725 -0.00002 0.00000 0.00002 0.00002 2.26727 R12 2.01055 -0.00000 0.00000 0.00001 0.00001 2.01056 A1 1.88338 -0.00000 0.00000 0.00004 0.00004 1.88342 A2 1.89126 0.00004 0.00000 -0.00075 -0.00075 1.89051 A3 1.89799 -0.00006 0.00000 0.00113 0.00113 1.89912 A4 1.94625 0.00001 0.00000 -0.00045 -0.00045 1.94580 A5 1.94212 0.00002 0.00000 0.00011 0.00011 1.94223 A6 1.90154 -0.00000 0.00000 -0.00006 -0.00006 1.90148 A7 2.02147 -0.00013 0.00000 0.00068 0.00068 2.02214 A8 2.15187 0.00020 0.00000 -0.00100 -0.00101 2.15087 A9 1.97966 -0.00021 0.00000 0.00111 0.00111 1.98077 A10 2.15113 0.00000 0.00000 0.00001 0.00001 2.15115 A11 1.91339 -0.00001 0.00000 0.00012 0.00012 1.91351 A12 1.93452 0.00008 0.00000 -0.00079 -0.00079 1.93374 A13 1.93189 -0.00006 0.00000 0.00061 0.00061 1.93250 A14 1.89331 -0.00002 0.00000 -0.00006 -0.00006 1.89325 A15 1.89370 0.00002 0.00000 0.00011 0.00011 1.89381 A16 1.89611 -0.00001 0.00000 0.00001 0.00001 1.89612 A17 3.14167 -0.00006 0.00000 -0.00004 -0.00004 3.14163 A18 3.15125 -0.00001 0.00000 0.00024 0.00024 3.15148 A19 3.12541 -0.00008 0.00000 -0.00009 -0.00009 3.12532 A20 3.14571 -0.00005 0.00000 -0.00001 -0.00001 3.14569 D1 -3.13726 0.00000 0.00000 -0.00199 -0.00199 -3.13925 D2 -1.02743 0.00004 0.00000 -0.00294 -0.00294 -1.03037 D3 1.03718 0.00002 0.00000 -0.00281 -0.00281 1.03437 D4 3.12609 0.00005 0.00000 0.02514 0.02514 -3.13196 D5 -1.06751 0.00008 0.00000 0.02464 0.02464 -1.04286 D6 1.03768 0.00008 0.00000 0.02454 0.02454 1.06222 D7 1.05097 0.00000 0.00000 0.02630 0.02630 1.07727 D8 3.14056 0.00002 0.00000 0.02580 0.02580 -3.11683 D9 -1.03745 0.00003 0.00000 0.02570 0.02570 -1.01175 D10 -1.07615 -0.00001 0.00000 0.02661 0.02661 -1.04954 D11 1.01343 0.00001 0.00000 0.02612 0.02612 1.03955 D12 3.11862 0.00001 0.00000 0.02601 0.02601 -3.13856 D13 1.54377 -0.00078 0.00000 0.05194 0.05194 1.59571 D14 -1.63134 -0.00090 0.00000 0.05577 0.05577 -1.57558 D15 3.10482 -0.00014 0.00000 0.00421 0.00421 3.10903 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.094444 0.001800 NO RMS Displacement 0.040641 0.001200 NO Predicted change in Energy= 4.314176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001553 -0.000424 0.010550 2 8 0 0.082486 1.039210 1.018846 3 6 0 1.229570 1.060737 1.757283 4 8 0 2.193595 1.707038 1.455383 5 6 0 -1.330307 0.142860 -0.695238 6 1 0 -1.427489 -0.634819 -1.456259 7 1 0 -2.156470 0.041522 0.010116 8 1 0 -1.405493 1.115826 -1.182828 9 1 0 0.835220 0.124117 -0.681988 10 1 0 0.084874 -0.975552 0.500827 11 6 0 1.156353 0.258185 2.961567 12 6 0 1.111565 -0.412870 3.955132 13 1 0 1.079570 -1.001566 4.840786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450710 0.000000 3 C 2.385959 1.364388 0.000000 4 O 3.133950 2.256843 1.199247 0.000000 5 C 1.511376 2.395311 3.662012 4.414715 0.000000 6 H 2.141794 3.347916 4.501302 5.203287 1.092419 7 H 2.155326 2.650630 3.944193 4.877069 1.091027 8 H 2.154348 2.658444 3.948524 4.501458 1.090898 9 H 1.093301 2.072881 2.642500 2.986499 2.165649 10 H 1.094858 2.080291 2.652448 3.543186 2.164291 11 C 3.180585 2.353158 1.449052 2.333161 4.423687 12 C 4.119329 3.433557 2.648771 3.451601 5.281811 13 H 5.049979 4.445916 3.712625 4.476443 6.145306 6 7 8 9 10 6 H 0.000000 7 H 1.771752 0.000000 8 H 1.772006 1.772346 0.000000 9 H 2.509050 3.071813 2.501024 0.000000 10 H 2.496703 2.509753 3.070790 1.780826 0.000000 11 C 5.195275 4.442162 4.947183 3.660136 2.953881 12 C 5.981573 5.142925 5.922088 4.676281 3.647318 13 H 6.787682 5.907230 6.851483 5.641622 4.452566 11 12 13 11 C 0.000000 12 C 1.199789 0.000000 13 H 2.263699 1.063940 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428048 -0.156565 0.521928 2 8 0 0.505202 0.231110 -0.528131 3 6 0 -0.735912 0.620083 -0.115955 4 8 0 -1.020545 1.759309 0.127644 5 6 0 2.735143 -0.546941 -0.128738 6 1 0 3.449695 -0.854186 0.638332 7 1 0 2.590615 -1.378825 -0.819694 8 1 0 3.158587 0.294181 -0.679437 9 1 0 1.555415 0.692889 1.198325 10 1 0 0.996336 -0.993756 1.080005 11 6 0 -1.686965 -0.470457 -0.038684 12 6 0 -2.479790 -1.367449 0.040855 13 1 0 -3.191053 -2.155678 0.109923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8035503 1.6637292 1.3165421 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 239 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3909859643 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.02D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385250/Gau-428308.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999960 -0.008305 0.000884 -0.003180 Ang= -1.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.617667088 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094923 0.000087736 -0.000016905 2 8 -0.000087875 0.000201778 0.000199951 3 6 0.000221292 -0.000927873 -0.000695559 4 8 -0.000125711 0.000296019 0.000232568 5 6 -0.000019302 0.000031746 0.000030257 6 1 0.000035134 0.000029551 -0.000029137 7 1 -0.000023764 -0.000057363 -0.000008669 8 1 -0.000024566 0.000009385 0.000056035 9 1 0.000028734 -0.000053622 0.000005544 10 1 -0.000014597 0.000061038 0.000063784 11 6 -0.000065408 0.000307804 0.000180696 12 6 -0.000021447 0.000025990 -0.000013988 13 1 0.000002586 -0.000012190 -0.000004577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927873 RMS 0.000215703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532784 RMS 0.000104959 Search for a saddle point. Step number 3 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00993 0.01019 0.01207 0.04574 0.05413 Eigenvalues --- 0.05734 0.05766 0.05867 0.11232 0.13590 Eigenvalues --- 0.14855 0.15992 0.16000 0.16001 0.21975 Eigenvalues --- 0.24159 0.24921 0.24998 0.25056 0.31213 Eigenvalues --- 0.34262 0.34437 0.34534 0.34693 0.34710 Eigenvalues --- 0.38007 0.38179 0.38386 0.52108 0.68703 Eigenvalues --- 0.89238 1.04934 1.05125 Eigenvectors required to have negative eigenvalues: D13 D14 D10 D7 D11 1 0.67754 0.64594 0.12668 0.12449 0.11895 D12 D8 D9 D4 D5 1 0.11808 0.11675 0.11589 0.10824 0.10050 RFO step: Lambda0=1.368042556D-06 Lambda=-9.58401135D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00344073 RMS(Int)= 0.00001332 Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74145 -0.00015 0.00000 -0.00036 -0.00036 2.74108 R2 2.85609 0.00001 0.00000 0.00002 0.00002 2.85611 R3 2.06604 0.00001 0.00000 0.00005 0.00005 2.06609 R4 2.06898 -0.00003 0.00000 -0.00006 -0.00006 2.06892 R5 2.57832 -0.00016 0.00000 -0.00025 -0.00025 2.57807 R6 2.26625 -0.00000 0.00000 -0.00004 -0.00004 2.26621 R7 2.73831 -0.00004 0.00000 -0.00001 -0.00001 2.73830 R8 2.06437 -0.00000 0.00000 -0.00001 -0.00001 2.06436 R9 2.06174 0.00002 0.00000 0.00004 0.00004 2.06178 R10 2.06150 -0.00001 0.00000 -0.00004 -0.00004 2.06146 R11 2.26727 -0.00002 0.00000 -0.00002 -0.00002 2.26726 R12 2.01056 0.00000 0.00000 0.00001 0.00001 2.01056 A1 1.88342 -0.00003 0.00000 -0.00016 -0.00016 1.88327 A2 1.89051 -0.00000 0.00000 -0.00017 -0.00017 1.89033 A3 1.89912 -0.00002 0.00000 -0.00010 -0.00010 1.89902 A4 1.94580 0.00005 0.00000 0.00035 0.00035 1.94615 A5 1.94223 0.00001 0.00000 0.00006 0.00006 1.94229 A6 1.90148 -0.00001 0.00000 0.00000 0.00000 1.90149 A7 2.02214 -0.00015 0.00000 -0.00044 -0.00044 2.02171 A8 2.15087 0.00002 0.00000 -0.00021 -0.00023 2.15064 A9 1.98077 0.00002 0.00000 0.00023 0.00021 1.98097 A10 2.15115 -0.00006 0.00000 -0.00031 -0.00033 2.15081 A11 1.91351 -0.00003 0.00000 -0.00014 -0.00014 1.91336 A12 1.93374 0.00002 0.00000 -0.00001 -0.00001 1.93372 A13 1.93250 0.00000 0.00000 0.00015 0.00015 1.93266 A14 1.89325 -0.00000 0.00000 -0.00004 -0.00004 1.89321 A15 1.89381 0.00001 0.00000 0.00006 0.00006 1.89387 A16 1.89612 -0.00001 0.00000 -0.00002 -0.00002 1.89611 A17 3.14163 -0.00004 0.00000 -0.00016 -0.00016 3.14146 A18 3.15148 -0.00001 0.00000 -0.00003 -0.00003 3.15145 A19 3.12532 0.00002 0.00000 0.00009 0.00009 3.12541 A20 3.14569 -0.00002 0.00000 -0.00007 -0.00007 3.14563 D1 -3.13925 -0.00003 0.00000 -0.00241 -0.00241 3.14153 D2 -1.03037 0.00001 0.00000 -0.00218 -0.00218 -1.03255 D3 1.03437 -0.00002 0.00000 -0.00233 -0.00233 1.03204 D4 -3.13196 -0.00003 0.00000 -0.00018 -0.00018 -3.13214 D5 -1.04286 -0.00003 0.00000 -0.00034 -0.00034 -1.04320 D6 1.06222 -0.00002 0.00000 -0.00026 -0.00026 1.06195 D7 1.07727 -0.00003 0.00000 -0.00008 -0.00008 1.07719 D8 -3.11683 -0.00003 0.00000 -0.00023 -0.00023 -3.11706 D9 -1.01175 -0.00003 0.00000 -0.00015 -0.00015 -1.01190 D10 -1.04954 -0.00006 0.00000 -0.00037 -0.00037 -1.04991 D11 1.03955 -0.00006 0.00000 -0.00052 -0.00052 1.03903 D12 -3.13856 -0.00005 0.00000 -0.00045 -0.00045 -3.13900 D13 1.59571 0.00017 0.00000 0.01398 0.01398 1.60969 D14 -1.57558 -0.00032 0.00000 0.00299 0.00299 -1.57259 D15 3.10903 -0.00053 0.00000 -0.01205 -0.01205 3.09698 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.012628 0.001800 NO RMS Displacement 0.003447 0.001200 NO Predicted change in Energy=-4.107806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001116 -0.000905 0.010651 2 8 0 0.084983 1.040682 1.016476 3 6 0 1.231568 1.060191 1.755496 4 8 0 2.192680 1.713721 1.460017 5 6 0 -1.330364 0.142584 -0.694192 6 1 0 -1.429033 -0.636511 -1.453563 7 1 0 -2.156005 0.043447 0.012120 8 1 0 -1.405028 1.114659 -1.183589 9 1 0 0.835423 0.121162 -0.682647 10 1 0 0.084517 -0.974989 0.503068 11 6 0 1.156738 0.257376 2.959498 12 6 0 1.110443 -0.414035 3.952744 13 1 0 1.077115 -1.003117 4.838097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450518 0.000000 3 C 2.385356 1.364254 0.000000 4 O 3.139004 2.256567 1.199227 0.000000 5 C 1.511388 2.395031 3.661485 4.418249 0.000000 6 H 2.141696 3.347584 4.500629 5.208584 1.092414 7 H 2.155346 2.650517 3.943194 4.878246 1.091049 8 H 2.154452 2.658175 3.948776 4.504557 1.090878 9 H 1.093325 2.072606 2.642584 2.994895 2.165924 10 H 1.094827 2.080029 2.650710 3.548135 2.164322 11 C 3.178527 2.353202 1.449045 2.332930 4.421347 12 C 4.116593 3.433575 2.648756 3.451416 5.278388 13 H 5.046905 4.445923 3.712617 4.476284 6.141239 6 7 8 9 10 6 H 0.000000 7 H 1.771739 0.000000 8 H 1.772022 1.772338 0.000000 9 H 2.509212 3.072032 2.501520 0.000000 10 H 2.496759 2.509617 3.070861 1.780822 0.000000 11 C 5.192336 4.439264 4.945983 3.658827 2.949988 12 C 5.977172 5.138822 5.920001 4.674283 3.642452 13 H 6.782342 5.902408 6.848848 5.639241 4.447305 11 12 13 11 C 0.000000 12 C 1.199780 0.000000 13 H 2.263695 1.063945 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427990 -0.157674 0.522212 2 8 0 0.505622 0.235541 -0.525940 3 6 0 -0.735959 0.620374 -0.111733 4 8 0 -1.025602 1.759618 0.125699 5 6 0 2.734836 -0.545691 -0.130391 6 1 0 3.449180 -0.856867 0.635280 7 1 0 2.589826 -1.374375 -0.825115 8 1 0 3.158759 0.297642 -0.677284 9 1 0 1.555507 0.688499 1.202721 10 1 0 0.995659 -0.997284 1.076098 11 6 0 -1.684934 -0.472210 -0.037971 12 6 0 -2.475873 -1.371103 0.038702 13 1 0 -3.185454 -2.161063 0.105306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7965462 1.6651277 1.3165695 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 239 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3972025226 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.02D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385250/Gau-428308.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000690 0.000035 -0.000538 Ang= -0.10 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.617670380 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045432 0.000019562 0.000048558 2 8 0.000162197 0.000006892 -0.000155247 3 6 -0.000216848 0.000278661 0.000224838 4 8 0.000053616 -0.000072938 -0.000055400 5 6 -0.000009155 -0.000042149 -0.000004136 6 1 0.000015221 0.000037654 -0.000043899 7 1 -0.000004119 -0.000054961 -0.000009948 8 1 -0.000011774 0.000020246 0.000052895 9 1 -0.000005670 -0.000064297 -0.000027170 10 1 -0.000021579 0.000005904 0.000025885 11 6 0.000105370 -0.000151798 -0.000064863 12 6 -0.000018311 0.000002284 -0.000000362 13 1 -0.000003516 0.000014941 0.000008850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278661 RMS 0.000087526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170201 RMS 0.000042653 Search for a saddle point. Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01641 0.00924 0.01129 0.05399 0.05662 Eigenvalues --- 0.05736 0.05865 0.06024 0.11243 0.13590 Eigenvalues --- 0.14858 0.15993 0.16000 0.16008 0.21979 Eigenvalues --- 0.24168 0.24928 0.24997 0.25117 0.31214 Eigenvalues --- 0.34262 0.34437 0.34534 0.34693 0.34710 Eigenvalues --- 0.38007 0.38190 0.38391 0.52105 0.68734 Eigenvalues --- 0.89241 1.04934 1.05126 Eigenvectors required to have negative eigenvalues: D13 D14 D2 D3 D1 1 0.69552 0.68928 -0.07911 -0.07728 -0.07101 D10 D11 D12 D7 D8 1 0.06250 0.05800 0.05546 0.05306 0.04855 RFO step: Lambda0=3.928926846D-07 Lambda=-1.95794125D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301713 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74108 0.00003 0.00000 0.00007 0.00007 2.74115 R2 2.85611 0.00001 0.00000 0.00001 0.00001 2.85612 R3 2.06609 0.00001 0.00000 0.00000 0.00000 2.06609 R4 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 R5 2.57807 -0.00001 0.00000 -0.00001 -0.00001 2.57805 R6 2.26621 0.00002 0.00000 0.00004 0.00004 2.26625 R7 2.73830 0.00002 0.00000 -0.00001 -0.00001 2.73829 R8 2.06436 0.00000 0.00000 0.00000 0.00000 2.06437 R9 2.06178 0.00000 0.00000 0.00000 0.00000 2.06179 R10 2.06146 -0.00000 0.00000 -0.00001 -0.00001 2.06145 R11 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26725 R12 2.01056 -0.00000 0.00000 -0.00000 -0.00000 2.01056 A1 1.88327 0.00002 0.00000 0.00010 0.00010 1.88337 A2 1.89033 0.00000 0.00000 0.00017 0.00017 1.89050 A3 1.89902 0.00001 0.00000 -0.00001 -0.00001 1.89901 A4 1.94615 -0.00001 0.00000 -0.00002 -0.00002 1.94613 A5 1.94229 -0.00002 0.00000 -0.00016 -0.00016 1.94213 A6 1.90149 0.00000 0.00000 -0.00006 -0.00006 1.90142 A7 2.02171 0.00009 0.00000 0.00020 0.00020 2.02190 A8 2.15064 -0.00001 0.00000 0.00013 0.00013 2.15077 A9 1.98097 0.00003 0.00000 -0.00004 -0.00005 1.98093 A10 2.15081 -0.00002 0.00000 -0.00001 -0.00001 2.15080 A11 1.91336 0.00002 0.00000 0.00009 0.00009 1.91345 A12 1.93372 0.00000 0.00000 0.00013 0.00013 1.93385 A13 1.93266 -0.00002 0.00000 -0.00020 -0.00020 1.93246 A14 1.89321 -0.00001 0.00000 0.00001 0.00001 1.89322 A15 1.89387 -0.00000 0.00000 -0.00003 -0.00003 1.89384 A16 1.89611 0.00000 0.00000 -0.00000 -0.00000 1.89610 A17 3.14146 0.00004 0.00000 0.00005 0.00005 3.14152 A18 3.15145 0.00001 0.00000 0.00005 0.00005 3.15150 A19 3.12541 0.00008 0.00000 0.00006 0.00006 3.12548 A20 3.14563 0.00003 0.00000 0.00005 0.00005 3.14568 D1 3.14153 -0.00002 0.00000 -0.00163 -0.00163 3.13990 D2 -1.03255 -0.00002 0.00000 -0.00150 -0.00150 -1.03405 D3 1.03204 -0.00001 0.00000 -0.00148 -0.00148 1.03056 D4 -3.13214 -0.00004 0.00000 -0.00365 -0.00365 -3.13579 D5 -1.04320 -0.00003 0.00000 -0.00350 -0.00350 -1.04670 D6 1.06195 -0.00004 0.00000 -0.00355 -0.00355 1.05841 D7 1.07719 -0.00005 0.00000 -0.00391 -0.00391 1.07327 D8 -3.11706 -0.00004 0.00000 -0.00376 -0.00376 -3.12082 D9 -1.01190 -0.00005 0.00000 -0.00381 -0.00381 -1.01571 D10 -1.04991 -0.00003 0.00000 -0.00370 -0.00370 -1.05362 D11 1.03903 -0.00002 0.00000 -0.00355 -0.00355 1.03547 D12 -3.13900 -0.00003 0.00000 -0.00360 -0.00360 3.14058 D13 1.60969 -0.00001 0.00000 -0.00364 -0.00364 1.60605 D14 -1.57259 0.00014 0.00000 -0.00156 -0.00156 -1.57415 D15 3.09698 0.00017 0.00000 0.00228 0.00228 3.09926 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.009429 0.001800 NO RMS Displacement 0.003017 0.001200 NO Predicted change in Energy=-7.825188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000584 -0.000425 0.009694 2 8 0 0.085798 1.040551 1.016183 3 6 0 1.232280 1.059493 1.755365 4 8 0 2.194928 1.710183 1.458537 5 6 0 -1.330741 0.142322 -0.693601 6 1 0 -1.428032 -0.634046 -1.455941 7 1 0 -2.155676 0.038457 0.012859 8 1 0 -1.408074 1.116096 -1.179180 9 1 0 0.835069 0.122608 -0.684503 10 1 0 0.086293 -0.974782 0.501354 11 6 0 1.156397 0.257683 2.959966 12 6 0 1.109189 -0.412824 3.953777 13 1 0 1.075074 -1.001050 4.839668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450557 0.000000 3 C 2.385529 1.364247 0.000000 4 O 3.137770 2.256660 1.199247 0.000000 5 C 1.511395 2.395154 3.661655 4.418170 0.000000 6 H 2.141767 3.347739 4.500869 5.207248 1.092417 7 H 2.155445 2.652368 3.944247 4.879796 1.091051 8 H 2.154314 2.656498 3.947939 4.504677 1.090873 9 H 1.093326 2.072766 2.643574 2.993699 2.165919 10 H 1.094829 2.080052 2.650303 3.545643 2.164214 11 C 3.179518 2.353158 1.449042 2.332936 4.421280 12 C 4.117944 3.433523 2.648752 3.451407 5.278216 13 H 5.048459 4.445878 3.712611 4.476260 6.141035 6 7 8 9 10 6 H 0.000000 7 H 1.771751 0.000000 8 H 1.772003 1.772336 0.000000 9 H 2.507841 3.072125 2.502681 0.000000 10 H 2.498056 2.508327 3.070684 1.780783 0.000000 11 C 5.193716 4.438843 4.944281 3.661100 2.951079 12 C 5.979254 5.137492 5.917893 4.677122 3.644357 13 H 6.784904 5.900543 6.846522 5.642400 4.449646 11 12 13 11 C 0.000000 12 C 1.199779 0.000000 13 H 2.263692 1.063944 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428562 -0.155616 0.522278 2 8 0 0.505483 0.234807 -0.526345 3 6 0 -0.736088 0.620207 -0.112656 4 8 0 -1.025187 1.759430 0.125642 5 6 0 2.734527 -0.546944 -0.130127 6 1 0 3.450554 -0.852559 0.636214 7 1 0 2.588998 -1.380190 -0.819268 8 1 0 3.156703 0.293239 -0.683177 9 1 0 1.557435 0.692608 1.199974 10 1 0 0.996132 -0.993088 1.079319 11 6 0 -1.685160 -0.472222 -0.037930 12 6 0 -2.476215 -1.370953 0.039429 13 1 0 -3.185943 -2.160732 0.106588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7966669 1.6649785 1.3165528 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 239 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3938131590 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.02D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385250/Gau-428308.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000515 -0.000050 0.000047 Ang= 0.06 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.617671637 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018436 0.000008980 0.000028124 2 8 0.000081995 0.000028991 -0.000088946 3 6 -0.000091736 0.000057473 0.000052503 4 8 0.000002213 -0.000013000 -0.000010160 5 6 -0.000011422 -0.000016978 0.000016899 6 1 0.000021210 0.000029362 -0.000030320 7 1 -0.000003953 -0.000039476 -0.000011385 8 1 -0.000012077 0.000019333 0.000035052 9 1 -0.000000527 -0.000037756 -0.000009491 10 1 -0.000008880 0.000010288 0.000030133 11 6 0.000060836 -0.000060386 -0.000021221 12 6 -0.000017272 0.000005421 0.000003736 13 1 -0.000001950 0.000007748 0.000005076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091736 RMS 0.000035324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059301 RMS 0.000019838 Search for a saddle point. Step number 5 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01279 0.00241 0.01038 0.05404 0.05703 Eigenvalues --- 0.05737 0.05865 0.06267 0.11249 0.13588 Eigenvalues --- 0.14858 0.15989 0.16000 0.16012 0.21982 Eigenvalues --- 0.24174 0.24911 0.24994 0.25152 0.31214 Eigenvalues --- 0.34263 0.34437 0.34534 0.34693 0.34710 Eigenvalues --- 0.38007 0.38207 0.38392 0.52102 0.68672 Eigenvalues --- 0.89239 1.04934 1.05127 Eigenvectors required to have negative eigenvalues: D13 D14 D2 D3 D1 1 0.71663 0.67422 -0.09808 -0.09754 -0.08995 D15 A9 D10 A8 A3 1 -0.04599 0.02088 0.01836 -0.01759 0.01589 RFO step: Lambda0=1.233186560D-07 Lambda=-3.13426926D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00789049 RMS(Int)= 0.00003795 Iteration 2 RMS(Cart)= 0.00004184 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74115 -0.00002 0.00000 -0.00020 -0.00020 2.74096 R2 2.85612 -0.00000 0.00000 -0.00002 -0.00002 2.85611 R3 2.06609 0.00000 0.00000 -0.00001 -0.00001 2.06607 R4 2.06893 0.00000 0.00000 0.00003 0.00003 2.06895 R5 2.57805 -0.00002 0.00000 -0.00019 -0.00019 2.57786 R6 2.26625 -0.00000 0.00000 0.00004 0.00004 2.26629 R7 2.73829 0.00001 0.00000 0.00003 0.00003 2.73832 R8 2.06437 -0.00000 0.00000 -0.00002 -0.00002 2.06435 R9 2.06179 -0.00000 0.00000 -0.00001 -0.00001 2.06177 R10 2.06145 0.00000 0.00000 0.00004 0.00004 2.06150 R11 2.26725 0.00000 0.00000 0.00000 0.00000 2.26726 R12 2.01056 0.00000 0.00000 -0.00000 -0.00000 2.01056 A1 1.88337 -0.00000 0.00000 -0.00004 -0.00004 1.88333 A2 1.89050 -0.00000 0.00000 -0.00007 -0.00007 1.89044 A3 1.89901 0.00001 0.00000 -0.00000 -0.00000 1.89900 A4 1.94613 0.00000 0.00000 0.00010 0.00010 1.94623 A5 1.94213 -0.00000 0.00000 0.00008 0.00008 1.94220 A6 1.90142 -0.00000 0.00000 -0.00007 -0.00007 1.90135 A7 2.02190 0.00002 0.00000 0.00009 0.00009 2.02199 A8 2.15077 -0.00002 0.00000 0.00004 0.00004 2.15081 A9 1.98093 0.00003 0.00000 0.00007 0.00007 1.98100 A10 2.15080 -0.00001 0.00000 -0.00008 -0.00008 2.15072 A11 1.91345 -0.00000 0.00000 -0.00012 -0.00012 1.91333 A12 1.93385 0.00001 0.00000 0.00057 0.00057 1.93442 A13 1.93246 -0.00001 0.00000 -0.00047 -0.00047 1.93199 A14 1.89322 -0.00000 0.00000 0.00015 0.00015 1.89337 A15 1.89384 0.00000 0.00000 -0.00013 -0.00013 1.89371 A16 1.89610 -0.00000 0.00000 0.00000 0.00000 1.89611 A17 3.14152 0.00003 0.00000 0.00011 0.00011 3.14163 A18 3.15150 0.00000 0.00000 0.00014 0.00014 3.15164 A19 3.12548 0.00006 0.00000 0.00031 0.00031 3.12578 A20 3.14568 0.00001 0.00000 0.00013 0.00013 3.14581 D1 3.13990 -0.00001 0.00000 -0.00541 -0.00541 3.13448 D2 -1.03405 -0.00001 0.00000 -0.00535 -0.00535 -1.03940 D3 1.03056 -0.00001 0.00000 -0.00548 -0.00548 1.02508 D4 -3.13579 -0.00003 0.00000 -0.01178 -0.01178 3.13562 D5 -1.04670 -0.00003 0.00000 -0.01131 -0.01131 -1.05801 D6 1.05841 -0.00003 0.00000 -0.01124 -0.01124 1.04716 D7 1.07327 -0.00003 0.00000 -0.01173 -0.01173 1.06155 D8 -3.12082 -0.00003 0.00000 -0.01126 -0.01126 -3.13208 D9 -1.01571 -0.00003 0.00000 -0.01120 -0.01120 -1.02691 D10 -1.05362 -0.00003 0.00000 -0.01176 -0.01176 -1.06538 D11 1.03547 -0.00002 0.00000 -0.01130 -0.01130 1.02418 D12 3.14058 -0.00002 0.00000 -0.01123 -0.01123 3.12935 D13 1.60605 0.00001 0.00000 -0.00315 -0.00315 1.60290 D14 -1.57415 0.00004 0.00000 -0.00245 -0.00245 -1.57660 D15 3.09926 0.00004 0.00000 0.00077 0.00077 3.10004 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.025600 0.001800 NO RMS Displacement 0.007891 0.001200 NO Predicted change in Energy=-1.505472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000926 0.000372 0.007442 2 8 0 0.089123 1.040957 1.014027 3 6 0 1.235095 1.057262 1.753879 4 8 0 2.200547 1.703372 1.456064 5 6 0 -1.331759 0.141546 -0.691348 6 1 0 -1.425322 -0.627215 -1.461803 7 1 0 -2.154758 0.024910 0.015367 8 1 0 -1.416199 1.119903 -1.166473 9 1 0 0.834155 0.124939 -0.689380 10 1 0 0.090907 -0.974084 0.498384 11 6 0 1.155643 0.258132 2.960048 12 6 0 1.105224 -0.409948 3.955336 13 1 0 1.068338 -0.995879 4.842635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450452 0.000000 3 C 2.385420 1.364147 0.000000 4 O 3.136406 2.256612 1.199270 0.000000 5 C 1.511386 2.395026 3.661476 4.419034 0.000000 6 H 2.141665 3.347548 4.500654 5.205046 1.092405 7 H 2.155838 2.657946 3.947059 4.884825 1.091044 8 H 2.153990 2.650813 3.944837 4.505439 1.090897 9 H 1.093319 2.072621 2.645655 2.993561 2.165978 10 H 1.094844 2.079971 2.647980 3.540692 2.164271 11 C 3.180832 2.353142 1.449057 2.332918 4.419667 12 C 4.119916 3.433495 2.648771 3.451408 5.275861 13 H 5.050839 4.445875 3.712629 4.476239 6.138336 6 7 8 9 10 6 H 0.000000 7 H 1.771829 0.000000 8 H 1.771928 1.772349 0.000000 9 H 2.503519 3.072502 2.506325 0.000000 10 H 2.502319 2.504856 3.070488 1.780744 0.000000 11 C 5.195959 4.436698 4.938137 3.665981 2.951577 12 C 5.982998 5.132245 5.910241 4.683265 3.646589 13 H 6.789712 5.893460 6.838043 5.649271 4.452905 11 12 13 11 C 0.000000 12 C 1.199780 0.000000 13 H 2.263692 1.063943 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429753 -0.150920 0.522589 2 8 0 0.505435 0.234931 -0.526490 3 6 0 -0.736293 0.619929 -0.113230 4 8 0 -1.025949 1.759117 0.124678 5 6 0 2.733248 -0.549862 -0.130126 6 1 0 3.454007 -0.840795 0.637477 7 1 0 2.586746 -1.394575 -0.804939 8 1 0 3.150212 0.282467 -0.698831 9 1 0 1.562180 0.701425 1.194391 10 1 0 0.996379 -0.983567 1.086122 11 6 0 -1.684779 -0.472958 -0.037479 12 6 0 -2.475364 -1.372065 0.040332 13 1 0 -3.184804 -2.162079 0.107765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7937195 1.6655063 1.3167020 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 239 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3989904980 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.02D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385250/Gau-428308.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001073 -0.000109 -0.000081 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.617673100 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004273 0.000011398 -0.000013135 2 8 -0.000026948 0.000020023 0.000033530 3 6 0.000022128 0.000010049 0.000008939 4 8 -0.000001889 -0.000000984 0.000004896 5 6 -0.000002429 -0.000021621 -0.000000325 6 1 -0.000007567 -0.000000365 -0.000009362 7 1 0.000002351 0.000001091 -0.000003530 8 1 0.000008672 -0.000002424 0.000003433 9 1 -0.000001221 -0.000013865 -0.000013150 10 1 -0.000006566 0.000002804 -0.000002494 11 6 0.000021238 -0.000020796 -0.000013888 12 6 -0.000011487 0.000014867 0.000004920 13 1 -0.000000555 -0.000000176 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033530 RMS 0.000012278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043263 RMS 0.000011608 Search for a saddle point. Step number 6 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01415 0.00243 0.01056 0.05404 0.05689 Eigenvalues --- 0.05737 0.05865 0.06177 0.11249 0.13587 Eigenvalues --- 0.14856 0.15984 0.16000 0.16010 0.21981 Eigenvalues --- 0.24174 0.24896 0.24991 0.25152 0.31214 Eigenvalues --- 0.34262 0.34437 0.34534 0.34692 0.34709 Eigenvalues --- 0.38007 0.38197 0.38391 0.52087 0.68583 Eigenvalues --- 0.89236 1.04934 1.05126 Eigenvectors required to have negative eigenvalues: D13 D14 D3 D2 D1 1 0.71079 0.68386 -0.09204 -0.09139 -0.08152 D15 A9 A8 A3 D10 1 -0.02895 0.02428 -0.01987 0.01720 0.01490 RFO step: Lambda0=6.951383826D-11 Lambda=-2.96952521D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030527 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74096 0.00004 0.00000 0.00011 0.00011 2.74107 R2 2.85611 0.00000 0.00000 0.00000 0.00000 2.85611 R3 2.06607 0.00001 0.00000 0.00002 0.00002 2.06609 R4 2.06895 -0.00000 0.00000 -0.00001 -0.00001 2.06894 R5 2.57786 0.00003 0.00000 0.00005 0.00005 2.57792 R6 2.26629 -0.00000 0.00000 -0.00000 -0.00000 2.26629 R7 2.73832 -0.00000 0.00000 -0.00001 -0.00001 2.73831 R8 2.06435 0.00001 0.00000 0.00002 0.00002 2.06437 R9 2.06177 -0.00000 0.00000 -0.00001 -0.00001 2.06176 R10 2.06150 -0.00000 0.00000 -0.00001 -0.00001 2.06148 R11 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26725 R12 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A1 1.88333 0.00002 0.00000 0.00012 0.00012 1.88344 A2 1.89044 0.00001 0.00000 0.00015 0.00015 1.89059 A3 1.89900 -0.00001 0.00000 -0.00004 -0.00004 1.89896 A4 1.94623 -0.00001 0.00000 -0.00008 -0.00008 1.94615 A5 1.94220 -0.00001 0.00000 -0.00009 -0.00009 1.94211 A6 1.90135 0.00000 0.00000 -0.00004 -0.00004 1.90131 A7 2.02199 -0.00001 0.00000 -0.00003 -0.00003 2.02196 A8 2.15081 0.00001 0.00000 0.00003 0.00003 2.15084 A9 1.98100 -0.00001 0.00000 -0.00002 -0.00002 1.98098 A10 2.15072 -0.00000 0.00000 -0.00001 -0.00001 2.15071 A11 1.91333 0.00002 0.00000 0.00011 0.00011 1.91344 A12 1.93442 0.00000 0.00000 0.00002 0.00002 1.93444 A13 1.93199 -0.00002 0.00000 -0.00012 -0.00012 1.93187 A14 1.89337 -0.00000 0.00000 0.00001 0.00001 1.89337 A15 1.89371 -0.00000 0.00000 -0.00002 -0.00002 1.89368 A16 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A17 3.14163 0.00002 0.00000 0.00002 0.00002 3.14165 A18 3.15164 -0.00000 0.00000 -0.00001 -0.00001 3.15163 A19 3.12578 0.00004 0.00000 0.00005 0.00005 3.12583 A20 3.14581 -0.00000 0.00000 -0.00000 -0.00000 3.14580 D1 3.13448 0.00000 0.00000 0.00032 0.00032 3.13481 D2 -1.03940 0.00000 0.00000 0.00038 0.00038 -1.03902 D3 1.02508 0.00001 0.00000 0.00039 0.00039 1.02547 D4 3.13562 0.00000 0.00000 0.00002 0.00002 3.13563 D5 -1.05801 0.00001 0.00000 0.00011 0.00011 -1.05790 D6 1.04716 0.00000 0.00000 0.00005 0.00005 1.04721 D7 1.06155 -0.00001 0.00000 -0.00020 -0.00020 1.06135 D8 -3.13208 -0.00001 0.00000 -0.00010 -0.00010 -3.13219 D9 -1.02691 -0.00001 0.00000 -0.00016 -0.00016 -1.02707 D10 -1.06538 0.00000 0.00000 -0.00002 -0.00002 -1.06539 D11 1.02418 0.00001 0.00000 0.00008 0.00008 1.02425 D12 3.12935 0.00000 0.00000 0.00002 0.00002 3.12937 D13 1.60290 0.00000 0.00000 0.00016 0.00016 1.60306 D14 -1.57660 -0.00000 0.00000 0.00009 0.00009 -1.57651 D15 3.10004 -0.00000 0.00000 -0.00008 -0.00008 3.09995 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000792 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.481287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4505 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3641 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1993 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4491 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9066 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.314 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.8049 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.511 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.2801 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9393 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8515 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2324 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.5028 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.2271 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6258 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8342 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.695 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4819 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.5014 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6388 -DE/DX = 0.0 ! ! A17 L(3,11,12,10,-1) 180.0019 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.5759 -DE/DX = 0.0 ! ! A19 L(3,11,12,10,-2) 179.0941 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2414 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.5926 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -59.5532 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 58.7327 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.6576 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.6197 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.9979 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.8222 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4552 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8375 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.0416 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.681 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.2987 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 91.8394 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -90.3324 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) 177.619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000926 0.000372 0.007442 2 8 0 0.089123 1.040957 1.014027 3 6 0 1.235095 1.057262 1.753879 4 8 0 2.200547 1.703372 1.456064 5 6 0 -1.331759 0.141546 -0.691348 6 1 0 -1.425322 -0.627215 -1.461803 7 1 0 -2.154758 0.024910 0.015367 8 1 0 -1.416199 1.119903 -1.166473 9 1 0 0.834155 0.124939 -0.689380 10 1 0 0.090907 -0.974084 0.498384 11 6 0 1.155643 0.258132 2.960048 12 6 0 1.105224 -0.409948 3.955336 13 1 0 1.068338 -0.995879 4.842635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450452 0.000000 3 C 2.385420 1.364147 0.000000 4 O 3.136406 2.256612 1.199270 0.000000 5 C 1.511386 2.395026 3.661476 4.419034 0.000000 6 H 2.141665 3.347548 4.500654 5.205046 1.092405 7 H 2.155838 2.657946 3.947059 4.884825 1.091044 8 H 2.153990 2.650813 3.944837 4.505439 1.090897 9 H 1.093319 2.072621 2.645655 2.993561 2.165978 10 H 1.094844 2.079971 2.647980 3.540692 2.164271 11 C 3.180832 2.353142 1.449057 2.332918 4.419667 12 C 4.119916 3.433495 2.648771 3.451408 5.275861 13 H 5.050839 4.445875 3.712629 4.476239 6.138336 6 7 8 9 10 6 H 0.000000 7 H 1.771829 0.000000 8 H 1.771928 1.772349 0.000000 9 H 2.503519 3.072502 2.506325 0.000000 10 H 2.502319 2.504856 3.070488 1.780744 0.000000 11 C 5.195959 4.436698 4.938137 3.665981 2.951577 12 C 5.982998 5.132245 5.910241 4.683265 3.646589 13 H 6.789712 5.893460 6.838043 5.649271 4.452905 11 12 13 11 C 0.000000 12 C 1.199780 0.000000 13 H 2.263692 1.063943 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429753 -0.150920 0.522589 2 8 0 0.505435 0.234931 -0.526490 3 6 0 -0.736293 0.619929 -0.113230 4 8 0 -1.025949 1.759117 0.124678 5 6 0 2.733248 -0.549862 -0.130126 6 1 0 3.454007 -0.840795 0.637477 7 1 0 2.586746 -1.394575 -0.804939 8 1 0 3.150212 0.282467 -0.698831 9 1 0 1.562180 0.701425 1.194391 10 1 0 0.996379 -0.983567 1.086122 11 6 0 -1.684779 -0.472958 -0.037479 12 6 0 -2.475364 -1.372065 0.040332 13 1 0 -3.184804 -2.162079 0.107765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7937195 1.6655063 1.3167020 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16247 -19.14191 -10.33749 -10.24567 -10.20738 Alpha occ. eigenvalues -- -10.20404 -10.17749 -1.11689 -1.04275 -0.80226 Alpha occ. eigenvalues -- -0.78152 -0.68074 -0.63951 -0.56934 -0.54464 Alpha occ. eigenvalues -- -0.50104 -0.48078 -0.47459 -0.41303 -0.40220 Alpha occ. eigenvalues -- -0.38907 -0.36853 -0.33012 -0.32148 -0.31521 Alpha occ. eigenvalues -- -0.28994 Alpha virt. eigenvalues -- -0.07696 0.00101 0.00413 0.01136 0.02469 Alpha virt. eigenvalues -- 0.03355 0.03569 0.05197 0.05780 0.07174 Alpha virt. eigenvalues -- 0.07276 0.07529 0.07835 0.09400 0.10270 Alpha virt. eigenvalues -- 0.11879 0.12366 0.13034 0.14268 0.14631 Alpha virt. eigenvalues -- 0.14834 0.15613 0.16406 0.18087 0.18939 Alpha virt. eigenvalues -- 0.19630 0.20122 0.22246 0.22770 0.24243 Alpha virt. eigenvalues -- 0.25565 0.27388 0.27609 0.28880 0.29977 Alpha virt. eigenvalues -- 0.30761 0.32254 0.32613 0.34769 0.36515 Alpha virt. eigenvalues -- 0.38026 0.38837 0.40567 0.43141 0.46003 Alpha virt. eigenvalues -- 0.47293 0.48716 0.49081 0.52411 0.52837 Alpha virt. eigenvalues -- 0.54515 0.56590 0.56816 0.57450 0.58952 Alpha virt. eigenvalues -- 0.60139 0.61484 0.62690 0.64924 0.65892 Alpha virt. eigenvalues -- 0.66995 0.68187 0.69466 0.69792 0.70964 Alpha virt. eigenvalues -- 0.74578 0.75684 0.78277 0.81704 0.82725 Alpha virt. eigenvalues -- 0.84171 0.87406 0.88228 0.91265 0.92031 Alpha virt. eigenvalues -- 0.94661 0.96662 1.01280 1.01455 1.02998 Alpha virt. eigenvalues -- 1.06060 1.07940 1.08670 1.13752 1.14975 Alpha virt. eigenvalues -- 1.18002 1.18470 1.19183 1.20911 1.23176 Alpha virt. eigenvalues -- 1.27032 1.29641 1.33251 1.36787 1.37682 Alpha virt. eigenvalues -- 1.42455 1.44693 1.49887 1.54054 1.55934 Alpha virt. eigenvalues -- 1.59262 1.64658 1.67699 1.71488 1.72735 Alpha virt. eigenvalues -- 1.74764 1.77295 1.80060 1.85303 1.94095 Alpha virt. eigenvalues -- 2.01439 2.03686 2.06467 2.09051 2.09370 Alpha virt. eigenvalues -- 2.14095 2.15724 2.20904 2.21389 2.26405 Alpha virt. eigenvalues -- 2.27195 2.30227 2.34761 2.38915 2.44569 Alpha virt. eigenvalues -- 2.46131 2.49263 2.53770 2.61464 2.65844 Alpha virt. eigenvalues -- 2.66429 2.68349 2.74311 2.76798 2.78501 Alpha virt. eigenvalues -- 2.81917 2.90286 2.95520 2.97678 3.00318 Alpha virt. eigenvalues -- 3.03649 3.13765 3.16379 3.17804 3.20448 Alpha virt. eigenvalues -- 3.22974 3.23394 3.24084 3.26871 3.30497 Alpha virt. eigenvalues -- 3.31682 3.35332 3.38039 3.39210 3.40953 Alpha virt. eigenvalues -- 3.42208 3.42704 3.47047 3.49166 3.50701 Alpha virt. eigenvalues -- 3.55547 3.57989 3.58921 3.61187 3.65266 Alpha virt. eigenvalues -- 3.75858 3.85731 3.89472 3.95676 4.02881 Alpha virt. eigenvalues -- 4.15430 4.19112 4.22067 4.22893 4.48127 Alpha virt. eigenvalues -- 4.78093 5.06702 5.14764 5.23697 5.34259 Alpha virt. eigenvalues -- 5.70816 6.05390 6.79466 6.84770 6.94096 Alpha virt. eigenvalues -- 6.99411 7.06557 7.12994 7.20450 7.26601 Alpha virt. eigenvalues -- 7.31988 7.52900 23.48618 23.89173 24.00119 Alpha virt. eigenvalues -- 24.14764 24.72688 49.97129 49.99952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987830 0.240628 -0.037425 -0.012099 0.150830 -0.040746 2 O 0.240628 8.194207 0.348733 -0.018172 -0.128603 0.010201 3 C -0.037425 0.348733 6.521918 0.433781 -0.081403 0.002643 4 O -0.012099 -0.018172 0.433781 8.035702 0.005238 0.000111 5 C 0.150830 -0.128603 -0.081403 0.005238 5.237787 0.406464 6 H -0.040746 0.010201 0.002643 0.000111 0.406464 0.558195 7 H -0.046367 0.000722 -0.006079 0.000040 0.423194 -0.027300 8 H -0.043227 -0.001253 -0.004583 -0.000050 0.419791 -0.026710 9 H 0.437496 -0.049198 0.016547 -0.000078 -0.052162 -0.003217 10 H 0.408650 -0.048090 -0.037302 0.004169 -0.030387 -0.002983 11 C -0.023211 -0.154478 0.531151 -0.162819 0.053248 -0.000809 12 C 0.006821 -0.008364 -1.892833 0.080604 -0.027430 -0.001117 13 H 0.000045 -0.000232 -0.030558 -0.000220 -0.000050 0.000000 7 8 9 10 11 12 1 C -0.046367 -0.043227 0.437496 0.408650 -0.023211 0.006821 2 O 0.000722 -0.001253 -0.049198 -0.048090 -0.154478 -0.008364 3 C -0.006079 -0.004583 0.016547 -0.037302 0.531151 -1.892833 4 O 0.000040 -0.000050 -0.000078 0.004169 -0.162819 0.080604 5 C 0.423194 0.419791 -0.052162 -0.030387 0.053248 -0.027430 6 H -0.027300 -0.026710 -0.003217 -0.002983 -0.000809 -0.001117 7 H 0.553339 -0.029298 0.007510 -0.008212 0.004002 0.000000 8 H -0.029298 0.547249 -0.007255 0.007477 0.003433 0.001594 9 H 0.007510 -0.007255 0.580817 -0.050972 -0.003169 -0.005978 10 H -0.008212 0.007477 -0.050972 0.600189 0.022252 0.019170 11 C 0.004002 0.003433 -0.003169 0.022252 6.409209 -1.524567 12 C 0.000000 0.001594 -0.005978 0.019170 -1.524567 9.647388 13 H -0.000001 0.000000 -0.000003 0.000053 -0.173799 0.592138 13 1 C 0.000045 2 O -0.000232 3 C -0.030558 4 O -0.000220 5 C -0.000050 6 H 0.000000 7 H -0.000001 8 H 0.000000 9 H -0.000003 10 H 0.000053 11 C -0.173799 12 C 0.592138 13 H 0.454324 Mulliken charges: 1 1 C -0.029225 2 O -0.386101 3 C 0.235411 4 O -0.366207 5 C -0.376516 6 H 0.125269 7 H 0.128451 8 H 0.132832 9 H 0.129663 10 H 0.115987 11 C 1.019559 12 C -0.887425 13 H 0.158303 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216425 2 O -0.386101 3 C 0.235411 4 O -0.366207 5 C 0.010036 11 C 1.019559 12 C -0.729122 Electronic spatial extent (au): = 896.1305 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9587 Y= -3.2021 Z= 0.9791 Tot= 3.4830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7160 YY= -43.2032 ZZ= -41.7974 XY= 6.1698 XZ= 1.6382 YZ= -0.7747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1896 YY= -3.2977 ZZ= -1.8919 XY= 6.1698 XZ= 1.6382 YZ= -0.7747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5815 YYY= -10.1835 ZZZ= -0.4672 XYY= -5.0422 XXY= -18.5376 XXZ= 0.8668 XZZ= 3.1615 YZZ= 3.7166 YYZ= -0.4946 XYZ= 1.8948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -795.9143 YYYY= -276.6728 ZZZZ= -82.5589 XXXY= 58.7676 XXXZ= 0.8150 YYYX= 32.6139 YYYZ= -2.1764 ZZZX= 1.1764 ZZZY= 0.1075 XXYY= -150.3873 XXZZ= -159.6703 YYZZ= -58.8721 XXYZ= -5.4120 YYXZ= -1.3359 ZZXY= -5.1068 N-N= 2.723989904980D+02 E-N=-1.350389079788D+03 KE= 3.432926797141D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\23-May-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C5H 6O2\\0,1\C,0.0009264212,0.0003715974,0.0074420953\O,0.0891232336,1.040 9569621,1.0140271719\C,1.2350950367,1.0572619121,1.7538785619\O,2.2005 467937,1.7033716995,1.4560638343\C,-1.3317590469,0.1415460024,-0.69134 80042\H,-1.42532153,-0.6272154705,-1.4618034037\H,-2.1547577877,0.0249 104102,0.0153668369\H,-1.416199154,1.1199031827,-1.1664725874\H,0.8341 546391,0.1249387231,-0.689380084\H,0.0909069079,-0.9740835059,0.498383 6869\C,1.1556431203,0.258132332,2.9600478929\C,1.1052240254,-0.4099483 751,3.9553362238\H,1.0683383408,-0.9958794699,4.8426347753\\Version=ES 64L-G16RevC.01\State=1-A\HF=-344.6176731\RMSD=5.578e-09\RMSF=1.228e-05 \Dipole=-0.7052123,-1.1740703,0.0447627\Quadrupole=-4.3233912,-1.48738 83,5.8107795,-1.7454525,1.2537014,-1.5303482\PG=C01 [X(C5H6O2)]\\@ The archive entry for this job was punched. ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 16 minutes 32.5 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.2 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 08:13:35 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385250/Gau-428308.chk" ------ C5H6O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0009264212,0.0003715974,0.0074420953 O,0,0.0891232336,1.0409569621,1.0140271719 C,0,1.2350950367,1.0572619121,1.7538785619 O,0,2.2005467937,1.7033716995,1.4560638343 C,0,-1.3317590469,0.1415460024,-0.6913480042 H,0,-1.42532153,-0.6272154705,-1.4618034037 H,0,-2.1547577877,0.0249104102,0.0153668369 H,0,-1.416199154,1.1199031827,-1.1664725874 H,0,0.8341546391,0.1249387231,-0.689380084 H,0,0.0909069079,-0.9740835059,0.4983836869 C,0,1.1556431203,0.258132332,2.9600478929 C,0,1.1052240254,-0.4099483751,3.9553362238 H,0,1.0683383408,-0.9958794699,4.8426347753 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4505 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5114 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0933 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3641 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1993 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4491 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.0924 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.091 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.0909 calculate D2E/DX2 analytically ! ! R11 R(11,12) 1.1998 calculate D2E/DX2 analytically ! ! R12 R(12,13) 1.0639 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.9066 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 108.314 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 108.8049 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 111.511 calculate D2E/DX2 analytically ! ! A5 A(5,1,10) 111.2801 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.9393 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.8515 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 123.2324 calculate D2E/DX2 analytically ! ! A9 A(2,3,11) 113.5028 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 123.2271 calculate D2E/DX2 analytically ! ! A11 A(1,5,6) 109.6258 calculate D2E/DX2 analytically ! ! A12 A(1,5,7) 110.8342 calculate D2E/DX2 analytically ! ! A13 A(1,5,8) 110.695 calculate D2E/DX2 analytically ! ! A14 A(6,5,7) 108.4819 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 108.5014 calculate D2E/DX2 analytically ! ! A16 A(7,5,8) 108.6388 calculate D2E/DX2 analytically ! ! A17 L(3,11,12,10,-1) 180.0019 calculate D2E/DX2 analytically ! ! A18 L(11,12,13,7,-1) 180.5759 calculate D2E/DX2 analytically ! ! A19 L(3,11,12,10,-2) 179.0941 calculate D2E/DX2 analytically ! ! A20 L(11,12,13,7,-2) 180.2414 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.5926 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) -59.5532 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 58.7327 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 179.6576 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) -60.6197 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) 59.9979 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) 60.8222 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,7) -179.4552 calculate D2E/DX2 analytically ! ! D9 D(9,1,5,8) -58.8375 calculate D2E/DX2 analytically ! ! D10 D(10,1,5,6) -61.0416 calculate D2E/DX2 analytically ! ! D11 D(10,1,5,7) 58.681 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,8) 179.2987 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 91.8394 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) -90.3324 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) 177.619 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000926 0.000372 0.007442 2 8 0 0.089123 1.040957 1.014027 3 6 0 1.235095 1.057262 1.753879 4 8 0 2.200547 1.703372 1.456064 5 6 0 -1.331759 0.141546 -0.691348 6 1 0 -1.425322 -0.627215 -1.461803 7 1 0 -2.154758 0.024910 0.015367 8 1 0 -1.416199 1.119903 -1.166473 9 1 0 0.834155 0.124939 -0.689380 10 1 0 0.090907 -0.974084 0.498384 11 6 0 1.155643 0.258132 2.960048 12 6 0 1.105224 -0.409948 3.955336 13 1 0 1.068338 -0.995879 4.842635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.450452 0.000000 3 C 2.385420 1.364147 0.000000 4 O 3.136406 2.256612 1.199270 0.000000 5 C 1.511386 2.395026 3.661476 4.419034 0.000000 6 H 2.141665 3.347548 4.500654 5.205046 1.092405 7 H 2.155838 2.657946 3.947059 4.884825 1.091044 8 H 2.153990 2.650813 3.944837 4.505439 1.090897 9 H 1.093319 2.072621 2.645655 2.993561 2.165978 10 H 1.094844 2.079971 2.647980 3.540692 2.164271 11 C 3.180832 2.353142 1.449057 2.332918 4.419667 12 C 4.119916 3.433495 2.648771 3.451408 5.275861 13 H 5.050839 4.445875 3.712629 4.476239 6.138336 6 7 8 9 10 6 H 0.000000 7 H 1.771829 0.000000 8 H 1.771928 1.772349 0.000000 9 H 2.503519 3.072502 2.506325 0.000000 10 H 2.502319 2.504856 3.070488 1.780744 0.000000 11 C 5.195959 4.436698 4.938137 3.665981 2.951577 12 C 5.982998 5.132245 5.910241 4.683265 3.646589 13 H 6.789712 5.893460 6.838043 5.649271 4.452905 11 12 13 11 C 0.000000 12 C 1.199780 0.000000 13 H 2.263692 1.063943 0.000000 Stoichiometry C5H6O2 Framework group C1[X(C5H6O2)] Deg. of freedom 33 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429753 -0.150920 0.522589 2 8 0 0.505435 0.234931 -0.526490 3 6 0 -0.736293 0.619929 -0.113230 4 8 0 -1.025949 1.759117 0.124678 5 6 0 2.733248 -0.549862 -0.130126 6 1 0 3.454007 -0.840795 0.637477 7 1 0 2.586746 -1.394575 -0.804939 8 1 0 3.150212 0.282467 -0.698831 9 1 0 1.562180 0.701425 1.194391 10 1 0 0.996379 -0.983567 1.086122 11 6 0 -1.684779 -0.472958 -0.037479 12 6 0 -2.475364 -1.372065 0.040332 13 1 0 -3.184804 -2.162079 0.107765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7937195 1.6655063 1.3167020 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 239 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 342 primitive gaussians, 239 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 272.3989904980 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 2.02D-06 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385250/Gau-428308.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -344.617673100 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 225 NOA= 26 NOB= 26 NVA= 199 NVB= 199 **** Warning!!: The largest alpha MO coefficient is 0.22354629D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=340269993. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.23D-14 2.38D-09 XBig12= 6.92D+01 3.65D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.23D-14 2.38D-09 XBig12= 2.82D+01 1.12D+00. 39 vectors produced by pass 2 Test12= 1.23D-14 2.38D-09 XBig12= 6.04D-01 1.25D-01. 39 vectors produced by pass 3 Test12= 1.23D-14 2.38D-09 XBig12= 2.83D-03 8.58D-03. 39 vectors produced by pass 4 Test12= 1.23D-14 2.38D-09 XBig12= 8.29D-06 3.25D-04. 31 vectors produced by pass 5 Test12= 1.23D-14 2.38D-09 XBig12= 1.69D-08 1.35D-05. 8 vectors produced by pass 6 Test12= 1.23D-14 2.38D-09 XBig12= 2.05D-11 6.41D-07. 3 vectors produced by pass 7 Test12= 1.23D-14 2.38D-09 XBig12= 3.12D-14 3.33D-08. InvSVY: IOpt=1 It= 1 EMax= 2.75D-15 Solved reduced A of dimension 237 with 42 vectors. Isotropic polarizability for W= 0.000000 66.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16247 -19.14191 -10.33749 -10.24567 -10.20738 Alpha occ. eigenvalues -- -10.20404 -10.17749 -1.11689 -1.04275 -0.80226 Alpha occ. eigenvalues -- -0.78152 -0.68074 -0.63951 -0.56934 -0.54464 Alpha occ. eigenvalues -- -0.50104 -0.48078 -0.47459 -0.41303 -0.40220 Alpha occ. eigenvalues -- -0.38907 -0.36853 -0.33012 -0.32148 -0.31521 Alpha occ. eigenvalues -- -0.28994 Alpha virt. eigenvalues -- -0.07696 0.00101 0.00413 0.01136 0.02469 Alpha virt. eigenvalues -- 0.03355 0.03569 0.05197 0.05780 0.07174 Alpha virt. eigenvalues -- 0.07276 0.07529 0.07835 0.09400 0.10270 Alpha virt. eigenvalues -- 0.11879 0.12366 0.13034 0.14268 0.14631 Alpha virt. eigenvalues -- 0.14834 0.15613 0.16406 0.18087 0.18939 Alpha virt. eigenvalues -- 0.19630 0.20122 0.22246 0.22770 0.24243 Alpha virt. eigenvalues -- 0.25565 0.27388 0.27609 0.28880 0.29977 Alpha virt. eigenvalues -- 0.30761 0.32254 0.32613 0.34769 0.36515 Alpha virt. eigenvalues -- 0.38026 0.38837 0.40567 0.43141 0.46003 Alpha virt. eigenvalues -- 0.47293 0.48716 0.49081 0.52411 0.52837 Alpha virt. eigenvalues -- 0.54515 0.56590 0.56816 0.57450 0.58952 Alpha virt. eigenvalues -- 0.60139 0.61484 0.62690 0.64924 0.65892 Alpha virt. eigenvalues -- 0.66995 0.68187 0.69466 0.69792 0.70964 Alpha virt. eigenvalues -- 0.74578 0.75684 0.78277 0.81704 0.82725 Alpha virt. eigenvalues -- 0.84171 0.87406 0.88228 0.91265 0.92031 Alpha virt. eigenvalues -- 0.94661 0.96662 1.01280 1.01455 1.02998 Alpha virt. eigenvalues -- 1.06060 1.07940 1.08670 1.13752 1.14975 Alpha virt. eigenvalues -- 1.18002 1.18470 1.19183 1.20911 1.23176 Alpha virt. eigenvalues -- 1.27032 1.29641 1.33251 1.36787 1.37682 Alpha virt. eigenvalues -- 1.42455 1.44693 1.49887 1.54054 1.55934 Alpha virt. eigenvalues -- 1.59262 1.64658 1.67699 1.71488 1.72735 Alpha virt. eigenvalues -- 1.74764 1.77295 1.80060 1.85303 1.94095 Alpha virt. eigenvalues -- 2.01439 2.03686 2.06467 2.09051 2.09370 Alpha virt. eigenvalues -- 2.14095 2.15724 2.20904 2.21389 2.26405 Alpha virt. eigenvalues -- 2.27195 2.30227 2.34761 2.38915 2.44569 Alpha virt. eigenvalues -- 2.46131 2.49263 2.53770 2.61464 2.65844 Alpha virt. eigenvalues -- 2.66429 2.68349 2.74311 2.76798 2.78501 Alpha virt. eigenvalues -- 2.81917 2.90286 2.95520 2.97678 3.00318 Alpha virt. eigenvalues -- 3.03649 3.13765 3.16379 3.17804 3.20448 Alpha virt. eigenvalues -- 3.22974 3.23394 3.24084 3.26871 3.30497 Alpha virt. eigenvalues -- 3.31682 3.35332 3.38039 3.39210 3.40953 Alpha virt. eigenvalues -- 3.42208 3.42704 3.47047 3.49166 3.50701 Alpha virt. eigenvalues -- 3.55547 3.57989 3.58921 3.61187 3.65266 Alpha virt. eigenvalues -- 3.75858 3.85731 3.89472 3.95676 4.02881 Alpha virt. eigenvalues -- 4.15430 4.19112 4.22067 4.22893 4.48127 Alpha virt. eigenvalues -- 4.78093 5.06702 5.14764 5.23697 5.34259 Alpha virt. eigenvalues -- 5.70816 6.05390 6.79466 6.84770 6.94096 Alpha virt. eigenvalues -- 6.99411 7.06557 7.12994 7.20450 7.26601 Alpha virt. eigenvalues -- 7.31988 7.52900 23.48618 23.89173 24.00119 Alpha virt. eigenvalues -- 24.14764 24.72688 49.97129 49.99952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.987829 0.240628 -0.037425 -0.012099 0.150830 -0.040746 2 O 0.240628 8.194207 0.348733 -0.018172 -0.128603 0.010201 3 C -0.037425 0.348733 6.521917 0.433781 -0.081403 0.002643 4 O -0.012099 -0.018172 0.433781 8.035702 0.005238 0.000111 5 C 0.150830 -0.128603 -0.081403 0.005238 5.237787 0.406464 6 H -0.040746 0.010201 0.002643 0.000111 0.406464 0.558195 7 H -0.046367 0.000722 -0.006079 0.000040 0.423194 -0.027300 8 H -0.043227 -0.001253 -0.004583 -0.000050 0.419791 -0.026710 9 H 0.437496 -0.049198 0.016547 -0.000078 -0.052162 -0.003217 10 H 0.408650 -0.048090 -0.037302 0.004169 -0.030387 -0.002983 11 C -0.023211 -0.154478 0.531151 -0.162819 0.053248 -0.000809 12 C 0.006821 -0.008364 -1.892832 0.080604 -0.027430 -0.001117 13 H 0.000045 -0.000232 -0.030558 -0.000220 -0.000050 0.000000 7 8 9 10 11 12 1 C -0.046367 -0.043227 0.437496 0.408650 -0.023211 0.006821 2 O 0.000722 -0.001253 -0.049198 -0.048090 -0.154478 -0.008364 3 C -0.006079 -0.004583 0.016547 -0.037302 0.531151 -1.892832 4 O 0.000040 -0.000050 -0.000078 0.004169 -0.162819 0.080604 5 C 0.423194 0.419791 -0.052162 -0.030387 0.053248 -0.027430 6 H -0.027300 -0.026710 -0.003217 -0.002983 -0.000809 -0.001117 7 H 0.553339 -0.029298 0.007510 -0.008212 0.004002 0.000000 8 H -0.029298 0.547249 -0.007255 0.007477 0.003433 0.001594 9 H 0.007510 -0.007255 0.580817 -0.050972 -0.003169 -0.005978 10 H -0.008212 0.007477 -0.050972 0.600189 0.022252 0.019170 11 C 0.004002 0.003433 -0.003169 0.022252 6.409209 -1.524566 12 C 0.000000 0.001594 -0.005978 0.019170 -1.524566 9.647386 13 H -0.000001 0.000000 -0.000003 0.000053 -0.173799 0.592138 13 1 C 0.000045 2 O -0.000232 3 C -0.030558 4 O -0.000220 5 C -0.000050 6 H 0.000000 7 H -0.000001 8 H 0.000000 9 H -0.000003 10 H 0.000053 11 C -0.173799 12 C 0.592138 13 H 0.454324 Mulliken charges: 1 1 C -0.029225 2 O -0.386101 3 C 0.235411 4 O -0.366207 5 C -0.376516 6 H 0.125269 7 H 0.128451 8 H 0.132832 9 H 0.129663 10 H 0.115987 11 C 1.019558 12 C -0.887424 13 H 0.158303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216425 2 O -0.386101 3 C 0.235411 4 O -0.366207 5 C 0.010036 11 C 1.019558 12 C -0.729121 APT charges: 1 1 C 0.591803 2 O -0.990726 3 C 1.435872 4 O -0.739124 5 C 0.033583 6 H -0.006048 7 H 0.000083 8 H 0.001840 9 H -0.044511 10 H -0.043255 11 C -0.285007 12 C -0.186963 13 H 0.232452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.504037 2 O -0.990726 3 C 1.435872 4 O -0.739124 5 C 0.029459 11 C -0.285007 12 C 0.045489 Electronic spatial extent (au): = 896.1304 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9587 Y= -3.2021 Z= 0.9791 Tot= 3.4830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7159 YY= -43.2032 ZZ= -41.7974 XY= 6.1698 XZ= 1.6382 YZ= -0.7747 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1896 YY= -3.2977 ZZ= -1.8919 XY= 6.1698 XZ= 1.6382 YZ= -0.7747 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5815 YYY= -10.1835 ZZZ= -0.4672 XYY= -5.0422 XXY= -18.5376 XXZ= 0.8668 XZZ= 3.1615 YZZ= 3.7166 YYZ= -0.4946 XYZ= 1.8948 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -795.9141 YYYY= -276.6727 ZZZZ= -82.5589 XXXY= 58.7676 XXXZ= 0.8150 YYYX= 32.6139 YYYZ= -2.1764 ZZZX= 1.1764 ZZZY= 0.1075 XXYY= -150.3873 XXZZ= -159.6703 YYZZ= -58.8721 XXYZ= -5.4120 YYXZ= -1.3360 ZZXY= -5.1068 N-N= 2.723989904980D+02 E-N=-1.350389084861D+03 KE= 3.432926815370D+02 Exact polarizability: 79.796 9.102 71.010 -1.116 0.487 47.629 Approx polarizability: 100.373 20.371 117.971 -2.867 0.975 69.208 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -125.6805 -1.9241 -0.8464 0.0003 0.0006 0.0009 Low frequencies --- 3.0312 58.9931 157.6725 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 23.8978736 14.0577581 5.4329335 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 -- -125.6805 58.9917 157.6725 Red. masses -- 3.4976 2.4053 4.3311 Frc consts -- 0.0326 0.0049 0.0634 IR Inten -- 4.2280 0.5442 0.7724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.22 -0.01 -0.03 -0.15 -0.01 0.19 0.03 0.08 2 8 0.06 0.22 0.03 -0.01 -0.10 -0.01 0.07 0.04 0.20 3 6 0.01 0.06 -0.00 0.01 -0.04 -0.01 0.01 -0.06 0.09 4 8 -0.13 0.05 -0.13 0.07 -0.02 -0.04 -0.15 -0.05 -0.16 5 6 -0.03 -0.07 -0.01 0.10 0.21 0.01 0.07 -0.01 -0.14 6 1 -0.10 -0.28 -0.02 0.08 0.15 0.01 0.23 0.04 -0.28 7 1 0.01 0.11 -0.24 0.30 0.35 -0.20 -0.06 -0.04 -0.07 8 1 0.02 0.07 0.25 0.01 0.42 0.25 -0.05 -0.03 -0.27 9 1 -0.09 -0.44 0.28 -0.22 -0.27 0.17 0.31 0.03 0.05 10 1 -0.19 -0.37 -0.32 0.07 -0.34 -0.22 0.26 0.04 0.16 11 6 0.11 -0.02 0.09 -0.05 0.02 0.01 0.03 -0.08 0.10 12 6 0.12 -0.03 0.07 -0.12 0.08 0.05 -0.21 0.11 -0.13 13 1 0.13 -0.05 0.06 -0.17 0.13 0.07 -0.39 0.26 -0.31 4 5 6 A A A Frequencies -- 188.2495 242.6029 257.8074 Red. masses -- 4.7717 1.1532 3.7424 Frc consts -- 0.0996 0.0400 0.1466 IR Inten -- 1.0637 0.3117 2.0567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.08 -0.04 -0.06 -0.03 -0.06 0.07 -0.10 2 8 -0.11 -0.17 0.16 0.01 0.03 -0.03 -0.04 -0.02 -0.15 3 6 -0.05 0.08 0.08 0.01 0.00 0.01 0.02 -0.02 0.08 4 8 0.10 0.17 -0.13 -0.00 -0.00 0.02 0.04 0.00 -0.02 5 6 -0.06 0.04 -0.11 0.01 0.01 0.02 0.01 -0.00 0.08 6 1 0.12 0.15 -0.24 0.17 0.58 0.09 -0.21 -0.24 0.20 7 1 -0.09 0.01 -0.07 0.21 -0.34 0.41 0.02 0.13 -0.08 8 1 -0.27 0.08 -0.22 -0.30 -0.12 -0.38 0.27 0.02 0.31 9 1 0.01 -0.07 0.06 -0.07 -0.09 0.03 -0.10 0.14 -0.17 10 1 0.12 -0.12 0.13 -0.06 -0.09 -0.09 -0.08 0.13 -0.04 11 6 -0.10 0.13 0.12 0.03 -0.01 0.05 0.08 -0.05 0.38 12 6 0.20 -0.15 -0.15 -0.01 0.02 -0.02 -0.03 0.00 -0.16 13 1 0.41 -0.36 -0.34 -0.03 0.03 -0.08 -0.12 0.04 -0.57 7 8 9 A A A Frequencies -- 367.9281 533.8238 608.0547 Red. masses -- 3.3055 9.5703 6.8295 Frc consts -- 0.2636 1.6068 1.4877 IR Inten -- 7.1871 9.8645 8.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.14 0.02 0.07 -0.00 0.05 -0.02 0.13 2 8 -0.07 0.00 0.00 0.13 0.38 0.03 0.20 -0.02 -0.13 3 6 -0.10 0.06 0.04 -0.02 -0.12 -0.01 0.11 -0.11 -0.15 4 8 -0.13 0.06 0.01 0.37 -0.02 -0.08 -0.18 -0.23 0.05 5 6 0.27 -0.09 0.06 0.00 -0.00 -0.00 -0.03 0.01 0.01 6 1 0.02 -0.03 0.33 0.00 0.01 0.00 0.20 -0.05 -0.23 7 1 0.48 -0.18 0.12 -0.05 -0.03 0.04 -0.23 0.09 -0.05 8 1 0.49 -0.16 0.13 0.03 -0.05 -0.05 -0.22 0.06 -0.06 9 1 0.16 -0.05 -0.14 0.08 -0.07 0.17 -0.04 0.01 0.11 10 1 0.17 -0.04 -0.12 -0.10 0.02 -0.18 -0.06 0.00 0.06 11 6 -0.16 0.10 -0.01 -0.43 -0.07 0.06 -0.26 0.39 0.18 12 6 -0.00 -0.05 0.00 -0.23 -0.31 0.02 0.10 0.08 -0.02 13 1 0.12 -0.16 0.01 -0.06 -0.49 -0.01 0.44 -0.24 -0.20 10 11 12 A A A Frequencies -- 655.4976 726.2082 748.3900 Red. masses -- 1.3017 1.3118 5.5433 Frc consts -- 0.3295 0.4076 1.8293 IR Inten -- 41.8453 33.2646 3.9535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.11 0.06 -0.24 2 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 0.04 0.15 3 6 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.11 -0.21 0.31 4 8 0.00 0.01 -0.00 -0.00 0.01 0.01 0.04 -0.18 -0.12 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.11 0.04 -0.02 6 1 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.47 0.13 0.36 7 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.16 -0.09 0.08 8 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.20 -0.05 0.07 9 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.15 10 1 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.03 -0.17 11 6 0.05 -0.05 -0.02 0.02 -0.02 0.06 -0.01 0.16 -0.11 12 6 -0.10 0.09 0.05 -0.05 0.02 -0.14 0.11 0.12 -0.02 13 1 0.68 -0.64 -0.33 0.28 -0.18 0.93 0.24 0.03 0.20 13 14 15 A A A Frequencies -- 824.2351 842.3861 930.9151 Red. masses -- 1.1295 5.4980 3.3326 Frc consts -- 0.4521 2.2987 1.7016 IR Inten -- 2.5666 19.6888 23.3266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.00 0.04 0.01 0.05 0.05 -0.01 -0.14 2 8 0.02 0.01 -0.02 0.13 -0.08 -0.24 0.21 -0.11 0.07 3 6 0.02 0.01 0.04 0.13 0.06 0.44 0.10 0.12 -0.08 4 8 -0.01 0.01 -0.01 -0.10 0.13 -0.06 -0.07 0.08 0.05 5 6 -0.02 -0.04 0.00 0.00 0.02 0.07 -0.20 0.07 -0.02 6 1 0.08 0.16 -0.01 0.26 -0.17 -0.26 -0.62 0.18 0.42 7 1 0.38 0.08 -0.23 -0.47 0.08 0.08 0.10 -0.09 0.12 8 1 -0.32 0.28 0.25 -0.13 -0.07 -0.16 0.14 -0.01 0.11 9 1 0.33 0.15 -0.33 -0.30 -0.01 0.14 0.24 -0.09 -0.06 10 1 -0.22 0.29 0.36 -0.01 -0.11 -0.16 0.24 -0.08 -0.07 11 6 -0.01 -0.00 -0.02 -0.08 -0.04 -0.14 -0.05 -0.04 0.03 12 6 -0.01 -0.01 0.00 -0.07 -0.08 0.01 -0.07 -0.08 0.01 13 1 -0.01 -0.01 0.02 -0.06 -0.09 0.15 -0.08 -0.09 -0.01 16 17 18 A A A Frequencies -- 1040.0646 1124.5330 1165.3974 Red. masses -- 3.9358 2.2158 3.7266 Frc consts -- 2.5085 1.6509 2.9820 IR Inten -- 108.6712 75.5705 449.7986 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.12 0.10 -0.08 0.00 0.21 0.02 -0.14 -0.05 2 8 -0.15 0.08 -0.14 -0.04 0.01 -0.06 -0.18 0.06 0.06 3 6 -0.06 -0.06 0.03 0.11 0.01 0.02 0.37 0.08 -0.08 4 8 0.03 -0.02 -0.02 -0.01 -0.00 -0.01 -0.04 -0.02 0.01 5 6 -0.20 0.06 0.05 0.03 0.01 -0.19 0.03 0.08 0.07 6 1 -0.40 0.11 0.28 -0.39 0.10 0.27 0.09 -0.22 -0.11 7 1 -0.11 -0.03 0.17 0.46 -0.25 0.04 -0.39 0.06 0.17 8 1 -0.07 0.07 0.18 0.53 -0.10 0.03 0.02 -0.10 -0.19 9 1 0.43 -0.10 0.03 -0.10 0.05 0.16 -0.23 0.24 -0.52 10 1 0.43 -0.18 0.04 -0.09 0.01 0.20 0.04 0.07 0.25 11 6 0.02 0.01 -0.02 -0.01 -0.00 -0.01 -0.04 -0.01 0.00 12 6 0.03 0.04 -0.00 -0.01 -0.02 0.00 -0.05 -0.06 0.00 13 1 0.03 0.04 0.01 -0.01 -0.03 0.01 -0.04 -0.09 0.00 19 20 21 A A A Frequencies -- 1172.4178 1301.9085 1403.7683 Red. masses -- 1.8278 1.1151 1.2294 Frc consts -- 1.4803 1.1136 1.4274 IR Inten -- 162.4813 0.8819 2.2442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.14 -0.00 -0.01 -0.03 -0.00 -0.09 0.03 -0.00 2 8 0.09 0.03 -0.01 -0.01 -0.02 -0.00 -0.02 0.01 -0.02 3 6 -0.15 -0.03 0.03 -0.00 0.00 0.00 0.03 0.02 -0.00 4 8 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 5 6 0.03 0.10 -0.01 0.03 0.08 0.01 -0.06 0.02 0.06 6 1 -0.12 -0.20 0.02 -0.04 -0.12 -0.01 0.31 -0.08 -0.32 7 1 -0.24 -0.04 0.21 -0.20 -0.00 0.16 0.34 0.06 -0.10 8 1 0.28 -0.18 -0.22 0.17 -0.10 -0.16 0.24 -0.24 -0.11 9 1 -0.09 0.20 -0.44 0.62 -0.22 0.13 0.46 -0.15 0.11 10 1 0.27 0.04 0.55 -0.59 0.21 -0.10 0.48 -0.18 0.12 11 6 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.02 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 13 1 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 22 23 24 A A A Frequencies -- 1424.6669 1483.8524 1501.9406 Red. masses -- 1.3223 1.0378 1.0495 Frc consts -- 1.5813 1.3463 1.3948 IR Inten -- 15.2317 7.6580 2.7025 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.01 -0.01 -0.02 -0.00 -0.04 0.01 0.01 2 8 0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.12 0.04 0.02 -0.01 -0.04 -0.00 -0.00 0.00 -0.05 6 1 0.27 -0.06 -0.37 0.22 0.67 0.05 0.20 -0.04 -0.23 7 1 0.42 -0.08 0.05 -0.41 0.21 -0.21 -0.16 -0.37 0.47 8 1 0.39 -0.19 0.04 0.44 -0.12 0.20 0.09 0.33 0.52 9 1 -0.39 0.13 -0.13 0.03 -0.01 -0.03 0.17 0.10 -0.17 10 1 -0.40 0.15 -0.14 -0.03 0.01 0.04 0.08 -0.16 -0.18 11 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 26 27 A A A Frequencies -- 1519.8107 1776.8834 2196.3441 Red. masses -- 1.0914 12.6716 5.9245 Frc consts -- 1.4853 23.5722 16.8385 IR Inten -- 2.8743 328.5454 53.3563 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.08 0.04 -0.02 0.01 0.00 -0.00 0.00 2 8 -0.01 0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 3 6 0.01 0.01 -0.00 -0.17 0.77 0.14 -0.05 -0.06 0.00 4 8 0.00 -0.01 -0.00 0.12 -0.53 -0.11 0.00 -0.00 -0.00 5 6 -0.01 0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.00 6 1 0.07 -0.02 -0.10 -0.02 0.01 0.02 -0.00 -0.00 0.00 7 1 -0.05 -0.14 0.17 0.02 -0.00 -0.01 0.00 -0.00 0.00 8 1 0.03 0.12 0.19 0.01 -0.01 -0.00 0.00 0.00 -0.00 9 1 -0.21 -0.39 0.49 -0.13 0.09 -0.07 0.00 0.00 0.00 10 1 0.06 0.37 0.54 -0.09 -0.01 -0.06 -0.00 -0.00 0.00 11 6 -0.00 0.00 0.00 0.02 0.01 -0.00 0.35 0.40 -0.03 12 6 -0.00 -0.00 0.00 -0.03 -0.04 0.00 -0.26 -0.29 0.03 13 1 -0.00 -0.00 0.00 -0.07 -0.04 0.01 -0.49 -0.55 0.05 28 29 30 A A A Frequencies -- 3015.3757 3038.3585 3058.9827 Red. masses -- 1.0575 1.0349 1.1072 Frc consts -- 5.6653 5.6290 6.1040 IR Inten -- 28.0467 14.2653 14.1631 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.06 0.00 -0.00 -0.00 -0.03 -0.09 -0.02 2 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.01 -0.04 0.02 0.01 0.01 0.02 0.00 6 1 0.04 -0.02 0.05 0.41 -0.17 0.45 -0.02 0.02 -0.03 7 1 0.00 0.01 0.00 -0.09 -0.43 -0.34 -0.03 -0.13 -0.11 8 1 -0.02 -0.04 0.02 0.20 0.42 -0.28 -0.06 -0.12 0.08 9 1 -0.08 -0.44 -0.32 0.00 0.01 0.01 0.09 0.64 0.50 10 1 0.33 0.64 -0.41 -0.00 -0.00 0.00 0.21 0.39 -0.27 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3103.0482 3114.0341 3454.3034 Red. masses -- 1.1009 1.1043 1.1621 Frc consts -- 6.2457 6.3095 8.1702 IR Inten -- 20.8145 22.6007 58.7740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 2 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.03 0.01 -0.08 -0.03 -0.09 -0.00 -0.00 0.00 0.00 6 1 0.51 -0.20 0.53 -0.03 -0.01 -0.03 0.00 -0.00 0.00 7 1 0.06 0.38 0.28 0.09 0.50 0.41 -0.00 -0.00 -0.00 8 1 -0.17 -0.32 0.20 0.27 0.54 -0.38 -0.00 0.00 -0.00 9 1 0.01 0.07 0.05 0.02 0.14 0.11 0.00 0.00 0.00 10 1 -0.02 -0.03 0.02 0.06 0.11 -0.08 -0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.08 0.01 13 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.66 0.74 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 98.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 376.480352 1083.599157 1370.652701 X 0.999985 0.004972 0.002320 Y -0.004968 0.999986 -0.001716 Z -0.002329 0.001704 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23006 0.07993 0.06319 Rotational constants (GHZ): 4.79372 1.66551 1.31670 1 imaginary frequencies ignored. Zero-point vibrational energy 257427.1 (Joules/Mol) 61.52656 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.88 226.86 270.85 349.05 370.93 (Kelvin) 529.37 768.05 874.86 943.11 1044.85 1076.77 1185.89 1212.01 1339.38 1496.42 1617.95 1676.75 1686.85 1873.16 2019.71 2049.78 2134.93 2160.96 2186.67 2556.54 3160.05 4338.45 4371.52 4401.19 4464.59 4480.40 4969.97 Zero-point correction= 0.098049 (Hartree/Particle) Thermal correction to Energy= 0.105227 Thermal correction to Enthalpy= 0.106171 Thermal correction to Gibbs Free Energy= 0.066230 Sum of electronic and zero-point Energies= -344.519624 Sum of electronic and thermal Energies= -344.512446 Sum of electronic and thermal Enthalpies= -344.511502 Sum of electronic and thermal Free Energies= -344.551443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 66.031 24.682 84.063 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.659 Rotational 0.889 2.981 27.816 Vibrational 64.253 18.721 16.588 Vibration 1 0.596 1.974 4.491 Vibration 2 0.621 1.894 2.578 Vibration 3 0.633 1.856 2.245 Vibration 4 0.659 1.775 1.784 Vibration 5 0.667 1.750 1.677 Vibration 6 0.741 1.538 1.088 Vibration 7 0.889 1.175 0.579 Vibration 8 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.343773D-30 -30.463728 -70.145325 Total V=0 0.432070D+15 14.635555 33.699610 Vib (Bot) 0.336605D-43 -43.472880 -100.100005 Vib (Bot) 1 0.350094D+01 0.544185 1.253031 Vib (Bot) 2 0.128310D+01 0.108259 0.249276 Vib (Bot) 3 0.106384D+01 0.026875 0.061883 Vib (Bot) 4 0.807274D+00 -0.092979 -0.214092 Vib (Bot) 5 0.754207D+00 -0.122509 -0.282088 Vib (Bot) 6 0.495520D+00 -0.304939 -0.702147 Vib (Bot) 7 0.298523D+00 -0.525023 -1.208910 Vib (Bot) 8 0.243533D+00 -0.613443 -1.412504 Vib (V=0) 0.423060D+02 1.626402 3.744930 Vib (V=0) 1 0.403646D+01 0.606001 1.395369 Vib (V=0) 2 0.187708D+01 0.273482 0.629715 Vib (V=0) 3 0.167548D+01 0.224139 0.516099 Vib (V=0) 4 0.144957D+01 0.161240 0.371270 Vib (V=0) 5 0.140489D+01 0.147643 0.339960 Vib (V=0) 6 0.120395D+01 0.080607 0.185605 Vib (V=0) 7 0.108234D+01 0.034362 0.079122 Vib (V=0) 8 0.105615D+01 0.023728 0.054635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381538D+08 7.581537 17.457135 Rotational 0.267679D+06 5.427615 12.497545 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004268 0.000011364 -0.000013103 2 8 -0.000026945 0.000020008 0.000033531 3 6 0.000022151 0.000010101 0.000008909 4 8 -0.000001895 -0.000001001 0.000004896 5 6 -0.000002431 -0.000021627 -0.000000301 6 1 -0.000007569 -0.000000376 -0.000009374 7 1 0.000002350 0.000001092 -0.000003530 8 1 0.000008669 -0.000002398 0.000003419 9 1 -0.000001204 -0.000013857 -0.000013165 10 1 -0.000006570 0.000002824 -0.000002506 11 6 0.000021231 -0.000020773 -0.000013918 12 6 -0.000011499 0.000014807 0.000004993 13 1 -0.000000554 -0.000000164 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033531 RMS 0.000012277 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043260 RMS 0.000011606 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01435 0.00241 0.00378 0.02865 0.03902 Eigenvalues --- 0.04343 0.04481 0.04659 0.04927 0.06133 Eigenvalues --- 0.06177 0.07670 0.09738 0.12037 0.12463 Eigenvalues --- 0.13312 0.14143 0.16556 0.17430 0.23323 Eigenvalues --- 0.23713 0.29154 0.31103 0.32354 0.33551 Eigenvalues --- 0.33618 0.34311 0.34587 0.34992 0.40028 Eigenvalues --- 0.40716 0.87934 1.07914 Eigenvectors required to have negative eigenvalues: D13 D14 D2 D3 D1 1 0.71643 0.69056 -0.04701 -0.04615 -0.03752 D15 A9 A19 A8 A7 1 -0.02772 0.02642 0.02373 -0.02128 0.01569 Angle between quadratic step and forces= 64.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066688 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74096 0.00004 0.00000 0.00012 0.00012 2.74108 R2 2.85611 0.00000 0.00000 0.00000 0.00000 2.85611 R3 2.06607 0.00001 0.00000 0.00001 0.00001 2.06609 R4 2.06895 -0.00000 0.00000 -0.00001 -0.00001 2.06894 R5 2.57786 0.00003 0.00000 0.00009 0.00009 2.57796 R6 2.26629 -0.00000 0.00000 -0.00001 -0.00001 2.26628 R7 2.73832 -0.00000 0.00000 -0.00002 -0.00002 2.73830 R8 2.06435 0.00001 0.00000 0.00002 0.00002 2.06436 R9 2.06177 -0.00000 0.00000 -0.00001 -0.00001 2.06176 R10 2.06150 -0.00000 0.00000 -0.00001 -0.00001 2.06149 R11 2.26726 -0.00000 0.00000 -0.00000 -0.00000 2.26725 R12 2.01056 0.00000 0.00000 0.00000 0.00000 2.01056 A1 1.88333 0.00002 0.00000 0.00008 0.00008 1.88340 A2 1.89044 0.00001 0.00000 0.00013 0.00013 1.89057 A3 1.89900 -0.00001 0.00000 -0.00006 -0.00006 1.89895 A4 1.94623 -0.00001 0.00000 -0.00009 -0.00009 1.94615 A5 1.94220 -0.00001 0.00000 -0.00005 -0.00005 1.94216 A6 1.90135 0.00000 0.00000 -0.00001 -0.00001 1.90134 A7 2.02199 -0.00001 0.00000 -0.00011 -0.00011 2.02188 A8 2.15081 0.00001 0.00000 0.00000 0.00000 2.15082 A9 1.98100 -0.00001 0.00000 -0.00004 -0.00004 1.98096 A10 2.15072 -0.00000 0.00000 0.00003 0.00003 2.15075 A11 1.91333 0.00002 0.00000 0.00008 0.00008 1.91341 A12 1.93442 0.00000 0.00000 0.00005 0.00005 1.93447 A13 1.93199 -0.00002 0.00000 -0.00012 -0.00012 1.93188 A14 1.89337 -0.00000 0.00000 0.00001 0.00001 1.89338 A15 1.89371 -0.00000 0.00000 -0.00003 -0.00003 1.89368 A16 1.89611 0.00000 0.00000 0.00000 0.00000 1.89611 A17 3.14163 0.00002 0.00000 0.00039 0.00039 3.14201 A18 3.15164 -0.00000 0.00000 0.00003 0.00003 3.15168 A19 3.12578 0.00004 0.00000 0.00087 0.00087 3.12665 A20 3.14581 -0.00000 0.00000 -0.00026 -0.00026 3.14554 D1 3.13448 0.00000 0.00000 0.00104 0.00104 3.13552 D2 -1.03940 0.00000 0.00000 0.00106 0.00106 -1.03834 D3 1.02508 0.00001 0.00000 0.00108 0.00108 1.02616 D4 3.13562 0.00000 0.00000 -0.00008 -0.00008 3.13553 D5 -1.05801 0.00001 0.00000 0.00001 0.00001 -1.05800 D6 1.04716 0.00000 0.00000 -0.00003 -0.00003 1.04714 D7 1.06155 -0.00001 0.00000 -0.00025 -0.00025 1.06130 D8 -3.13208 -0.00001 0.00000 -0.00015 -0.00015 -3.13223 D9 -1.02691 -0.00001 0.00000 -0.00019 -0.00019 -1.02710 D10 -1.06538 0.00000 0.00000 -0.00013 -0.00013 -1.06551 D11 1.02418 0.00001 0.00000 -0.00004 -0.00004 1.02414 D12 3.12935 0.00000 0.00000 -0.00007 -0.00007 3.12928 D13 1.60290 0.00000 0.00000 0.00011 0.00011 1.60301 D14 -1.57660 -0.00000 0.00000 0.00002 0.00002 -1.57658 D15 3.10004 -0.00000 0.00000 -0.00010 -0.00010 3.09993 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-3.638309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4505 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5114 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3641 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1993 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4491 -DE/DX = 0.0 ! ! R8 R(5,6) 1.0924 -DE/DX = 0.0 ! ! R9 R(5,7) 1.091 -DE/DX = 0.0 ! ! R10 R(5,8) 1.0909 -DE/DX = 0.0 ! ! R11 R(11,12) 1.1998 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0639 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9066 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.314 -DE/DX = 0.0 ! ! A3 A(2,1,10) 108.8049 -DE/DX = 0.0 ! ! A4 A(5,1,9) 111.511 -DE/DX = 0.0 ! ! A5 A(5,1,10) 111.2801 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.9393 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8515 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2324 -DE/DX = 0.0 ! ! A9 A(2,3,11) 113.5028 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.2271 -DE/DX = 0.0 ! ! A11 A(1,5,6) 109.6258 -DE/DX = 0.0 ! ! A12 A(1,5,7) 110.8342 -DE/DX = 0.0 ! ! A13 A(1,5,8) 110.695 -DE/DX = 0.0 ! ! A14 A(6,5,7) 108.4819 -DE/DX = 0.0 ! ! A15 A(6,5,8) 108.5014 -DE/DX = 0.0 ! ! A16 A(7,5,8) 108.6388 -DE/DX = 0.0 ! ! A17 L(3,11,12,10,-1) 180.0019 -DE/DX = 0.0 ! ! A18 L(11,12,13,7,-1) 180.5759 -DE/DX = 0.0 ! ! A19 L(3,11,12,10,-2) 179.0941 -DE/DX = 0.0 ! ! A20 L(11,12,13,7,-2) 180.2414 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.5926 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) -59.5532 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 58.7327 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 179.6576 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) -60.6197 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) 59.9979 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) 60.8222 -DE/DX = 0.0 ! ! D8 D(9,1,5,7) -179.4552 -DE/DX = 0.0 ! ! D9 D(9,1,5,8) -58.8375 -DE/DX = 0.0 ! ! D10 D(10,1,5,6) -61.0416 -DE/DX = 0.0 ! ! D11 D(10,1,5,7) 58.681 -DE/DX = 0.0 ! ! D12 D(10,1,5,8) 179.2987 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 91.8394 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) -90.3324 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) 177.619 -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 0.137032D+01 0.348300D+01 0.116180D+02 x -0.705212D+00 -0.179247D+01 -0.597904D+01 y -0.117407D+01 -0.298419D+01 -0.995419D+01 z 0.447637D-01 0.113778D+00 0.379522D+00 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 0.661452D+02 0.980171D+01 0.109059D+02 aniso 0.328981D+02 0.487500D+01 0.542417D+01 xx 0.603134D+02 0.893752D+01 0.994433D+01 yx 0.612321D+01 0.907366D+00 0.100958D+01 yy 0.584493D+02 0.866130D+01 0.963699D+01 zx 0.679196D+01 0.100646D+01 0.111984D+01 zy -0.117906D+02 -0.174718D+01 -0.194401D+01 zz 0.796731D+02 0.118063D+02 0.131363D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00823942 0.01150497 -0.00104320 8 0.27145335 2.13866086 -1.70948358 6 2.58798342 2.42079347 -2.80468882 8 3.13354345 1.51262502 -4.80810420 6 -2.65777049 0.03255553 1.02330533 1 -2.91821325 -1.55943312 2.31143216 1 -3.03273539 1.77712782 2.05615627 1 -4.02790101 -0.13401808 -0.50795679 1 0.40079840 -1.72097046 -1.05607369 1 1.39838835 0.20134941 1.51948937 6 4.29417285 4.00116657 -1.35909691 6 5.73032880 5.28828129 -0.16693820 1 7.01419304 6.43451629 0.87238481 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.137032D+01 0.348300D+01 0.116180D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.137032D+01 0.348300D+01 0.116180D+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 0.661452D+02 0.980171D+01 0.109059D+02 aniso 0.328981D+02 0.487500D+01 0.542417D+01 xx 0.715925D+02 0.106089D+02 0.118040D+02 yx 0.165925D+02 0.245875D+01 0.273573D+01 yy 0.620461D+02 0.919428D+01 0.102300D+02 zx 0.817715D+00 0.121173D+00 0.134823D+00 zy 0.778697D+01 0.115391D+01 0.128390D+01 zz 0.647971D+02 0.960194D+01 0.106836D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H6O2\ESSELMAN\23-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C5H6O2\\0,1\C,0.0009264212,0.0003715974,0.0074420953\O,0. 0891232336,1.0409569621,1.0140271719\C,1.2350950367,1.0572619121,1.753 8785619\O,2.2005467937,1.7033716995,1.4560638343\C,-1.3317590469,0.141 5460024,-0.6913480042\H,-1.42532153,-0.6272154705,-1.4618034037\H,-2.1 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WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 17 minutes 2.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 4.7 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 23 08:14:39 2026.