Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/62218/Gau-563345.inp" -scrdir="/scratch/webmo-1704971/62218/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 563348. 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 4-Sep-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity fre q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C2H4O2 acetic acid TS --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 1 D3 0 H 5 B6 2 A5 1 D4 0 H 5 B7 2 A6 1 D5 0 Variables: B1 1.20125 B2 1.39151 B3 0.97048 B4 1.51075 B5 1.09102 B6 1.09624 B7 1.09572 A1 121.5991 A2 110.2229 A3 125.18115 A4 110.45261 A5 110.45261 A6 109.17313 D1 -95.99998 D2 175.34004 D3 4.15965 D4 125.97819 D5 -116.88367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2013 estimate D2E/DX2 ! ! R2 R(2,3) 1.3915 estimate D2E/DX2 ! ! R3 R(2,5) 1.5108 estimate D2E/DX2 ! ! R4 R(3,4) 0.9705 estimate D2E/DX2 ! ! R5 R(5,6) 1.091 estimate D2E/DX2 ! ! R6 R(5,7) 1.0962 estimate D2E/DX2 ! ! R7 R(5,8) 1.0957 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.5991 estimate D2E/DX2 ! ! A2 A(1,2,5) 125.1811 estimate D2E/DX2 ! ! A3 A(3,2,5) 113.0764 estimate D2E/DX2 ! ! A4 A(2,3,4) 110.2229 estimate D2E/DX2 ! ! A5 A(2,5,6) 110.4526 estimate D2E/DX2 ! ! A6 A(2,5,7) 110.4526 estimate D2E/DX2 ! ! A7 A(2,5,8) 109.1731 estimate D2E/DX2 ! ! A8 A(6,5,7) 109.9227 estimate D2E/DX2 ! ! A9 A(6,5,8) 109.9753 estimate D2E/DX2 ! ! A10 A(7,5,8) 106.793 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -96.0 estimate D2E/DX2 ! ! D2 D(5,2,3,4) 88.1391 estimate D2E/DX2 ! ! D3 D(1,2,5,6) 4.1596 estimate D2E/DX2 ! ! D4 D(1,2,5,7) 125.9782 estimate D2E/DX2 ! ! D5 D(1,2,5,8) -116.8837 estimate D2E/DX2 ! ! D6 D(3,2,5,6) 179.8461 estimate D2E/DX2 ! ! D7 D(3,2,5,7) -58.3354 estimate D2E/DX2 ! ! D8 D(3,2,5,8) 58.8027 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= 35 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 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.201253 3 8 0 1.185195 0.000000 1.930365 4 1 0 1.421050 -0.905666 2.187217 5 6 0 -1.230710 0.100317 2.071695 6 1 0 -2.132788 0.099452 1.458036 7 1 0 -1.263775 -0.730942 2.785594 8 1 0 -1.180129 1.022347 2.661530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201253 0.000000 3 O 2.265170 1.391507 0.000000 4 H 2.761074 1.952367 0.970480 0.000000 5 C 2.411769 1.510755 2.422114 2.838517 0.000000 6 H 2.585449 2.150492 3.352909 3.764536 1.091019 7 H 3.144986 2.154423 2.695023 2.756241 1.096237 8 H 3.085715 2.137827 2.678536 3.272359 1.095720 6 7 8 6 H 0.000000 7 H 1.790851 0.000000 8 H 1.791003 1.759662 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 8 0 -0.511279 1.282590 0.013357 2 6 0 -0.093429 0.156415 0.001454 3 8 0 -0.946683 -0.936666 -0.114405 4 1 0 -1.152329 -1.296220 0.763241 5 6 0 1.367004 -0.230230 0.005745 6 1 0 1.995939 0.656748 0.095371 7 1 0 1.577626 -0.922281 0.829420 8 1 0 1.601010 -0.762748 -0.922839 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7309214 9.4370122 5.2632290 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9141132912 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3647280. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059238723 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0088 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17383 -19.14947 -10.32651 -10.20343 -1.08918 Alpha occ. eigenvalues -- -1.01567 -0.75453 -0.60563 -0.50500 -0.46968 Alpha occ. eigenvalues -- -0.45738 -0.42264 -0.40370 -0.35416 -0.31242 Alpha occ. eigenvalues -- -0.27605 Alpha virt. eigenvalues -- -0.01182 0.05816 0.12003 0.15033 0.16129 Alpha virt. eigenvalues -- 0.20534 0.29972 0.33416 0.51990 0.54783 Alpha virt. eigenvalues -- 0.58168 0.60143 0.62135 0.67131 0.76103 Alpha virt. eigenvalues -- 0.79441 0.83985 0.85833 0.89032 0.92934 Alpha virt. eigenvalues -- 0.93916 1.01555 1.02646 1.07188 1.10505 Alpha virt. eigenvalues -- 1.15539 1.38612 1.41913 1.54846 1.60738 Alpha virt. eigenvalues -- 1.72454 1.73570 1.76039 1.79440 1.84569 Alpha virt. eigenvalues -- 1.91661 1.96338 2.05291 2.15695 2.19598 Alpha virt. eigenvalues -- 2.32414 2.37428 2.48261 2.62754 2.69578 Alpha virt. eigenvalues -- 2.80156 2.95585 3.04119 3.76311 4.01244 Alpha virt. eigenvalues -- 4.13511 4.41695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.941435 0.606650 -0.082293 0.001813 -0.088677 0.004657 2 C 0.606650 4.344934 0.245930 -0.006255 0.330161 -0.021988 3 O -0.082293 0.245930 8.307346 0.227004 -0.110735 0.003920 4 H 0.001813 -0.006255 0.227004 0.357910 0.003964 -0.000276 5 C -0.088677 0.330161 -0.110735 0.003964 5.321515 0.349425 6 H 0.004657 -0.021988 0.003920 -0.000276 0.349425 0.525610 7 H 0.001768 -0.017651 0.003361 0.000369 0.347120 -0.023017 8 H 0.000717 -0.021613 0.002840 -0.000301 0.359701 -0.021635 7 8 1 O 0.001768 0.000717 2 C -0.017651 -0.021613 3 O 0.003361 0.002840 4 H 0.000369 -0.000301 5 C 0.347120 0.359701 6 H -0.023017 -0.021635 7 H 0.548103 -0.025385 8 H -0.025385 0.513996 Mulliken charges: 1 1 O -0.386070 2 C 0.539831 3 O -0.597373 4 H 0.415771 5 C -0.512474 6 H 0.183304 7 H 0.165332 8 H 0.191679 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.386070 2 C 0.539831 3 O -0.181602 5 C 0.027841 Electronic spatial extent (au): = 256.3973 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6184 Y= -2.2558 Z= 1.5102 Tot= 3.1605 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8601 YY= -25.4961 ZZ= -21.2132 XY= 1.5917 XZ= -2.1667 YZ= -2.3547 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3297 YY= -2.3063 ZZ= 1.9766 XY= 1.5917 XZ= -2.1667 YZ= -2.3547 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7794 YYY= -5.5091 ZZZ= 1.0277 XYY= -1.1690 XXY= -1.5957 XXZ= 2.4341 XZZ= -2.8416 YZZ= -1.9644 YYZ= 3.2414 XYZ= 2.8696 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.8293 YYYY= -119.3041 ZZZZ= -25.9499 XXXY= 5.9637 XXXZ= -3.9261 YYYX= 6.9380 YYYZ= -5.0682 ZZZX= -2.4683 ZZZY= -1.9459 XXYY= -42.4968 XXZZ= -28.7202 YYZZ= -21.1521 XXYZ= -3.0854 YYXZ= -3.5801 ZZXY= 1.0601 N-N= 1.199141132912D+02 E-N=-7.768205532186D+02 KE= 2.270547055795D+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 8 0.000004919 -0.000076788 -0.000003569 2 6 0.000007990 0.000107809 -0.000013131 3 8 -0.000055371 -0.000019975 0.000087385 4 1 0.000042381 -0.000010573 -0.000073454 5 6 -0.000005578 0.000002469 0.000000093 6 1 0.000002536 0.000000032 0.000000529 7 1 0.000000811 -0.000002298 0.000003048 8 1 0.000002313 -0.000000677 -0.000000901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107809 RMS 0.000038871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000091147 RMS 0.000023326 Search for a saddle point. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00624 0.00919 0.01804 0.07207 0.07480 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.24959 Eigenvalues --- 0.25000 0.31275 0.34102 0.34160 0.34695 Eigenvalues --- 0.47058 0.53279 1.04196 Eigenvectors required to have negative eigenvalues: D3 D4 D5 D6 D7 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D8 D1 D2 A6 A3 1 -0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=6.236837353D-03 Lambda=-8.78280868D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250044 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27004 0.00000 0.00000 0.00000 0.00000 2.27004 R2 2.62957 -0.00000 0.00000 -0.00001 -0.00001 2.62956 R3 2.85491 0.00000 0.00000 0.00000 0.00000 2.85492 R4 1.83394 0.00000 0.00000 0.00000 0.00000 1.83394 R5 2.06173 -0.00000 0.00000 -0.00001 -0.00001 2.06172 R6 2.07159 0.00000 0.00000 0.00001 0.00001 2.07160 R7 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A1 2.12230 -0.00001 0.00000 0.00006 0.00006 2.12236 A2 2.18482 0.00001 0.00000 0.00012 0.00012 2.18494 A3 1.97355 -0.00000 0.00000 0.00008 0.00008 1.97363 A4 1.92375 -0.00001 0.00000 -0.00003 -0.00003 1.92372 A5 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A6 1.92776 -0.00000 0.00000 -0.00000 -0.00000 1.92776 A7 1.90543 -0.00000 0.00000 -0.00002 -0.00002 1.90541 A8 1.91851 0.00000 0.00000 0.00001 0.00001 1.91852 A9 1.91943 0.00000 0.00000 0.00001 0.00001 1.91944 A10 1.86389 0.00000 0.00000 -0.00000 -0.00000 1.86389 D1 -1.67552 0.00009 0.00000 0.00596 0.00596 -1.66956 D2 1.53832 0.00006 0.00000 0.00219 0.00219 1.54051 D3 0.07260 -0.00002 0.00000 0.00128 0.00128 0.07388 D4 2.19873 -0.00002 0.00000 0.00130 0.00130 2.20003 D5 -2.04000 -0.00002 0.00000 0.00128 0.00128 -2.03872 D6 3.13891 0.00002 0.00000 0.00521 0.00521 -3.13907 D7 -1.01814 0.00002 0.00000 0.00523 0.00523 -1.01292 D8 1.02630 0.00002 0.00000 0.00521 0.00521 1.03151 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005043 0.001800 NO RMS Displacement 0.002500 0.001200 NO Predicted change in Energy=-2.409588D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000878 0.000975 0.000637 2 6 0 0.000292 0.001680 1.201891 3 8 0 1.185081 -0.001219 1.931648 4 1 0 1.421057 -0.907966 2.184548 5 6 0 -1.230886 0.100732 2.071821 6 1 0 -2.132780 0.096907 1.457910 7 1 0 -1.262339 -0.729433 2.787073 8 1 0 -1.182460 1.023830 2.660161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201255 0.000000 3 O 2.265204 1.391503 0.000000 4 H 2.759085 1.952343 0.970481 0.000000 5 C 2.411845 1.510757 2.422177 2.839539 0.000000 6 H 2.585603 2.150490 3.352948 3.763978 1.091015 7 H 3.145384 2.154429 2.692938 2.755998 1.096243 8 H 3.085384 2.137813 2.680804 3.276636 1.095719 6 7 8 6 H 0.000000 7 H 1.790860 0.000000 8 H 1.791006 1.759664 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 8 0 -0.511429 1.282440 0.013560 2 6 0 -0.093328 0.156374 0.000147 3 8 0 -0.946517 -0.936912 -0.114202 4 1 0 -1.154253 -1.293601 0.764121 5 6 0 1.367133 -0.230156 0.006046 6 1 0 1.995806 0.656586 0.099718 7 1 0 1.576216 -0.924822 0.827918 8 1 0 1.602971 -0.759692 -0.923777 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7321514 9.4355717 5.2631598 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9135817806 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/62218/Gau-563348.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000140 -0.000012 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.059239026 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0088 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 8 -0.000019129 0.000071434 -0.000019913 2 6 0.000026249 -0.000433357 -0.000017797 3 8 -0.000101465 0.000171212 0.000211990 4 1 0.000059376 -0.000012254 -0.000161963 5 6 0.000024349 0.000139539 -0.000010154 6 1 0.000003065 0.000043779 -0.000006112 7 1 0.000033799 0.000011236 -0.000022417 8 1 -0.000026244 0.000008412 0.000026367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433357 RMS 0.000118054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222663 RMS 0.000066370 Search for a saddle point. Step number 2 out of a maximum of 35 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 --- -0.01481 0.01142 0.03427 0.07208 0.07480 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.24965 Eigenvalues --- 0.25008 0.31276 0.34103 0.34161 0.34695 Eigenvalues --- 0.47057 0.53279 1.04196 Eigenvectors required to have negative eigenvalues: D2 D1 D4 D5 D3 1 0.57380 0.41291 0.36290 0.35915 0.35592 D7 D8 D6 A4 A6 1 0.19589 0.19214 0.18890 -0.02137 -0.01903 RFO step: Lambda0=2.207007657D-06 Lambda=-2.14461520D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00339873 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27004 0.00002 0.00000 -0.00000 -0.00000 2.27004 R2 2.62956 -0.00001 0.00000 0.00000 0.00000 2.62956 R3 2.85492 -0.00002 0.00000 0.00001 0.00001 2.85493 R4 1.83394 -0.00002 0.00000 0.00000 0.00000 1.83395 R5 2.06172 0.00000 0.00000 -0.00000 -0.00000 2.06172 R6 2.07160 -0.00002 0.00000 0.00001 0.00001 2.07161 R7 2.07061 0.00002 0.00000 -0.00001 -0.00001 2.07060 A1 2.12236 0.00005 0.00000 -0.00003 -0.00003 2.12233 A2 2.18494 -0.00001 0.00000 -0.00000 -0.00000 2.18494 A3 1.97363 -0.00005 0.00000 0.00001 0.00001 1.97365 A4 1.92372 -0.00006 0.00000 0.00004 0.00004 1.92376 A5 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A6 1.92776 -0.00005 0.00000 0.00004 0.00004 1.92780 A7 1.90541 0.00005 0.00000 -0.00003 -0.00003 1.90538 A8 1.91852 0.00004 0.00000 -0.00003 -0.00003 1.91849 A9 1.91944 -0.00003 0.00000 0.00002 0.00002 1.91946 A10 1.86389 -0.00000 0.00000 0.00001 0.00001 1.86389 D1 -1.66956 0.00007 0.00000 -0.00228 -0.00228 -1.67183 D2 1.54051 0.00022 0.00000 -0.00195 -0.00195 1.53855 D3 0.07388 0.00006 0.00000 -0.00600 -0.00600 0.06788 D4 2.20003 0.00007 0.00000 -0.00602 -0.00602 2.19402 D5 -2.03872 0.00007 0.00000 -0.00601 -0.00601 -2.04473 D6 -3.13907 -0.00010 0.00000 -0.00634 -0.00634 3.13777 D7 -1.01292 -0.00009 0.00000 -0.00636 -0.00636 -1.01928 D8 1.03151 -0.00009 0.00000 -0.00635 -0.00635 1.02516 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.007362 0.001800 NO RMS Displacement 0.003399 0.001200 NO Predicted change in Energy= 3.136063D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000008 -0.002305 0.000112 2 6 0 0.000031 0.000760 1.201362 3 8 0 1.185218 0.000734 1.930483 4 1 0 1.421382 -0.905002 2.186813 5 6 0 -1.230794 0.100480 2.071721 6 1 0 -2.132761 0.100803 1.457905 7 1 0 -1.264379 -0.731687 2.784553 8 1 0 -1.179863 1.021725 2.662741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201254 0.000000 3 O 2.265184 1.391504 0.000000 4 H 2.759860 1.952372 0.970482 0.000000 5 C 2.411846 1.510761 2.422191 2.838711 0.000000 6 H 2.585439 2.150494 3.352958 3.764955 1.091015 7 H 3.143848 2.154462 2.695626 2.756927 1.096247 8 H 3.087122 2.137790 2.678102 3.271889 1.095715 6 7 8 6 H 0.000000 7 H 1.790844 0.000000 8 H 1.791017 1.759669 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 8 0 -0.511553 1.282440 0.013629 2 6 0 -0.093381 0.156401 0.000268 3 8 0 -0.946518 -0.936911 -0.114223 4 1 0 -1.152758 -1.294913 0.763920 5 6 0 1.367113 -0.230026 0.005930 6 1 0 1.995901 0.657280 0.093264 7 1 0 1.577693 -0.919798 0.831538 8 1 0 1.601336 -0.765048 -0.921153 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7316304 9.4360447 5.2631486 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9136061551 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/62218/Gau-563348.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000310 -0.000117 -0.000060 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.059238773 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0088 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 8 -0.000008129 0.000071294 -0.000011241 2 6 0.000011992 -0.000376288 -0.000011004 3 8 -0.000078354 0.000122828 0.000163510 4 1 0.000045440 -0.000009512 -0.000130070 5 6 0.000023481 0.000215041 -0.000013723 6 1 0.000002581 -0.000008380 -0.000001875 7 1 0.000034026 -0.000009561 -0.000019574 8 1 -0.000031037 -0.000005422 0.000023978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376288 RMS 0.000104966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176110 RMS 0.000054587 Search for a saddle point. Step number 3 out of a maximum of 35 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 --- -0.01141 0.00167 0.04782 0.07260 0.07485 Eigenvalues --- 0.16000 0.16000 0.16000 0.16253 0.24969 Eigenvalues --- 0.25032 0.31280 0.34104 0.34161 0.34695 Eigenvalues --- 0.47058 0.53281 1.04197 Eigenvectors required to have negative eigenvalues: D1 D2 D6 D7 D8 1 0.73384 0.67252 0.04136 0.03763 0.03422 D5 A6 D4 A7 A4 1 -0.03038 -0.02814 -0.02696 0.02676 -0.02461 RFO step: Lambda0=2.085796406D-06 Lambda=-7.82203595D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243031 RMS(Int)= 0.00001002 Iteration 2 RMS(Cart)= 0.00000822 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27004 0.00001 0.00000 -0.00001 -0.00001 2.27003 R2 2.62956 -0.00001 0.00000 0.00001 0.00001 2.62957 R3 2.85493 -0.00002 0.00000 0.00004 0.00004 2.85496 R4 1.83395 -0.00001 0.00000 0.00002 0.00002 1.83396 R5 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R6 2.07161 -0.00001 0.00000 0.00004 0.00004 2.07165 R7 2.07060 0.00001 0.00000 -0.00003 -0.00003 2.07057 A1 2.12233 0.00003 0.00000 -0.00019 -0.00019 2.12214 A2 2.18494 -0.00001 0.00000 -0.00006 -0.00006 2.18488 A3 1.97365 -0.00003 0.00000 0.00002 0.00002 1.97366 A4 1.92376 -0.00005 0.00000 0.00019 0.00019 1.92395 A5 1.92776 -0.00000 0.00000 0.00000 0.00000 1.92776 A6 1.92780 -0.00007 0.00000 0.00014 0.00014 1.92794 A7 1.90538 0.00007 0.00000 -0.00013 -0.00013 1.90525 A8 1.91849 0.00002 0.00000 -0.00016 -0.00016 1.91833 A9 1.91946 -0.00001 0.00000 0.00012 0.00012 1.91958 A10 1.86389 -0.00000 0.00000 0.00003 0.00003 1.86392 D1 -1.67183 0.00006 0.00000 -0.01106 -0.01106 -1.68289 D2 1.53855 0.00018 0.00000 -0.00755 -0.00755 1.53100 D3 0.06788 0.00008 0.00000 0.00341 0.00341 0.07129 D4 2.19402 0.00005 0.00000 0.00330 0.00330 2.19731 D5 -2.04473 0.00005 0.00000 0.00334 0.00334 -2.04139 D6 3.13777 -0.00004 0.00000 -0.00026 -0.00026 3.13752 D7 -1.01928 -0.00007 0.00000 -0.00036 -0.00036 -1.01964 D8 1.02516 -0.00007 0.00000 -0.00032 -0.00032 1.02484 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007696 0.001800 NO RMS Displacement 0.002431 0.001200 NO Predicted change in Energy= 6.519867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000794 -0.000002 -0.000966 2 6 0 -0.000031 -0.000004 1.200282 3 8 0 1.185753 0.000383 1.928442 4 1 0 1.418774 -0.904425 2.190886 5 6 0 -1.230186 0.099994 2.071590 6 1 0 -2.132632 0.100239 1.458479 7 1 0 -1.263461 -0.732030 2.784634 8 1 0 -1.178580 1.021353 2.662343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201248 0.000000 3 O 2.265063 1.391510 0.000000 4 H 2.763579 1.952506 0.970491 0.000000 5 C 2.411823 1.510781 2.422226 2.835503 0.000000 6 H 2.585490 2.150512 3.352986 3.762745 1.091015 7 H 3.144799 2.154597 2.695949 2.752570 1.096268 8 H 3.086026 2.137702 2.677883 3.267588 1.095698 6 7 8 6 H 0.000000 7 H 1.790759 0.000000 8 H 1.791077 1.759690 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 8 0 -0.511884 1.282503 0.013606 2 6 0 -0.093600 0.156498 0.001527 3 8 0 -0.946629 -0.936761 -0.114340 4 1 0 -1.146873 -1.300697 0.762761 5 6 0 1.366990 -0.229666 0.005487 6 1 0 1.995677 0.657622 0.093720 7 1 0 1.578501 -0.920609 0.829905 8 1 0 1.600461 -0.763243 -0.922597 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7295146 9.4381000 5.2631394 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9137952367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/62218/Gau-563348.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000259 -0.000181 -0.000190 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.059238532 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0088 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 8 0.000012476 0.000007340 0.000027499 2 6 0.000016362 0.000035083 0.000031474 3 8 0.000040815 -0.000025521 -0.000097192 4 1 -0.000045406 0.000008820 0.000041142 5 6 -0.000012783 -0.000026000 -0.000005301 6 1 -0.000001835 -0.000006129 0.000003288 7 1 0.000005136 0.000000958 -0.000002081 8 1 -0.000014764 0.000005449 0.000001171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097192 RMS 0.000029048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064253 RMS 0.000023803 Search for a saddle point. Step number 4 out of a maximum of 35 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 --- -0.01743 0.00176 0.04728 0.07257 0.07486 Eigenvalues --- 0.15983 0.16000 0.16000 0.16198 0.24897 Eigenvalues --- 0.24970 0.31270 0.34103 0.34160 0.34695 Eigenvalues --- 0.47010 0.53278 1.04167 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D3 A1 1 0.71839 0.69258 -0.02949 -0.02631 0.02418 A3 D4 A6 A8 A7 1 -0.02370 -0.02279 -0.01963 0.01379 0.01359 RFO step: Lambda0=3.032936367D-07 Lambda=-9.69815101D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134921 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27003 -0.00003 0.00000 -0.00001 -0.00001 2.27002 R2 2.62957 -0.00003 0.00000 -0.00006 -0.00006 2.62952 R3 2.85496 0.00002 0.00000 0.00001 0.00001 2.85497 R4 1.83396 -0.00001 0.00000 -0.00002 -0.00002 1.83394 R5 2.06172 -0.00000 0.00000 0.00000 0.00000 2.06172 R6 2.07165 -0.00000 0.00000 -0.00004 -0.00004 2.07161 R7 2.07057 0.00000 0.00000 0.00003 0.00003 2.07060 A1 2.12214 -0.00004 0.00000 -0.00001 -0.00001 2.12213 A2 2.18488 -0.00001 0.00000 -0.00002 -0.00002 2.18485 A3 1.97366 0.00005 0.00000 0.00007 0.00007 1.97373 A4 1.92395 -0.00003 0.00000 -0.00025 -0.00025 1.92370 A5 1.92776 0.00000 0.00000 0.00000 0.00000 1.92776 A6 1.92794 -0.00001 0.00000 -0.00013 -0.00013 1.92781 A7 1.90525 0.00002 0.00000 0.00017 0.00017 1.90542 A8 1.91833 -0.00000 0.00000 0.00010 0.00010 1.91844 A9 1.91958 -0.00001 0.00000 -0.00013 -0.00013 1.91945 A10 1.86392 -0.00000 0.00000 -0.00001 -0.00001 1.86391 D1 -1.68289 -0.00004 0.00000 0.00328 0.00328 -1.67961 D2 1.53100 -0.00006 0.00000 0.00275 0.00275 1.53375 D3 0.07129 -0.00000 0.00000 0.00136 0.00136 0.07265 D4 2.19731 -0.00001 0.00000 0.00140 0.00140 2.19872 D5 -2.04139 -0.00001 0.00000 0.00141 0.00141 -2.03998 D6 3.13752 0.00002 0.00000 0.00192 0.00192 3.13943 D7 -1.01964 0.00001 0.00000 0.00196 0.00196 -1.01768 D8 1.02484 0.00002 0.00000 0.00197 0.00197 1.02681 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003501 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy= 1.031587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000276 0.000518 -0.000465 2 6 0 0.000088 0.000324 1.200777 3 8 0 1.185612 -0.000130 1.929304 4 1 0 1.419348 -0.905525 2.189033 5 6 0 -1.230381 0.100196 2.071665 6 1 0 -2.132664 0.099158 1.458315 7 1 0 -1.263053 -0.731189 2.785454 8 1 0 -1.179832 1.022155 2.661606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201243 0.000000 3 O 2.265026 1.391480 0.000000 4 H 2.762273 1.952309 0.970480 0.000000 5 C 2.411808 1.510786 2.422262 2.836603 0.000000 6 H 2.585507 2.150518 3.353005 3.762994 1.091015 7 H 3.145051 2.154493 2.695069 2.753432 1.096249 8 H 3.085728 2.137842 2.678928 3.270322 1.095716 6 7 8 6 H 0.000000 7 H 1.790809 0.000000 8 H 1.791011 1.759681 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 8 0 -0.511701 1.282466 0.013543 2 6 0 -0.093523 0.156428 0.001321 3 8 0 -0.946675 -0.936720 -0.114341 4 1 0 -1.148937 -1.298664 0.763108 5 6 0 1.367043 -0.229843 0.005622 6 1 0 1.995734 0.657263 0.095635 7 1 0 1.577825 -0.922096 0.829102 8 1 0 1.601264 -0.761979 -0.923122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7309947 9.4370128 5.2632118 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9145663157 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/62218/Gau-563348.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 0.000085 0.000090 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.059238430 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0088 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 8 -0.000005784 -0.000002244 -0.000007558 2 6 0.000006080 0.000008191 0.000007620 3 8 0.000000154 0.000000027 -0.000000871 4 1 -0.000000012 -0.000003513 0.000002264 5 6 -0.000000135 -0.000004420 -0.000001546 6 1 0.000000960 0.000001141 -0.000000737 7 1 0.000000319 0.000000284 0.000001682 8 1 -0.000001582 0.000000534 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008191 RMS 0.000003578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007523 RMS 0.000002820 Search for a saddle point. Step number 5 out of a maximum of 35 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 --- -0.01731 0.00147 0.04652 0.07263 0.07485 Eigenvalues --- 0.15985 0.16000 0.16000 0.16225 0.24894 Eigenvalues --- 0.24976 0.31270 0.34104 0.34161 0.34695 Eigenvalues --- 0.47012 0.53279 1.04168 Eigenvectors required to have negative eigenvalues: D1 D2 D5 D3 D4 1 0.71865 0.69162 -0.03431 -0.03228 -0.02779 A1 A3 A6 A8 A7 1 0.02580 -0.02426 -0.01837 0.01424 0.01271 RFO step: Lambda0=1.383901292D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017498 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27002 0.00001 0.00000 0.00001 0.00001 2.27003 R2 2.62952 0.00000 0.00000 0.00000 0.00000 2.62952 R3 2.85497 -0.00000 0.00000 -0.00000 -0.00000 2.85497 R4 1.83394 0.00000 0.00000 0.00001 0.00001 1.83395 R5 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R6 2.07161 0.00000 0.00000 0.00000 0.00000 2.07161 R7 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07060 A1 2.12213 0.00001 0.00000 0.00003 0.00003 2.12216 A2 2.18485 -0.00001 0.00000 -0.00003 -0.00003 2.18482 A3 1.97373 0.00000 0.00000 0.00000 0.00000 1.97374 A4 1.92370 -0.00000 0.00000 -0.00001 -0.00001 1.92369 A5 1.92776 -0.00000 0.00000 -0.00002 -0.00002 1.92775 A6 1.92781 0.00000 0.00000 0.00002 0.00002 1.92783 A7 1.90542 0.00000 0.00000 0.00000 0.00000 1.90542 A8 1.91844 0.00000 0.00000 0.00003 0.00003 1.91846 A9 1.91945 -0.00000 0.00000 -0.00003 -0.00003 1.91942 A10 1.86391 -0.00000 0.00000 -0.00000 -0.00000 1.86391 D1 -1.67961 0.00000 0.00000 0.00011 0.00011 -1.67950 D2 1.53375 -0.00000 0.00000 0.00006 0.00006 1.53381 D3 0.07265 -0.00000 0.00000 0.00026 0.00026 0.07290 D4 2.19872 -0.00000 0.00000 0.00029 0.00029 2.19901 D5 -2.03998 -0.00000 0.00000 0.00030 0.00030 -2.03968 D6 3.13943 0.00000 0.00000 0.00031 0.00031 3.13975 D7 -1.01768 0.00000 0.00000 0.00035 0.00035 -1.01733 D8 1.02681 0.00000 0.00000 0.00036 0.00036 1.02717 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-9.108196D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3915 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5108 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9705 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.5889 -DE/DX = 0.0 ! ! A2 A(1,2,5) 125.1829 -DE/DX = 0.0 ! ! A3 A(3,2,5) 113.0866 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.2199 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4527 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.4552 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.1724 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.9183 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.9766 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.7941 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -96.2346 -DE/DX = 0.0 ! ! D2 D(5,2,3,4) 87.8775 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 4.1624 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) 125.9772 -DE/DX = 0.0 ! ! D5 D(1,2,5,8) -116.8822 -DE/DX = 0.0 ! ! D6 D(3,2,5,6) 179.8763 -DE/DX = 0.0 ! ! D7 D(3,2,5,7) -58.3089 -DE/DX = 0.0 ! ! D8 D(3,2,5,8) 58.8317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000276 0.000518 -0.000465 2 6 0 0.000088 0.000324 1.200777 3 8 0 1.185612 -0.000130 1.929304 4 1 0 1.419348 -0.905525 2.189033 5 6 0 -1.230381 0.100196 2.071665 6 1 0 -2.132664 0.099158 1.458315 7 1 0 -1.263053 -0.731189 2.785454 8 1 0 -1.179832 1.022155 2.661606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201243 0.000000 3 O 2.265026 1.391480 0.000000 4 H 2.762273 1.952309 0.970480 0.000000 5 C 2.411808 1.510786 2.422262 2.836603 0.000000 6 H 2.585507 2.150518 3.353005 3.762994 1.091015 7 H 3.145051 2.154493 2.695069 2.753432 1.096249 8 H 3.085728 2.137842 2.678928 3.270322 1.095716 6 7 8 6 H 0.000000 7 H 1.790809 0.000000 8 H 1.791011 1.759681 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 8 0 -0.511701 1.282466 0.013543 2 6 0 -0.093523 0.156428 0.001321 3 8 0 -0.946675 -0.936720 -0.114341 4 1 0 -1.148937 -1.298664 0.763108 5 6 0 1.367043 -0.229843 0.005622 6 1 0 1.995734 0.657263 0.095635 7 1 0 1.577825 -0.922096 0.829102 8 1 0 1.601264 -0.761979 -0.923122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7309947 9.4370128 5.2632118 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17385 -19.14946 -10.32651 -10.20347 -1.08919 Alpha occ. eigenvalues -- -1.01569 -0.75454 -0.60564 -0.50505 -0.46969 Alpha occ. eigenvalues -- -0.45738 -0.42267 -0.40370 -0.35415 -0.31244 Alpha occ. eigenvalues -- -0.27605 Alpha virt. eigenvalues -- -0.01181 0.05811 0.12005 0.15030 0.16127 Alpha virt. eigenvalues -- 0.20527 0.29978 0.33416 0.51989 0.54779 Alpha virt. eigenvalues -- 0.58167 0.60131 0.62130 0.67133 0.76108 Alpha virt. eigenvalues -- 0.79445 0.83982 0.85832 0.89032 0.92934 Alpha virt. eigenvalues -- 0.93913 1.01560 1.02654 1.07183 1.10502 Alpha virt. eigenvalues -- 1.15536 1.38625 1.41905 1.54844 1.60723 Alpha virt. eigenvalues -- 1.72453 1.73562 1.76044 1.79447 1.84568 Alpha virt. eigenvalues -- 1.91681 1.96342 2.05293 2.15691 2.19595 Alpha virt. eigenvalues -- 2.32362 2.37434 2.48299 2.62737 2.69582 Alpha virt. eigenvalues -- 2.80151 2.95586 3.04122 3.76318 4.01240 Alpha virt. eigenvalues -- 4.13503 4.41696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.941318 0.606732 -0.082285 0.001825 -0.088673 0.004659 2 C 0.606732 4.344914 0.245910 -0.006278 0.330067 -0.021969 3 O -0.082285 0.245910 8.307297 0.226990 -0.110710 0.003920 4 H 0.001825 -0.006278 0.226990 0.357990 0.003937 -0.000276 5 C -0.088673 0.330067 -0.110710 0.003937 5.321719 0.349398 6 H 0.004659 -0.021969 0.003920 -0.000276 0.349398 0.525572 7 H 0.001767 -0.017667 0.003356 0.000380 0.347120 -0.023016 8 H 0.000717 -0.021611 0.002839 -0.000303 0.359700 -0.021627 7 8 1 O 0.001767 0.000717 2 C -0.017667 -0.021611 3 O 0.003356 0.002839 4 H 0.000380 -0.000303 5 C 0.347120 0.359700 6 H -0.023016 -0.021627 7 H 0.548181 -0.025394 8 H -0.025394 0.513993 Mulliken charges: 1 1 O -0.386061 2 C 0.539904 3 O -0.597316 4 H 0.415734 5 C -0.512559 6 H 0.183339 7 H 0.165273 8 H 0.191686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.386061 2 C 0.539904 3 O -0.181582 5 C 0.027739 Electronic spatial extent (au): = 256.3979 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6250 Y= -2.2592 Z= 1.5089 Tot= 3.1656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8767 YY= -25.4827 ZZ= -21.2139 XY= 1.5896 XZ= -2.1595 YZ= -2.3587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3144 YY= -2.2916 ZZ= 1.9772 XY= 1.5896 XZ= -2.1595 YZ= -2.3587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7480 YYY= -5.5359 ZZZ= 1.0266 XYY= -1.1711 XXY= -1.5808 XXZ= 2.4187 XZZ= -2.8367 YZZ= -1.9665 YYZ= 3.2526 XYZ= 2.8667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.8785 YYYY= -119.2546 ZZZZ= -25.9503 XXXY= 5.9305 XXXZ= -3.8976 YYYX= 6.9522 YYYZ= -5.0895 ZZZX= -2.4623 ZZZY= -1.9480 XXYY= -42.5087 XXZZ= -28.7291 YYZZ= -21.1469 XXYZ= -3.0723 YYXZ= -3.5801 ZZXY= 1.0567 N-N= 1.199145663157D+02 E-N=-7.768210974104D+02 KE= 2.270547250414D+02 B after Tr= 0.000478 -0.000755 0.000797 Rot= 1.000000 0.000103 0.000126 -0.000013 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: O C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,2,B4,1,A3,3,D2,0 H,5,B5,2,A4,1,D3,0 H,5,B6,2,A5,1,D4,0 H,5,B7,2,A6,1,D5,0 Variables: B1=1.20124266 B2=1.3914805 B3=0.97047962 B4=1.51078625 B5=1.0910151 B6=1.0962493 B7=1.09571597 A1=121.58891576 A2=110.21986458 A3=125.18294694 A4=110.4526893 A5=110.4552341 A6=109.17239767 D1=-96.23462422 D2=175.37057032 D3=4.1623898 D4=125.97722247 D5=-116.88217867 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\04-Sep-2023\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq\\C2H4O2 acetic acid TS\\0,1\O,-0.000276105,0.0005177983,-0.000465 456\C,0.0000883246,0.0003244857,1.2007771337\O,1.1856117994,-0.0001302 81,1.9293043221\H,1.4193481884,-0.9055246242,2.1890331717\C,-1.2303810 843,0.1001958566,2.0716650977\H,-2.1326639502,0.09915823,1.458314863\H ,-1.2630529615,-0.7311885745,2.7854542882\H,-1.1798317195,1.0221546669 ,2.6616059512\\Version=ES64L-G16RevC.01\State=1-A\HF=-229.0592384\RMSD =3.396e-09\RMSF=3.578e-06\Dipole=-0.3437135,-0.5754326,1.0497027\Quadr upole=0.3900232,1.8724577,-2.2624808,-2.0171444,0.1434353,-1.0634331\P G=C01 [X(C2H4O2)]\\@ The archive entry for this job was punched. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 0 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 4 16:56:51 2023. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/62218/Gau-563348.chk" --------------------- C2H4O2 acetic acid TS --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.000276105,0.0005177983,-0.000465456 C,0,0.0000883246,0.0003244857,1.2007771337 O,0,1.1856117994,-0.000130281,1.9293043221 H,0,1.4193481884,-0.9055246242,2.1890331717 C,0,-1.2303810843,0.1001958566,2.0716650977 H,0,-2.1326639502,0.09915823,1.458314863 H,0,-1.2630529615,-0.7311885745,2.7854542882 H,0,-1.1798317195,1.0221546669,2.6616059512 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3915 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.5108 calculate D2E/DX2 analytically ! ! R4 R(3,4) 0.9705 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.091 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0962 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 121.5889 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 125.1829 calculate D2E/DX2 analytically ! ! A3 A(3,2,5) 113.0866 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 110.2199 calculate D2E/DX2 analytically ! ! A5 A(2,5,6) 110.4527 calculate D2E/DX2 analytically ! ! A6 A(2,5,7) 110.4552 calculate D2E/DX2 analytically ! ! A7 A(2,5,8) 109.1724 calculate D2E/DX2 analytically ! ! A8 A(6,5,7) 109.9183 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 109.9766 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 106.7941 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -96.2346 calculate D2E/DX2 analytically ! ! D2 D(5,2,3,4) 87.8775 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,6) 4.1624 calculate D2E/DX2 analytically ! ! D4 D(1,2,5,7) 125.9772 calculate D2E/DX2 analytically ! ! D5 D(1,2,5,8) -116.8822 calculate D2E/DX2 analytically ! ! D6 D(3,2,5,6) 179.8763 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,7) -58.3089 calculate D2E/DX2 analytically ! ! D8 D(3,2,5,8) 58.8317 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 8 0 -0.000276 0.000518 -0.000465 2 6 0 0.000088 0.000324 1.200777 3 8 0 1.185612 -0.000130 1.929304 4 1 0 1.419348 -0.905525 2.189033 5 6 0 -1.230381 0.100196 2.071665 6 1 0 -2.132664 0.099158 1.458315 7 1 0 -1.263053 -0.731189 2.785454 8 1 0 -1.179832 1.022155 2.661606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201243 0.000000 3 O 2.265026 1.391480 0.000000 4 H 2.762273 1.952309 0.970480 0.000000 5 C 2.411808 1.510786 2.422262 2.836603 0.000000 6 H 2.585507 2.150518 3.353005 3.762994 1.091015 7 H 3.145051 2.154493 2.695069 2.753432 1.096249 8 H 3.085728 2.137842 2.678928 3.270322 1.095716 6 7 8 6 H 0.000000 7 H 1.790809 0.000000 8 H 1.791011 1.759681 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 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 8 0 -0.511701 1.282466 0.013543 2 6 0 -0.093523 0.156428 0.001321 3 8 0 -0.946675 -0.936720 -0.114341 4 1 0 -1.148937 -1.298664 0.763108 5 6 0 1.367043 -0.229843 0.005622 6 1 0 1.995734 0.657263 0.095635 7 1 0 1.577825 -0.922096 0.829102 8 1 0 1.601264 -0.761979 -0.923122 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7309947 9.4370128 5.2632118 Standard basis: 6-31G(d) (6D, 7F) There are 68 symmetry adapted cartesian basis functions of A symmetry. There are 68 symmetry adapted basis functions of A symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9145663157 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/62218/Gau-563348.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3647280. 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) = -229.059238430 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=3651349. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 3.08D-15 3.70D-09 XBig12= 2.50D+01 3.39D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.08D-15 3.70D-09 XBig12= 4.19D+00 4.87D-01. 24 vectors produced by pass 2 Test12= 3.08D-15 3.70D-09 XBig12= 4.45D-02 4.04D-02. 24 vectors produced by pass 3 Test12= 3.08D-15 3.70D-09 XBig12= 9.19D-05 2.21D-03. 24 vectors produced by pass 4 Test12= 3.08D-15 3.70D-09 XBig12= 1.00D-07 6.62D-05. 12 vectors produced by pass 5 Test12= 3.08D-15 3.70D-09 XBig12= 5.45D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 3.08D-15 3.70D-09 XBig12= 3.27D-14 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 135 with 27 vectors. Isotropic polarizability for W= 0.000000 26.36 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17385 -19.14946 -10.32651 -10.20347 -1.08919 Alpha occ. eigenvalues -- -1.01569 -0.75454 -0.60564 -0.50505 -0.46969 Alpha occ. eigenvalues -- -0.45738 -0.42267 -0.40370 -0.35415 -0.31244 Alpha occ. eigenvalues -- -0.27605 Alpha virt. eigenvalues -- -0.01181 0.05811 0.12005 0.15030 0.16127 Alpha virt. eigenvalues -- 0.20527 0.29978 0.33416 0.51989 0.54779 Alpha virt. eigenvalues -- 0.58167 0.60131 0.62130 0.67133 0.76108 Alpha virt. eigenvalues -- 0.79445 0.83982 0.85832 0.89032 0.92934 Alpha virt. eigenvalues -- 0.93913 1.01560 1.02654 1.07183 1.10502 Alpha virt. eigenvalues -- 1.15536 1.38625 1.41905 1.54844 1.60723 Alpha virt. eigenvalues -- 1.72453 1.73562 1.76044 1.79447 1.84568 Alpha virt. eigenvalues -- 1.91681 1.96342 2.05293 2.15691 2.19595 Alpha virt. eigenvalues -- 2.32362 2.37434 2.48299 2.62737 2.69582 Alpha virt. eigenvalues -- 2.80151 2.95586 3.04122 3.76318 4.01240 Alpha virt. eigenvalues -- 4.13503 4.41696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.941318 0.606732 -0.082285 0.001825 -0.088673 0.004659 2 C 0.606732 4.344913 0.245910 -0.006278 0.330067 -0.021969 3 O -0.082285 0.245910 8.307297 0.226990 -0.110710 0.003920 4 H 0.001825 -0.006278 0.226990 0.357990 0.003937 -0.000276 5 C -0.088673 0.330067 -0.110710 0.003937 5.321719 0.349398 6 H 0.004659 -0.021969 0.003920 -0.000276 0.349398 0.525572 7 H 0.001767 -0.017667 0.003356 0.000380 0.347120 -0.023016 8 H 0.000717 -0.021611 0.002839 -0.000303 0.359700 -0.021627 7 8 1 O 0.001767 0.000717 2 C -0.017667 -0.021611 3 O 0.003356 0.002839 4 H 0.000380 -0.000303 5 C 0.347120 0.359700 6 H -0.023016 -0.021627 7 H 0.548181 -0.025394 8 H -0.025394 0.513993 Mulliken charges: 1 1 O -0.386061 2 C 0.539904 3 O -0.597316 4 H 0.415734 5 C -0.512559 6 H 0.183339 7 H 0.165273 8 H 0.191686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.386061 2 C 0.539904 3 O -0.181582 5 C 0.027739 APT charges: 1 1 O -0.650868 2 C 1.106153 3 O -0.728212 4 H 0.296411 5 C -0.080806 6 H 0.011646 7 H 0.015360 8 H 0.030317 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.650868 2 C 1.106153 3 O -0.431801 5 C -0.023483 Electronic spatial extent (au): = 256.3979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6250 Y= -2.2592 Z= 1.5089 Tot= 3.1656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.8767 YY= -25.4828 ZZ= -21.2139 XY= 1.5896 XZ= -2.1595 YZ= -2.3587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3144 YY= -2.2916 ZZ= 1.9772 XY= 1.5896 XZ= -2.1595 YZ= -2.3587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.7480 YYY= -5.5359 ZZZ= 1.0266 XYY= -1.1711 XXY= -1.5808 XXZ= 2.4187 XZZ= -2.8367 YZZ= -1.9665 YYZ= 3.2526 XYZ= 2.8667 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -158.8785 YYYY= -119.2546 ZZZZ= -25.9503 XXXY= 5.9305 XXXZ= -3.8976 YYYX= 6.9522 YYYZ= -5.0895 ZZZX= -2.4623 ZZZY= -1.9480 XXYY= -42.5087 XXZZ= -28.7291 YYZZ= -21.1469 XXYZ= -3.0723 YYXZ= -3.5801 ZZXY= 1.0567 N-N= 1.199145663157D+02 E-N=-7.768210957535D+02 KE= 2.270547244036D+02 Exact polarizability: 27.326 -0.273 30.956 -0.726 -1.022 20.812 Approx polarizability: 33.503 -2.161 49.344 -0.472 -0.776 29.045 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 --- -588.4042 -2.7794 -1.2579 -0.0006 0.0001 0.0007 Low frequencies --- 2.4000 149.8692 418.5704 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3194746 10.9668720 0.6299280 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 -- -588.4042 149.8690 418.5704 Red. masses -- 1.1141 1.0760 2.8510 Frc consts -- 0.2273 0.0142 0.2943 IR Inten -- 132.4246 0.6443 0.4878 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.00 -0.03 0.00 0.00 -0.05 -0.14 0.10 -0.00 2 6 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.01 0.15 0.01 3 8 -0.06 0.05 0.00 0.00 -0.01 0.04 0.22 -0.01 0.00 4 1 0.78 -0.62 -0.08 -0.03 0.05 0.06 0.28 -0.04 0.00 5 6 0.00 -0.00 0.02 -0.00 0.00 0.01 -0.09 -0.17 -0.01 6 1 -0.00 -0.00 0.04 -0.01 -0.04 0.52 0.32 -0.46 -0.00 7 1 0.03 -0.02 0.01 -0.08 -0.46 -0.37 -0.40 -0.30 -0.03 8 1 -0.00 0.02 0.01 0.09 0.52 -0.28 -0.36 -0.29 -0.01 4 5 6 A A A Frequencies -- 548.9253 601.0064 851.8442 Red. masses -- 2.2835 6.5992 6.2665 Frc consts -- 0.4054 1.4044 2.6791 IR Inten -- 19.0611 12.4447 33.4151 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.11 0.34 0.20 0.02 0.05 -0.26 -0.00 2 6 -0.01 -0.01 0.31 -0.16 0.00 -0.03 0.08 -0.19 -0.03 3 8 0.03 0.01 -0.06 0.09 -0.30 -0.01 0.22 0.33 0.04 4 1 -0.33 -0.24 -0.25 0.20 -0.27 0.04 0.04 0.14 -0.11 5 6 -0.01 0.01 0.00 -0.35 0.12 -0.00 -0.35 0.04 -0.01 6 1 0.02 0.02 -0.34 -0.48 0.21 0.01 -0.62 0.22 0.03 7 1 0.45 -0.05 -0.17 -0.31 0.15 0.01 -0.28 0.11 0.03 8 1 -0.52 0.08 -0.18 -0.26 0.13 0.02 -0.19 0.09 0.00 7 8 9 A A A Frequencies -- 983.2388 1020.9864 1170.7540 Red. masses -- 1.2758 1.6681 1.8458 Frc consts -- 0.7267 1.0245 1.4907 IR Inten -- 90.6192 21.8982 171.4272 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.03 -0.02 -0.03 0.07 0.01 -0.02 -0.01 -0.03 2 6 -0.04 -0.00 0.06 -0.12 -0.01 -0.03 0.11 0.05 0.18 3 8 0.03 0.02 0.04 0.07 0.03 -0.00 -0.05 -0.05 -0.08 4 1 -0.38 -0.49 -0.28 0.12 0.12 0.05 0.43 0.54 0.30 5 6 0.02 -0.03 -0.11 0.02 -0.17 0.03 -0.05 -0.04 -0.10 6 1 -0.08 0.02 0.23 -0.54 0.24 -0.08 -0.28 0.10 0.23 7 1 -0.32 0.15 0.14 0.64 0.05 0.04 -0.21 0.20 0.15 8 1 0.54 -0.13 0.09 0.32 0.16 -0.09 0.32 -0.07 0.03 10 11 12 A A A Frequencies -- 1242.1793 1420.9861 1494.3449 Red. masses -- 2.7644 1.3037 1.0488 Frc consts -- 2.5131 1.5510 1.3799 IR Inten -- 99.7349 33.4233 14.1386 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.01 0.01 -0.00 -0.01 -0.00 0.01 -0.02 0.00 2 6 0.31 0.14 -0.09 0.05 0.02 0.00 -0.02 0.00 -0.00 3 8 -0.07 -0.06 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 4 1 -0.36 -0.45 -0.20 -0.03 -0.02 -0.01 -0.00 0.01 0.00 5 6 -0.08 -0.08 0.05 -0.15 0.04 0.01 -0.03 -0.04 -0.01 6 1 -0.52 0.25 -0.13 0.38 -0.32 -0.09 0.34 -0.28 -0.01 7 1 0.10 0.05 0.09 0.52 -0.07 -0.24 0.01 0.48 0.41 8 1 -0.13 0.25 -0.15 0.57 -0.07 0.24 0.00 0.54 -0.32 13 14 15 A A A Frequencies -- 1506.7529 1871.9686 3061.8617 Red. masses -- 1.0509 11.5408 1.0377 Frc consts -- 1.4057 23.8279 5.7316 IR Inten -- 8.4128 237.2539 3.0110 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 0.19 -0.47 -0.00 0.00 -0.00 -0.00 2 6 0.01 0.00 -0.03 -0.31 0.71 -0.00 0.00 0.00 0.00 3 8 0.00 -0.00 0.01 0.01 -0.02 0.01 -0.00 -0.00 0.00 4 1 -0.04 -0.03 -0.02 -0.06 -0.09 -0.05 -0.00 0.00 -0.00 5 6 -0.01 0.01 -0.05 0.05 -0.04 0.00 -0.04 0.03 -0.00 6 1 0.00 -0.08 0.72 -0.18 0.16 0.01 0.23 0.33 0.03 7 1 0.43 0.26 0.06 0.14 -0.10 -0.09 0.13 -0.43 0.53 8 1 -0.36 -0.29 0.04 0.09 -0.11 0.07 0.12 -0.28 -0.51 16 17 18 A A A Frequencies -- 3121.5288 3175.7465 3750.7733 Red. masses -- 1.0993 1.1033 1.0664 Frc consts -- 6.3110 6.5562 8.8388 IR Inten -- 7.1866 9.5039 64.2693 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.03 -0.06 4 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.22 -0.39 0.89 5 6 0.01 0.01 -0.09 -0.03 -0.09 -0.01 -0.00 0.00 -0.00 6 1 -0.04 -0.06 -0.02 0.52 0.75 0.08 -0.00 -0.00 0.00 7 1 0.13 -0.43 0.49 -0.05 0.14 -0.19 0.00 -0.00 0.00 8 1 -0.16 0.37 0.62 -0.07 0.14 0.27 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 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 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 168.180234 191.240728 342.897319 X 0.999845 -0.006688 -0.016303 Y 0.006300 0.999697 -0.023777 Z 0.016457 0.023671 0.999584 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.51501 0.45291 0.25259 Rotational constants (GHZ): 10.73099 9.43701 5.26321 1 imaginary frequencies ignored. Zero-point vibrational energy 157855.2 (Joules/Mol) 37.72831 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.63 602.23 789.78 864.71 1225.61 (Kelvin) 1414.66 1468.97 1684.45 1787.22 2044.48 2150.03 2167.88 2693.35 4405.34 4491.18 4569.19 5396.53 Zero-point correction= 0.060124 (Hartree/Particle) Thermal correction to Energy= 0.064430 Thermal correction to Enthalpy= 0.065374 Thermal correction to Gibbs Free Energy= 0.033467 Sum of electronic and zero-point Energies= -228.999115 Sum of electronic and thermal Energies= -228.994808 Sum of electronic and thermal Enthalpies= -228.993864 Sum of electronic and thermal Free Energies= -229.025772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.430 13.457 67.155 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.915 Vibrational 38.653 7.496 5.044 Vibration 1 0.618 1.903 2.674 Vibration 2 0.781 1.430 0.897 Vibration 3 0.904 1.142 0.546 Vibration 4 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.404060D-15 -15.393554 -35.444969 Total V=0 0.182596D+13 12.261490 28.233124 Vib (Bot) 0.588072D-27 -27.230570 -62.700704 Vib (Bot) 1 0.135302D+01 0.131306 0.302343 Vib (Bot) 2 0.419955D+00 -0.376797 -0.867607 Vib (Bot) 3 0.286185D+00 -0.543353 -1.251117 Vib (Bot) 4 0.248192D+00 -0.605212 -1.393553 Vib (V=0) 0.265751D+01 0.424475 0.977389 Vib (V=0) 1 0.194245D+01 0.288351 0.663952 Vib (V=0) 2 0.115296D+01 0.061816 0.142336 Vib (V=0) 3 0.107611D+01 0.031856 0.073352 Vib (V=0) 4 0.105821D+01 0.024572 0.056579 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.375929D+05 4.575105 10.534569 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005781 -0.000002248 -0.000007547 2 6 0.000006064 0.000008194 0.000007625 3 8 0.000000154 0.000000027 -0.000000877 4 1 -0.000000011 -0.000003512 0.000002263 5 6 -0.000000122 -0.000004427 -0.000001559 6 1 0.000000960 0.000001142 -0.000000734 7 1 0.000000319 0.000000287 0.000001679 8 1 -0.000001583 0.000000536 -0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008194 RMS 0.000003577 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007511 RMS 0.000002819 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 --- -0.01746 0.00149 0.04432 0.05693 0.05811 Eigenvalues --- 0.12071 0.12704 0.13076 0.14173 0.20405 Eigenvalues --- 0.24448 0.32633 0.33928 0.34519 0.35432 Eigenvalues --- 0.37491 0.50653 0.92671 Eigenvectors required to have negative eigenvalues: D1 D2 D5 A3 D3 1 0.71682 0.69391 -0.03276 -0.02889 -0.02873 A1 D4 A6 A8 R3 1 0.02326 -0.02265 -0.01800 0.01282 -0.00891 Angle between quadratic step and forces= 79.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015879 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27002 0.00001 0.00000 0.00001 0.00001 2.27003 R2 2.62952 0.00000 0.00000 -0.00001 -0.00001 2.62951 R3 2.85497 -0.00000 0.00000 -0.00000 -0.00000 2.85497 R4 1.83394 0.00000 0.00000 0.00001 0.00001 1.83395 R5 2.06172 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R6 2.07161 0.00000 0.00000 -0.00000 -0.00000 2.07161 R7 2.07060 -0.00000 0.00000 0.00000 0.00000 2.07061 A1 2.12213 0.00001 0.00000 0.00002 0.00002 2.12215 A2 2.18485 -0.00001 0.00000 -0.00004 -0.00004 2.18482 A3 1.97373 0.00000 0.00000 0.00002 0.00002 1.97375 A4 1.92370 -0.00000 0.00000 -0.00001 -0.00001 1.92369 A5 1.92776 -0.00000 0.00000 -0.00002 -0.00002 1.92774 A6 1.92781 0.00000 0.00000 0.00002 0.00002 1.92783 A7 1.90542 0.00000 0.00000 0.00000 0.00000 1.90542 A8 1.91844 0.00000 0.00000 0.00003 0.00003 1.91847 A9 1.91945 -0.00000 0.00000 -0.00003 -0.00003 1.91942 A10 1.86391 -0.00000 0.00000 -0.00000 -0.00000 1.86391 D1 -1.67961 0.00000 0.00000 0.00011 0.00011 -1.67950 D2 1.53375 -0.00000 0.00000 0.00006 0.00006 1.53381 D3 0.07265 -0.00000 0.00000 0.00022 0.00022 0.07286 D4 2.19872 -0.00000 0.00000 0.00026 0.00026 2.19898 D5 -2.03998 -0.00000 0.00000 0.00027 0.00027 -2.03971 D6 3.13943 0.00000 0.00000 0.00027 0.00027 3.13971 D7 -1.01768 0.00000 0.00000 0.00031 0.00031 -1.01737 D8 1.02681 0.00000 0.00000 0.00033 0.00033 1.02713 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-8.754044D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3915 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5108 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9705 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.5889 -DE/DX = 0.0 ! ! A2 A(1,2,5) 125.1829 -DE/DX = 0.0 ! ! A3 A(3,2,5) 113.0866 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.2199 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4527 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.4552 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.1724 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.9183 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.9766 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.7941 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -96.2346 -DE/DX = 0.0 ! ! D2 D(5,2,3,4) 87.8775 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 4.1624 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) 125.9772 -DE/DX = 0.0 ! ! D5 D(1,2,5,8) -116.8822 -DE/DX = 0.0 ! ! D6 D(3,2,5,6) 179.8763 -DE/DX = 0.0 ! ! D7 D(3,2,5,7) -58.3089 -DE/DX = 0.0 ! ! D8 D(3,2,5,8) 58.8317 -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 0.124545D+01 0.316561D+01 0.105593D+02 x -0.343713D+00 -0.873633D+00 -0.291412D+01 y -0.575433D+00 -0.146260D+01 -0.487872D+01 z 0.104970D+01 0.266808D+01 0.889975D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.263644D+02 0.390681D+01 0.434691D+01 aniso 0.917564D+01 0.135969D+01 0.151286D+01 xx 0.273407D+02 0.405147D+01 0.450787D+01 yx -0.164544D+01 -0.243830D+00 -0.271297D+00 yy 0.210750D+02 0.312299D+01 0.347479D+01 zx 0.890449D+00 0.131951D+00 0.146815D+00 zy -0.892195D+00 -0.132210D+00 -0.147103D+00 zz 0.306777D+02 0.454596D+01 0.505806D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00081065 0.00049486 -0.00104944 6 0.62634586 1.04893934 1.91217507 8 3.15407048 1.52925127 2.45464038 1 3.83135041 0.21270707 3.53692579 6 -1.16167738 2.13707478 3.85377253 1 -3.11601404 1.71779655 3.34833973 1 -0.73990530 1.37546584 5.73356827 1 -0.88298489 4.18597772 3.96205191 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.124545D+01 0.316561D+01 0.105593D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.124545D+01 0.316561D+01 0.105593D+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 0.263644D+02 0.390681D+01 0.434691D+01 aniso 0.917564D+01 0.135969D+01 0.151286D+01 xx 0.282884D+02 0.419190D+01 0.466412D+01 yx -0.405550D+00 -0.600964D-01 -0.668662D-01 yy 0.225703D+02 0.334457D+01 0.372134D+01 zx 0.209074D+01 0.309816D+00 0.344716D+00 zy 0.356808D+01 0.528735D+00 0.588297D+00 zz 0.282346D+02 0.418394D+01 0.465526D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\04-Sep-2023 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H4O2 acetic acid TS\\0,1\O,-0.000276105,0.0005177983,-0.00046545 6\C,0.0000883246,0.0003244857,1.2007771337\O,1.1856117994,-0.000130281 ,1.9293043221\H,1.4193481884,-0.9055246242,2.1890331717\C,-1.230381084 3,0.1001958566,2.0716650977\H,-2.1326639502,0.09915823,1.458314863\H,- 1.2630529615,-0.7311885745,2.7854542882\H,-1.1798317195,1.0221546669,2 .6616059512\\Version=ES64L-G16RevC.01\State=1-A\HF=-229.0592384\RMSD=1 .486e-09\RMSF=3.577e-06\ZeroPoint=0.0601239\Thermal=0.0644301\ETot=-22 8.9948083\HTot=-228.9938642\GTot=-229.0257718\Dipole=-0.3437135,-0.575 4327,1.0497028\DipoleDeriv=-0.6039791,0.0384733,0.0868243,0.0361548,-0 .3062561,0.0048861,-0.0500233,0.0157128,-1.0423695,1.592125,-0.1669719 ,0.1052751,-0.1198449,0.2247598,0.003621,0.1859276,-0.0378341,1.501573 1,-1.2152378,0.1574436,-0.3312086,0.0551831,-0.2113599,-0.0280413,-0.2 508553,0.0274692,-0.7580381,0.3551811,-0.0674094,0.0057755,-0.0199668, 0.1908524,0.0289618,-0.000453,0.002028,0.3431986,-0.167305,0.0263224,0 .1548535,0.0603874,0.0520185,-0.0399308,0.1867846,-0.0235476,-0.127130 5,-0.0581769,0.0057749,-0.0414348,0.0010465,0.0788032,0.0007465,-0.070 1925,-0.0018494,0.0143103,0.0478032,0.0370563,0.0084142,-0.0074876,-0. 0181166,0.1007436,0.0005592,0.0831224,0.0163922,0.0495895,-0.0306891,0 .0115009,-0.0054725,-0.0107013,-0.0709869,-0.0017474,-0.0651013,0.0520 64\Polar=27.3406698,-1.6454436,21.0749635,0.8904488,-0.8921947,30.6776 535\Quadrupole=0.3900232,1.8724579,-2.2624811,-2.0171441,0.1434355,-1. 0634331\PG=C01 [X(C2H4O2)]\NImag=1\\0.10317451,-0.00414788,0.02283815, 0.00150873,-0.00024095,0.90954696,-0.10891910,0.00352480,0.03574649,0. 50211789,0.00202488,-0.07282382,0.00033143,-0.02750311,0.25473261,0.02 016452,0.00203679,-0.80353292,-0.03432983,-0.00873747,1.03001006,0.000 49534,-0.00165313,-0.05450504,-0.20247803,-0.01375826,-0.03665703,0.28 991516,0.00300143,0.02239435,0.00440560,0.01772792,-0.08659612,0.01315 054,-0.10996767,0.48116138,-0.06001496,0.01009725,-0.05952837,-0.05632 309,-0.01201639,-0.08875684,0.15811853,-0.12528197,0.16187307,0.000038 21,0.00015027,0.00117849,-0.01423604,0.03237960,-0.01120005,-0.0406894 7,0.08265631,-0.04673971,0.05833436,-0.00176366,-0.00006588,-0.0039070 0,-0.00543314,0.00109578,-0.00274355,0.11921737,-0.43814346,0.13121605 ,-0.11002582,0.43659788,-0.00308284,-0.00764437,-0.00291715,-0.0063593 9,0.02440380,-0.01072826,-0.04978982,0.10708218,-0.02538816,0.05669074 ,-0.12459370,0.03923025,0.00687295,0.00185705,0.00919512,-0.16406662,0 .00502179,0.05169641,-0.04001626,0.00566770,0.00619318,-0.00234116,-0. 00137602,0.00109352,0.53905854,0.00069541,0.02996694,-0.00049105,0.008 31179,-0.09790740,-0.00116801,0.00542701,0.01788894,-0.00233303,-0.003 83445,-0.00003065,-0.00031720,0.00563148,0.53526767,0.03383931,-0.0043 5629,-0.04240898,0.04948682,-0.00144131,-0.10724889,-0.02139645,0.0008 7500,0.00942912,-0.00106668,0.00005092,-0.00025515,0.07106736,-0.00551 886,0.55883527,0.00425592,-0.00014664,0.00049961,-0.02095034,-0.000243 03,-0.02062285,-0.00653228,0.00099562,0.00270831,-0.00029385,-0.000403 74,0.00034270,-0.23724631,-0.00070673,-0.12686915,0.25662071,-0.000440 80,-0.00032067,0.00025105,0.00275785,-0.00300229,0.00162073,0.00129609 ,0.00294198,-0.00108110,-0.00102665,0.00021381,0.00049934,-0.00093271, -0.05127272,-0.00001856,0.00029393,0.04812631,-0.00105417,-0.00006832, 0.00113586,0.01647193,0.00024071,0.01203370,0.00552827,-0.00065173,0.0 0025652,0.00050126,0.00010239,-0.00039490,-0.13366329,0.00017704,-0.14 183449,0.14064609,0.00029293,0.14802956,-0.00302914,0.00442181,0.00349 155,0.00391678,-0.02671588,0.01718509,0.00071263,0.00333464,-0.0026127 2,-0.00172634,-0.00008576,0.00068700,-0.05186944,-0.00697129,0.0033187 3,0.00321522,0.02203609,-0.01584052,0.04918040,0.00045801,-0.00126333, -0.00194449,0.00130358,0.00437638,-0.00240273,-0.00086038,-0.00025109, -0.00133205,-0.00019359,0.00041435,0.00047161,-0.00530233,-0.19790403, 0.13345364,0.00081291,0.00118287,-0.00213660,0.00481775,0.21495163,0.0 0457924,-0.00291070,-0.00122444,-0.00271053,0.01618730,-0.01701635,-0. 00098162,-0.00225193,0.00177442,0.00115504,-0.00013234,0.00004092,0.00 332632,0.13576584,-0.15592360,0.00223134,0.01283534,-0.01047132,-0.006 42635,-0.14548291,0.16991057,-0.00288868,-0.00400629,0.00288505,0.0046 1546,0.02879402,0.01376374,-0.00140709,-0.00341596,-0.00132954,0.00091 430,-0.00012922,0.00041809,-0.05039168,-0.00855322,-0.00837994,0.00093 092,-0.02398380,-0.01258958,-0.00040011,-0.00103594,-0.00117344,0.0486 2688,0.00017261,-0.00072574,0.00159541,-0.00068969,0.00012484,-0.00175 631,0.00029898,0.00060402,0.00073124,-0.00010567,-0.00008185,0.0000983 4,-0.01056696,-0.23600875,-0.12304454,-0.00060233,0.00213071,0.0020435 8,-0.00083736,-0.02150679,-0.01401060,0.01233041,0.25546356,0.00406017 ,0.00308659,-0.00107096,-0.00198240,-0.01896808,-0.01476051,-0.0003168 5,0.00267230,0.00034024,-0.00051908,0.00000723,0.00041245,-0.00890862, -0.12611473,-0.12059329,0.00106394,-0.01439973,-0.00875492,0.00019722, 0.01937353,0.01290979,0.00640562,0.13434288,0.13151719\\0.00000578,0.0 0000225,0.00000755,-0.00000606,-0.00000819,-0.00000762,-0.00000015,-0. 00000003,0.00000088,0.00000001,0.00000351,-0.00000226,0.00000012,0.000 00443,0.00000156,-0.00000096,-0.00000114,0.00000073,-0.00000032,-0.000 00029,-0.00000168,0.00000158,-0.00000054,0.00000085\\\@ The archive entry for this job was punched. ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 0 minutes 36.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.8 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 4 16:57:28 2023.