Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379177/Gau-14561.inp" -scrdir="/scratch/webmo-13362/379177/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14562. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=6GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C2H4O2 acetic acid Cs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 2 B3 1 A2 3 D1 0 H 4 B4 2 A3 1 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.51193 B2 1.20675 B3 1.34397 B4 0.9717 B5 1.11386 B6 1.11369 B7 1.11386 A1 127.37137 A2 111.94928 A3 102.24897 A4 110.40557 A5 110.40929 A6 110.40557 D1 180. D2 -180. D3 -119.07603 D4 0. D5 119.07603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 estimate D2E/DX2 ! ! R2 R(1,6) 1.1139 estimate D2E/DX2 ! ! R3 R(1,7) 1.1137 estimate D2E/DX2 ! ! R4 R(1,8) 1.1139 estimate D2E/DX2 ! ! R5 R(2,3) 1.2068 estimate D2E/DX2 ! ! R6 R(2,4) 1.344 estimate D2E/DX2 ! ! R7 R(4,5) 0.9717 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.4056 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.4093 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.4056 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.7759 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.996 estimate D2E/DX2 ! ! A6 A(7,1,8) 107.7759 estimate D2E/DX2 ! ! A7 A(1,2,3) 127.3714 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.9493 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.6794 estimate D2E/DX2 ! ! A10 A(2,4,5) 102.249 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -119.076 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 60.924 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 119.076 estimate D2E/DX2 ! ! D6 D(8,1,2,4) -60.924 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 180.0 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 35 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.511933 3 8 0 0.959028 0.000000 2.244406 4 8 0 -1.246548 0.000000 2.014288 5 1 0 -1.082821 0.000000 2.972098 6 1 0 -0.507336 0.912400 -0.388363 7 1 0 1.043781 0.000000 -0.388371 8 1 0 -0.507336 -0.912400 -0.388363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511933 0.000000 3 O 2.440716 1.206752 0.000000 4 O 2.368805 1.343965 2.217548 0.000000 5 H 3.163206 1.817852 2.167645 0.971703 0.000000 6 H 1.113863 2.168176 3.148678 2.674255 3.529357 7 H 1.113693 2.168095 2.634142 3.319395 3.976832 8 H 1.113863 2.168176 3.148678 2.674255 3.529357 6 7 8 6 H 0.000000 7 H 1.799566 0.000000 8 H 1.824801 1.799566 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.056451 -0.931602 0.000000 2 6 0 0.000000 0.149996 0.000000 3 8 0 -0.174254 1.344101 0.000000 4 8 0 1.242764 -0.361647 0.000000 5 1 0 1.794901 0.437948 0.000000 6 1 0 -0.964881 -1.563923 0.912400 7 1 0 -2.074516 -0.480099 0.000000 8 1 0 -0.964881 -1.563923 -0.912400 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6268667 9.2362007 5.3294436 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 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 121.0044919654 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.32D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=4244132. 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) = -229.079844680 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0089 ********************************************************************** 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 -- -19.19592 -19.13828 -10.32341 -10.20768 -1.11393 Alpha occ. eigenvalues -- -1.01463 -0.75548 -0.60705 -0.48683 -0.47974 Alpha occ. eigenvalues -- -0.46976 -0.40459 -0.39608 -0.39552 -0.31835 Alpha occ. eigenvalues -- -0.27617 Alpha virt. eigenvalues -- 0.01008 0.07778 0.10971 0.14770 0.16651 Alpha virt. eigenvalues -- 0.21489 0.29673 0.33104 0.52366 0.53693 Alpha virt. eigenvalues -- 0.58154 0.60910 0.63054 0.67321 0.75408 Alpha virt. eigenvalues -- 0.79156 0.83767 0.84552 0.88140 0.91749 Alpha virt. eigenvalues -- 0.92878 0.96369 1.03385 1.06265 1.09082 Alpha virt. eigenvalues -- 1.32462 1.37827 1.40174 1.49486 1.56888 Alpha virt. eigenvalues -- 1.71020 1.71920 1.79887 1.81136 1.84265 Alpha virt. eigenvalues -- 1.90821 1.96704 2.04682 2.16792 2.19325 Alpha virt. eigenvalues -- 2.32396 2.44660 2.46865 2.64057 2.69119 Alpha virt. eigenvalues -- 2.80584 2.95630 3.07696 3.79088 4.01328 Alpha virt. eigenvalues -- 4.13679 4.43112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.264877 0.344201 -0.072344 -0.102571 0.011801 0.354193 2 C 0.344201 4.286897 0.605051 0.276094 -0.008221 -0.018443 3 O -0.072344 0.605051 7.998174 -0.096187 0.016206 0.001080 4 O -0.102571 0.276094 -0.096187 8.246226 0.214173 0.002085 5 H 0.011801 -0.008221 0.016206 0.214173 0.360215 -0.000333 6 H 0.354193 -0.018443 0.001080 0.002085 -0.000333 0.521576 7 H 0.362547 -0.025315 0.002043 0.003046 -0.000331 -0.024103 8 H 0.354193 -0.018443 0.001080 0.002085 -0.000333 -0.020553 7 8 1 C 0.362547 0.354193 2 C -0.025315 -0.018443 3 O 0.002043 0.001080 4 O 0.003046 0.002085 5 H -0.000331 -0.000333 6 H -0.024103 -0.020553 7 H 0.523257 -0.024103 8 H -0.024103 0.521576 Mulliken charges: 1 1 C -0.516898 2 C 0.558180 3 O -0.455105 4 O -0.544952 5 H 0.406823 6 H 0.184497 7 H 0.182959 8 H 0.184497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035055 2 C 0.558180 3 O -0.455105 4 O -0.138130 Electronic spatial extent (au): = 253.4059 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2624 Y= -1.5133 Z= 0.0000 Tot= 1.5359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2565 YY= -26.5831 ZZ= -22.6053 XY= 3.8282 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8918 YY= -3.4348 ZZ= 0.5430 XY= 3.8282 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.8955 YYY= -2.7200 ZZZ= 0.0000 XYY= 1.8669 XXY= 5.2526 XXZ= 0.0000 XZZ= 1.2103 YZZ= 0.2596 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -121.1573 YYYY= -139.7887 ZZZZ= -25.5063 XXXY= -6.9005 XXXZ= 0.0000 YYYX= -11.9764 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.4523 XXZZ= -28.5975 YYZZ= -24.3211 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.5442 N-N= 1.210044919654D+02 E-N=-7.789154986730D+02 KE= 2.270552292265D+02 Symmetry A' KE= 2.167910414540D+02 Symmetry A" KE= 1.026418777252D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009662883 0.000000000 -0.013301191 2 6 0.001423428 0.000000000 -0.009976995 3 8 0.011661234 0.000000000 0.000817345 4 8 -0.008889666 0.000000000 -0.000380942 5 1 -0.005309459 0.000000000 0.006434565 6 1 0.001698450 -0.012091231 0.004334875 7 1 -0.011945320 0.000000000 0.007737468 8 1 0.001698450 0.012091231 0.004334875 ------------------------------------------------------------------- Cartesian Forces: Max 0.013301191 RMS 0.007058045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015431411 RMS 0.006831520 Search for a local minimum. Step number 1 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00608 0.01012 0.02433 0.07203 0.07322 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.31157 0.32194 0.32194 0.32212 Eigenvalues --- 0.53030 0.56326 1.01502 RFO step: Lambda=-3.88354232D-03 EMin= 6.08094608D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03811300 RMS(Int)= 0.00108195 Iteration 2 RMS(Cart)= 0.00097277 RMS(Int)= 0.00007605 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00007605 ClnCor: largest displacement from symmetrization is 1.05D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85714 -0.00311 0.00000 -0.00984 -0.00984 2.84729 R2 2.10490 -0.01219 0.00000 -0.03741 -0.03741 2.06749 R3 2.10457 -0.01389 0.00000 -0.04262 -0.04262 2.06196 R4 2.10490 -0.01219 0.00000 -0.03741 -0.03741 2.06749 R5 2.28043 0.00976 0.00000 0.00958 0.00958 2.29001 R6 2.53973 0.01543 0.00000 0.02721 0.02721 2.56694 R7 1.83625 0.00545 0.00000 0.01020 0.01020 1.84645 A1 1.92694 -0.00009 0.00000 -0.00498 -0.00510 1.92184 A2 1.92701 -0.00322 0.00000 -0.01091 -0.01090 1.91611 A3 1.92694 -0.00009 0.00000 -0.00498 -0.00510 1.92184 A4 1.88104 0.00321 0.00000 0.02815 0.02816 1.90920 A5 1.91979 -0.00290 0.00000 -0.03420 -0.03446 1.88534 A6 1.88104 0.00321 0.00000 0.02815 0.02816 1.90920 A7 2.22305 -0.00617 0.00000 -0.02430 -0.02430 2.19875 A8 1.95388 -0.00232 0.00000 -0.00915 -0.00915 1.94474 A9 2.10625 0.00849 0.00000 0.03345 0.03345 2.13970 A10 1.78458 0.01160 0.00000 0.07078 0.07078 1.85536 D1 -2.07827 -0.00189 0.00000 -0.02487 -0.02476 -2.10303 D2 1.06332 -0.00189 0.00000 -0.02487 -0.02476 1.03857 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.07827 0.00189 0.00000 0.02487 0.02476 2.10303 D6 -1.06332 0.00189 0.00000 0.02487 0.02476 -1.03857 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015431 0.000450 NO RMS Force 0.006832 0.000300 NO Maximum Displacement 0.122420 0.001800 NO RMS Displacement 0.038413 0.001200 NO Predicted change in Energy=-1.974793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011051 0.000000 -0.001761 2 6 0 0.020467 0.000000 1.504933 3 8 0 1.005544 0.000000 2.210722 4 8 0 -1.240901 0.000000 2.009019 5 1 0 -1.147603 0.000000 2.981655 6 1 0 -0.512622 0.885241 -0.374717 7 1 0 1.035454 0.000000 -0.377506 8 1 0 -0.512622 -0.885241 -0.374717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506723 0.000000 3 O 2.425716 1.211823 0.000000 4 O 2.368675 1.358364 2.255483 0.000000 5 H 3.200508 1.882842 2.287003 0.977101 0.000000 6 H 1.094066 2.144975 3.126176 2.645040 3.528751 7 H 1.091140 2.138639 2.588401 3.298075 4.006209 8 H 1.094066 2.144975 3.126176 2.645040 3.528751 6 7 8 6 H 0.000000 7 H 1.783311 0.000000 8 H 1.770481 1.783311 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.052587 -0.923136 0.000000 2 6 0 0.000000 0.154953 0.000000 3 8 0 -0.204322 1.349427 0.000000 4 8 0 1.251407 -0.373378 0.000000 5 1 0 1.868871 0.383896 0.000000 6 1 0 -0.942389 -1.556529 0.885241 7 1 0 -2.045249 -0.470136 0.000000 8 1 0 -0.942389 -1.556529 -0.885241 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2533638 9.4154560 5.2960590 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 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 120.6879796665 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.38D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379177/Gau-14562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001021 Ang= -0.12 deg. Initial guess 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4244132. 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) = -229.081744175 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002005850 0.000000000 -0.001413240 2 6 0.003101616 0.000000000 0.002285713 3 8 -0.002635162 0.000000000 -0.001068543 4 8 -0.000349690 0.000000000 0.000901895 5 1 0.000612399 0.000000000 -0.001502692 6 1 -0.001327341 -0.000182852 -0.000192574 7 1 -0.000080331 0.000000000 0.001182015 8 1 -0.001327341 0.000182852 -0.000192574 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101616 RMS 0.001251469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002764502 RMS 0.000882303 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.90D-03 DEPred=-1.97D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 5.0454D-01 4.0077D-01 Trust test= 9.62D-01 RLast= 1.34D-01 DXMaxT set to 4.01D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00608 0.01037 0.02433 0.07066 0.07328 Eigenvalues --- 0.15452 0.16000 0.16000 0.16830 0.24933 Eigenvalues --- 0.25534 0.31160 0.31893 0.32194 0.32958 Eigenvalues --- 0.53388 0.56689 1.03101 RFO step: Lambda=-7.14571762D-05 EMin= 6.08094608D-03 Quartic linear search produced a step of -0.01928. Iteration 1 RMS(Cart)= 0.00488948 RMS(Int)= 0.00001507 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 ClnCor: largest displacement from symmetrization is 2.30D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84729 0.00062 0.00019 0.00159 0.00178 2.84907 R2 2.06749 0.00055 0.00072 0.00029 0.00101 2.06850 R3 2.06196 -0.00048 0.00082 -0.00306 -0.00223 2.05972 R4 2.06749 0.00055 0.00072 0.00029 0.00101 2.06850 R5 2.29001 -0.00276 -0.00018 -0.00231 -0.00250 2.28751 R6 2.56694 -0.00047 -0.00052 0.00020 -0.00032 2.56661 R7 1.84645 -0.00144 -0.00020 -0.00228 -0.00248 1.84398 A1 1.92184 0.00009 0.00010 -0.00073 -0.00063 1.92121 A2 1.91611 -0.00124 0.00021 -0.00581 -0.00559 1.91051 A3 1.92184 0.00009 0.00010 -0.00073 -0.00063 1.92121 A4 1.90920 0.00097 -0.00054 0.00910 0.00856 1.91776 A5 1.88534 -0.00085 0.00066 -0.01081 -0.01016 1.87518 A6 1.90920 0.00097 -0.00054 0.00910 0.00856 1.91776 A7 2.19875 0.00095 0.00047 0.00281 0.00328 2.20203 A8 1.94474 -0.00037 0.00018 -0.00180 -0.00162 1.94312 A9 2.13970 -0.00058 -0.00064 -0.00102 -0.00166 2.13804 A10 1.85536 -0.00139 -0.00136 -0.00587 -0.00723 1.84813 D1 -2.10303 -0.00047 0.00048 -0.00712 -0.00664 -2.10966 D2 1.03857 -0.00047 0.00048 -0.00712 -0.00664 1.03193 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10303 0.00047 -0.00048 0.00712 0.00664 2.10966 D6 -1.03857 0.00047 -0.00048 0.00712 0.00664 -1.03193 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002765 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.010500 0.001800 NO RMS Displacement 0.004889 0.001200 NO Predicted change in Energy=-3.649236D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012632 0.000000 -0.002631 2 6 0 0.021700 0.000000 1.505005 3 8 0 1.003217 0.000000 2.213480 4 8 0 -1.240441 0.000000 2.006687 5 1 0 -1.142047 0.000000 2.977505 6 1 0 -0.517194 0.882396 -0.375208 7 1 0 1.038095 0.000000 -0.372000 8 1 0 -0.517194 -0.882396 -0.375208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507663 0.000000 3 O 2.427428 1.210501 0.000000 4 O 2.368027 1.358192 2.253168 0.000000 5 H 3.196012 1.876849 2.277255 0.975791 0.000000 6 H 1.094602 2.145747 3.129150 2.641048 3.522747 7 H 1.089958 2.134528 2.585715 3.293916 3.996524 8 H 1.094602 2.145747 3.129150 2.641048 3.522747 6 7 8 6 H 0.000000 7 H 1.788172 0.000000 8 H 1.764792 1.788172 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058895 -0.917342 0.000000 2 6 0 0.000000 0.155874 0.000000 3 8 0 -0.193909 1.350742 0.000000 4 8 0 1.247589 -0.380976 0.000000 5 1 0 1.863954 0.375504 0.000000 6 1 0 -0.947254 -1.555359 0.882396 7 1 0 -2.045515 -0.454106 0.000000 8 1 0 -0.947254 -1.555359 -0.882396 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2750068 9.4148869 5.2995406 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 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 120.7447352320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.36D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379177/Gau-14562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003064 Ang= 0.35 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=4244132. 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) = -229.081784865 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000604764 0.000000000 -0.000270504 2 6 0.000742787 0.000000000 0.000271336 3 8 -0.000614887 0.000000000 -0.000295455 4 8 -0.000289754 0.000000000 0.000366867 5 1 -0.000010866 0.000000000 -0.000048268 6 1 -0.000300426 0.000094954 -0.000006182 7 1 0.000168807 0.000000000 -0.000011611 8 1 -0.000300426 -0.000094954 -0.000006182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000742787 RMS 0.000287075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671561 RMS 0.000205976 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.07D-05 DEPred=-3.65D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 6.7401D-01 7.0298D-02 Trust test= 1.12D+00 RLast= 2.34D-02 DXMaxT set to 4.01D-01 ITU= 1 1 0 Eigenvalues --- 0.00608 0.01035 0.02433 0.06111 0.07343 Eigenvalues --- 0.15438 0.16000 0.16097 0.17472 0.25051 Eigenvalues --- 0.25739 0.30879 0.32194 0.32226 0.32655 Eigenvalues --- 0.53090 0.57738 0.99649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.82244216D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13120 -0.13120 Iteration 1 RMS(Cart)= 0.00101958 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000159 ClnCor: largest displacement from symmetrization is 2.32D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84907 0.00029 0.00023 0.00087 0.00110 2.85017 R2 2.06850 0.00022 0.00013 0.00058 0.00071 2.06921 R3 2.05972 0.00016 -0.00029 0.00065 0.00036 2.06008 R4 2.06850 0.00022 0.00013 0.00058 0.00071 2.06921 R5 2.28751 -0.00067 -0.00033 -0.00049 -0.00082 2.28670 R6 2.56661 0.00040 -0.00004 0.00091 0.00087 2.56748 R7 1.84398 -0.00005 -0.00032 0.00015 -0.00017 1.84381 A1 1.92121 -0.00012 -0.00008 -0.00112 -0.00121 1.92000 A2 1.91051 0.00004 -0.00073 0.00143 0.00069 1.91120 A3 1.92121 -0.00012 -0.00008 -0.00112 -0.00121 1.92000 A4 1.91776 0.00013 0.00112 0.00087 0.00199 1.91976 A5 1.87518 -0.00007 -0.00133 -0.00096 -0.00230 1.87288 A6 1.91776 0.00013 0.00112 0.00087 0.00199 1.91976 A7 2.20203 0.00003 0.00043 -0.00024 0.00019 2.20222 A8 1.94312 0.00022 -0.00021 0.00110 0.00089 1.94400 A9 2.13804 -0.00025 -0.00022 -0.00086 -0.00107 2.13696 A10 1.84813 0.00001 -0.00095 0.00097 0.00002 1.84814 D1 -2.10966 -0.00012 -0.00087 -0.00128 -0.00215 -2.11181 D2 1.03193 -0.00012 -0.00087 -0.00128 -0.00215 1.02978 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.10966 0.00012 0.00087 0.00128 0.00215 2.11181 D6 -1.03193 0.00012 0.00087 0.00128 0.00215 -1.02978 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000672 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.002477 0.001800 NO RMS Displacement 0.001020 0.001200 YES Predicted change in Energy=-2.051214D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013783 0.000000 -0.003282 2 6 0 0.021878 0.000000 1.504943 3 8 0 1.002451 0.000000 2.213986 4 8 0 -1.240571 0.000000 2.007095 5 1 0 -1.141972 0.000000 2.977801 6 1 0 -0.518104 0.881954 -0.375077 7 1 0 1.039406 0.000000 -0.372761 8 1 0 -0.518104 -0.881954 -0.375077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508247 0.000000 3 O 2.427704 1.210069 0.000000 4 O 2.369604 1.358651 2.252543 0.000000 5 H 3.197285 1.877194 2.276393 0.975701 0.000000 6 H 1.094978 2.145670 3.129406 2.640937 3.522620 7 H 1.090146 2.135682 2.587011 3.295756 3.998084 8 H 1.094978 2.145670 3.129406 2.640937 3.522620 6 7 8 6 H 0.000000 7 H 1.789884 0.000000 8 H 1.763908 1.789884 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061538 -0.915538 0.000000 2 6 0 0.000000 0.155885 0.000000 3 8 0 -0.191125 1.350764 0.000000 4 8 0 1.247367 -0.382641 0.000000 5 1 0 1.864594 0.373020 0.000000 6 1 0 -0.948805 -1.554620 0.881954 7 1 0 -2.047684 -0.450850 0.000000 8 1 0 -0.948805 -1.554620 -0.881954 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2801842 9.4064653 5.2978390 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 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 120.7319764106 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.36D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379177/Gau-14562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000837 Ang= 0.10 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=4244132. 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) = -229.081786684 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055084 0.000000000 0.000042752 2 6 0.000148984 0.000000000 0.000046733 3 8 0.000056147 0.000000000 -0.000023980 4 8 -0.000197392 0.000000000 -0.000083098 5 1 0.000049776 0.000000000 -0.000008903 6 1 0.000018926 0.000011332 0.000006692 7 1 -0.000040284 0.000000000 0.000013111 8 1 0.000018926 -0.000011332 0.000006692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197392 RMS 0.000059250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139771 RMS 0.000050678 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.82D-06 DEPred=-2.05D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-03 DXNew= 6.7401D-01 1.9167D-02 Trust test= 8.87D-01 RLast= 6.39D-03 DXMaxT set to 4.01D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00608 0.01035 0.02433 0.06072 0.07337 Eigenvalues --- 0.15345 0.16000 0.16069 0.17365 0.25456 Eigenvalues --- 0.27220 0.31384 0.32005 0.32194 0.34116 Eigenvalues --- 0.52511 0.56772 0.99844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.15037045D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85650 0.16806 -0.02456 Iteration 1 RMS(Cart)= 0.00025568 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 8.65D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85017 -0.00007 -0.00011 -0.00005 -0.00016 2.85001 R2 2.06921 0.00000 -0.00008 0.00009 0.00001 2.06922 R3 2.06008 -0.00004 -0.00011 0.00001 -0.00009 2.05998 R4 2.06921 0.00000 -0.00008 0.00009 0.00001 2.06922 R5 2.28670 0.00003 0.00006 -0.00005 0.00001 2.28671 R6 2.56748 0.00010 -0.00013 0.00032 0.00018 2.56766 R7 1.84381 0.00000 -0.00004 0.00003 0.00000 1.84380 A1 1.92000 0.00000 0.00016 -0.00019 -0.00004 1.91996 A2 1.91120 0.00000 -0.00024 0.00022 -0.00002 1.91118 A3 1.92000 0.00000 0.00016 -0.00019 -0.00004 1.91996 A4 1.91976 0.00000 -0.00008 0.00004 -0.00004 1.91972 A5 1.87288 0.00002 0.00008 0.00009 0.00017 1.87305 A6 1.91976 0.00000 -0.00008 0.00004 -0.00004 1.91972 A7 2.20222 0.00001 0.00005 -0.00002 0.00003 2.20225 A8 1.94400 -0.00014 -0.00017 -0.00028 -0.00044 1.94356 A9 2.13696 0.00013 0.00011 0.00030 0.00041 2.13738 A10 1.84814 -0.00009 -0.00018 -0.00029 -0.00047 1.84767 D1 -2.11181 0.00001 0.00014 -0.00006 0.00008 -2.11173 D2 1.02978 0.00001 0.00014 -0.00006 0.00008 1.02986 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11181 -0.00001 -0.00014 0.00006 -0.00008 2.11173 D6 -1.02978 -0.00001 -0.00014 0.00006 -0.00008 -1.02986 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-1.060393D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.095 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,8) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2101 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3587 -DE/DX = 0.0001 ! ! R7 R(4,5) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0078 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5039 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.0078 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9939 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.3081 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.9939 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1778 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3832 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 122.439 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 105.8908 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -120.9977 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 120.9977 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -59.0023 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013783 0.000000 -0.003282 2 6 0 0.021878 0.000000 1.504943 3 8 0 1.002451 0.000000 2.213986 4 8 0 -1.240571 0.000000 2.007095 5 1 0 -1.141972 0.000000 2.977801 6 1 0 -0.518104 0.881954 -0.375077 7 1 0 1.039406 0.000000 -0.372761 8 1 0 -0.518104 -0.881954 -0.375077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508247 0.000000 3 O 2.427704 1.210069 0.000000 4 O 2.369604 1.358651 2.252543 0.000000 5 H 3.197285 1.877194 2.276393 0.975701 0.000000 6 H 1.094978 2.145670 3.129406 2.640937 3.522620 7 H 1.090146 2.135682 2.587011 3.295756 3.998084 8 H 1.094978 2.145670 3.129406 2.640937 3.522620 6 7 8 6 H 0.000000 7 H 1.789884 0.000000 8 H 1.763908 1.789884 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061538 -0.915538 0.000000 2 6 0 0.000000 0.155885 0.000000 3 8 0 -0.191125 1.350764 0.000000 4 8 0 1.247367 -0.382641 0.000000 5 1 0 1.864594 0.373020 0.000000 6 1 0 -0.948805 -1.554620 0.881954 7 1 0 -2.047684 -0.450850 0.000000 8 1 0 -0.948805 -1.554620 -0.881954 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2801842 9.4064653 5.2978390 ********************************************************************** 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 -- -19.19566 -19.13901 -10.32363 -10.20061 -1.10415 Alpha occ. eigenvalues -- -1.01387 -0.75834 -0.60957 -0.48837 -0.47478 Alpha occ. eigenvalues -- -0.46706 -0.41246 -0.39316 -0.39197 -0.31839 Alpha occ. eigenvalues -- -0.27538 Alpha virt. eigenvalues -- 0.00981 0.07426 0.11543 0.15613 0.16979 Alpha virt. eigenvalues -- 0.21389 0.28881 0.33190 0.52251 0.54088 Alpha virt. eigenvalues -- 0.58309 0.60388 0.62030 0.67078 0.76114 Alpha virt. eigenvalues -- 0.78799 0.84538 0.85659 0.88993 0.92983 Alpha virt. eigenvalues -- 0.93346 0.96982 1.03402 1.06737 1.08916 Alpha virt. eigenvalues -- 1.33325 1.37580 1.40083 1.48757 1.57544 Alpha virt. eigenvalues -- 1.71396 1.73744 1.79824 1.80198 1.83976 Alpha virt. eigenvalues -- 1.89551 1.97665 2.04437 2.18812 2.21114 Alpha virt. eigenvalues -- 2.31601 2.43737 2.45782 2.64008 2.68714 Alpha virt. eigenvalues -- 2.81062 2.95240 3.06361 3.78767 4.01772 Alpha virt. eigenvalues -- 4.14410 4.43016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260583 0.348042 -0.075639 -0.104416 0.010920 0.355541 2 C 0.348042 4.293481 0.602483 0.269373 -0.005218 -0.018992 3 O -0.075639 0.602483 7.995130 -0.088100 0.011826 0.001144 4 O -0.104416 0.269373 -0.088100 8.256886 0.213991 0.002579 5 H 0.010920 -0.005218 0.011826 0.213991 0.361047 -0.000330 6 H 0.355541 -0.018992 0.001144 0.002579 -0.000330 0.520529 7 H 0.364768 -0.026004 0.002811 0.003290 -0.000319 -0.022191 8 H 0.355541 -0.018992 0.001144 0.002579 -0.000330 -0.024193 7 8 1 C 0.364768 0.355541 2 C -0.026004 -0.018992 3 O 0.002811 0.001144 4 O 0.003290 0.002579 5 H -0.000319 -0.000330 6 H -0.022191 -0.024193 7 H 0.513589 -0.022191 8 H -0.022191 0.520529 Mulliken charges: 1 1 C -0.515339 2 C 0.555828 3 O -0.450798 4 O -0.556180 5 H 0.408415 6 H 0.185913 7 H 0.186248 8 H 0.185913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042735 2 C 0.555828 3 O -0.450798 4 O -0.147765 Electronic spatial extent (au): = 253.6963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4026 Y= -1.5273 Z= 0.0000 Tot= 1.5795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8176 YY= -26.6416 ZZ= -22.6904 XY= 3.7089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2322 YY= -3.5917 ZZ= 0.3595 XY= 3.7089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1995 YYY= -3.1672 ZZZ= 0.0000 XYY= 1.6551 XXY= 5.2390 XXZ= 0.0000 XZZ= 1.2562 YZZ= 0.3614 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2558 YYYY= -138.6069 ZZZZ= -25.1726 XXXY= -5.6594 XXXZ= 0.0000 YYYX= -10.3160 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.8803 XXZZ= -28.6968 YYZZ= -24.3659 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2116 N-N= 1.207319764106D+02 E-N=-7.784190010106D+02 KE= 2.270707666883D+02 Symmetry A' KE= 2.167863962739D+02 Symmetry A" KE= 1.028437041444D+01 B after Tr= -0.013182 0.000000 0.019768 Rot= 0.999994 0.000000 0.003371 0.000000 Ang= 0.39 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,2,B3,1,A2,3,D1,0 H,4,B4,2,A3,1,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50824741 B2=1.21006872 B3=1.35865116 B4=0.97570077 B5=1.09497841 B6=1.09014556 B7=1.09497841 A1=126.17783048 A2=111.38319003 A3=105.89081314 A4=110.00777964 A5=109.50392272 A6=110.00777964 D1=180. D2=180. D3=-120.99771515 D4=0. D5=120.99771515 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\23-May-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2 acetic acid C s\\0,1\C,0.0043801077,0.,-0.0039102995\C,0.0124750503,0.,1.5043153853\ O,0.9930485785,0.,2.2133583041\O,-1.2499734788,0.,2.0064674424\H,-1.15 13746078,0.,2.9771735071\H,-0.527506544,0.8819539397,-0.375705334\H,1. 0300033688,0.,-0.3733886838\H,-0.527506544,-0.8819539397,-0.375705334\ \Version=EM64L-G09RevD.01\State=1-A'\HF=-229.0817867\RMSD=2.847e-09\RM SF=5.925e-05\Dipole=-0.5371297,0.,-0.31249\Quadrupole=-2.8948304,0.267 2533,2.6275771,0.,-2.5326648,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 5 minutes 8.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:44:06 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379177/Gau-14562.chk" --------------------- C2H4O2 acetic acid Cs --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0137829237,0.,-0.0032823261 C,0,0.0218778663,0.,1.5049433587 O,0,1.0024513945,0.,2.2139862775 O,0,-1.2405706628,0.,2.0070954158 H,0,-1.1419717917,0.,2.9778014805 H,0,-0.518103728,0.8819539397,-0.3750773606 H,0,1.0394061848,0.,-0.3727607104 H,0,-0.518103728,-0.8819539397,-0.3750773606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.095 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2101 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.3587 calculate D2E/DX2 analytically ! ! R7 R(4,5) 0.9757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.0078 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.5039 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 110.0078 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9939 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 107.3081 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 109.9939 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 126.1778 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 111.3832 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 122.439 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 105.8908 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -120.9977 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 59.0023 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 120.9977 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) -59.0023 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,2,4,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013783 0.000000 -0.003282 2 6 0 0.021878 0.000000 1.504943 3 8 0 1.002451 0.000000 2.213986 4 8 0 -1.240571 0.000000 2.007095 5 1 0 -1.141972 0.000000 2.977801 6 1 0 -0.518104 0.881954 -0.375077 7 1 0 1.039406 0.000000 -0.372761 8 1 0 -0.518104 -0.881954 -0.375077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508247 0.000000 3 O 2.427704 1.210069 0.000000 4 O 2.369604 1.358651 2.252543 0.000000 5 H 3.197285 1.877194 2.276393 0.975701 0.000000 6 H 1.094978 2.145670 3.129406 2.640937 3.522620 7 H 1.090146 2.135682 2.587011 3.295756 3.998084 8 H 1.094978 2.145670 3.129406 2.640937 3.522620 6 7 8 6 H 0.000000 7 H 1.789884 0.000000 8 H 1.763908 1.789884 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061538 -0.915538 0.000000 2 6 0 0.000000 0.155885 0.000000 3 8 0 -0.191125 1.350764 0.000000 4 8 0 1.247367 -0.382641 0.000000 5 1 0 1.864594 0.373020 0.000000 6 1 0 -0.948805 -1.554620 0.881954 7 1 0 -2.047684 -0.450850 0.000000 8 1 0 -0.948805 -1.554620 -0.881954 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2801842 9.4064653 5.2978390 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 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 120.7319764106 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 6.36D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/379177/Gau-14562.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=4244132. 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) = -229.081786684 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0089 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 symmetry-blocked form, NReq=4212984. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 3.47D-15 4.17D-09 XBig12= 2.43D+01 2.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.47D-15 4.17D-09 XBig12= 2.90D+00 5.72D-01. 24 vectors produced by pass 2 Test12= 3.47D-15 4.17D-09 XBig12= 4.40D-02 5.38D-02. 24 vectors produced by pass 3 Test12= 3.47D-15 4.17D-09 XBig12= 1.38D-04 2.41D-03. 24 vectors produced by pass 4 Test12= 3.47D-15 4.17D-09 XBig12= 1.65D-07 7.41D-05. 13 vectors produced by pass 5 Test12= 3.47D-15 4.17D-09 XBig12= 1.39D-10 2.18D-06. 3 vectors produced by pass 6 Test12= 3.47D-15 4.17D-09 XBig12= 9.47D-14 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 136 with 24 vectors. Isotropic polarizability for W= 0.000000 26.48 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 -- -19.19566 -19.13901 -10.32363 -10.20061 -1.10415 Alpha occ. eigenvalues -- -1.01387 -0.75834 -0.60957 -0.48837 -0.47478 Alpha occ. eigenvalues -- -0.46706 -0.41246 -0.39316 -0.39197 -0.31839 Alpha occ. eigenvalues -- -0.27538 Alpha virt. eigenvalues -- 0.00981 0.07426 0.11543 0.15613 0.16979 Alpha virt. eigenvalues -- 0.21389 0.28881 0.33190 0.52251 0.54088 Alpha virt. eigenvalues -- 0.58309 0.60388 0.62030 0.67078 0.76114 Alpha virt. eigenvalues -- 0.78799 0.84538 0.85659 0.88993 0.92983 Alpha virt. eigenvalues -- 0.93346 0.96982 1.03402 1.06737 1.08916 Alpha virt. eigenvalues -- 1.33325 1.37580 1.40083 1.48757 1.57544 Alpha virt. eigenvalues -- 1.71396 1.73744 1.79824 1.80198 1.83976 Alpha virt. eigenvalues -- 1.89551 1.97665 2.04437 2.18812 2.21114 Alpha virt. eigenvalues -- 2.31601 2.43737 2.45782 2.64008 2.68714 Alpha virt. eigenvalues -- 2.81062 2.95240 3.06361 3.78767 4.01772 Alpha virt. eigenvalues -- 4.14410 4.43016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260583 0.348042 -0.075639 -0.104416 0.010920 0.355541 2 C 0.348042 4.293481 0.602483 0.269373 -0.005218 -0.018992 3 O -0.075639 0.602483 7.995130 -0.088100 0.011826 0.001144 4 O -0.104416 0.269373 -0.088100 8.256886 0.213991 0.002579 5 H 0.010920 -0.005218 0.011826 0.213991 0.361047 -0.000330 6 H 0.355541 -0.018992 0.001144 0.002579 -0.000330 0.520530 7 H 0.364768 -0.026004 0.002811 0.003290 -0.000319 -0.022191 8 H 0.355541 -0.018992 0.001144 0.002579 -0.000330 -0.024193 7 8 1 C 0.364768 0.355541 2 C -0.026004 -0.018992 3 O 0.002811 0.001144 4 O 0.003290 0.002579 5 H -0.000319 -0.000330 6 H -0.022191 -0.024193 7 H 0.513590 -0.022191 8 H -0.022191 0.520530 Mulliken charges: 1 1 C -0.515339 2 C 0.555828 3 O -0.450798 4 O -0.556180 5 H 0.408415 6 H 0.185913 7 H 0.186248 8 H 0.185913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042735 2 C 0.555828 3 O -0.450798 4 O -0.147765 APT charges: 1 1 C -0.061235 2 C 1.096965 3 O -0.699824 4 O -0.686558 5 H 0.275773 6 H 0.026543 7 H 0.021791 8 H 0.026543 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.013643 2 C 1.096965 3 O -0.699824 4 O -0.410784 Electronic spatial extent (au): = 253.6963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4026 Y= -1.5273 Z= 0.0000 Tot= 1.5795 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.8176 YY= -26.6416 ZZ= -22.6904 XY= 3.7089 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2322 YY= -3.5917 ZZ= 0.3595 XY= 3.7089 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.1995 YYY= -3.1672 ZZZ= 0.0000 XYY= 1.6551 XXY= 5.2390 XXZ= 0.0000 XZZ= 1.2562 YZZ= 0.3614 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.2558 YYYY= -138.6069 ZZZZ= -25.1726 XXXY= -5.6594 XXXZ= 0.0000 YYYX= -10.3160 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -46.8803 XXZZ= -28.6968 YYZZ= -24.3659 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.2116 N-N= 1.207319764106D+02 E-N=-7.784189997280D+02 KE= 2.270707662003D+02 Symmetry A' KE= 2.167863958879D+02 Symmetry A" KE= 1.028437031236D+01 Exact polarizability: 29.913 0.797 30.835 0.000 0.000 18.685 Approx polarizability: 38.562 -4.058 48.602 0.000 0.000 25.456 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -14.2641 -0.8145 -0.0009 -0.0005 0.0014 2.6301 Low frequencies --- 77.7714 419.5836 545.7317 Diagonal vibrational polarizability: 10.0422144 3.1059629 11.0448355 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 -- 77.7580 419.5834 545.7304 Red. masses -- 1.0857 2.9093 1.6744 Frc consts -- 0.0039 0.3018 0.2938 IR Inten -- 0.6110 4.3692 18.8635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.16 -0.11 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.01 -0.08 0.13 0.00 0.00 0.00 0.23 3 8 0.00 0.00 0.05 0.08 0.16 0.00 0.00 0.00 -0.07 4 8 0.00 0.00 -0.05 -0.19 -0.11 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 0.01 0.03 -0.30 0.00 0.00 0.00 -0.71 6 1 -0.33 0.38 0.32 0.47 -0.07 -0.01 -0.32 -0.24 -0.15 7 1 0.00 0.00 -0.53 -0.05 -0.56 0.00 0.00 0.00 -0.27 8 1 0.33 -0.38 0.32 0.47 -0.07 0.01 0.32 0.24 -0.15 4 5 6 A' A" A' Frequencies -- 582.1846 688.8878 866.3533 Red. masses -- 4.2334 1.4198 3.8521 Frc consts -- 0.8454 0.3970 1.7035 IR Inten -- 42.4481 110.9507 2.6500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.20 0.00 0.00 0.00 -0.04 0.23 0.22 0.00 2 6 -0.11 -0.08 0.00 0.00 0.00 -0.13 -0.04 -0.16 0.00 3 8 0.32 0.00 0.00 0.00 0.00 0.06 0.06 -0.19 0.00 4 8 -0.05 0.22 0.00 0.00 0.00 0.10 -0.22 0.08 0.00 5 1 -0.45 0.55 0.00 0.00 0.00 -0.92 -0.51 0.31 0.00 6 1 -0.11 -0.19 0.00 0.15 0.16 0.06 0.27 0.23 0.00 7 1 -0.23 -0.32 0.00 0.00 0.00 0.09 0.28 0.30 0.00 8 1 -0.11 -0.19 0.00 -0.15 -0.16 0.06 0.27 0.23 0.00 7 8 9 A' A" A' Frequencies -- 1009.5916 1079.5472 1226.5978 Red. masses -- 1.6100 1.7701 1.9622 Frc consts -- 0.9669 1.2155 1.7394 IR Inten -- 59.9685 9.1719 214.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.13 0.00 0.00 0.00 0.17 -0.09 0.04 0.00 2 6 0.08 0.02 0.00 0.00 0.00 -0.20 0.16 0.01 0.00 3 8 0.01 0.04 0.00 0.00 0.00 0.04 0.01 -0.10 0.00 4 8 -0.11 0.04 0.00 0.00 0.00 0.03 -0.11 0.13 0.00 5 1 0.15 -0.17 0.00 0.00 0.00 -0.01 0.65 -0.53 0.00 6 1 -0.46 -0.13 0.07 -0.38 -0.49 -0.16 0.14 -0.05 -0.08 7 1 0.40 0.53 0.00 0.00 0.00 -0.35 -0.26 -0.32 0.00 8 1 -0.46 -0.13 -0.07 0.38 0.49 -0.16 0.14 -0.05 0.08 10 11 12 A' A' A' Frequencies -- 1364.3891 1433.2633 1501.0670 Red. masses -- 1.7732 1.5564 1.0529 Frc consts -- 1.9449 1.8837 1.3977 IR Inten -- 26.5474 54.9387 13.7998 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.13 0.11 0.00 0.04 -0.03 0.00 2 6 0.23 0.01 0.00 -0.13 0.00 0.00 0.03 0.01 0.00 3 8 -0.04 0.04 0.00 0.02 -0.02 0.00 0.00 -0.02 0.00 4 8 -0.06 -0.05 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 5 1 -0.57 0.41 0.00 0.22 -0.15 0.00 -0.03 0.02 0.00 6 1 -0.18 -0.25 -0.18 -0.46 -0.27 -0.19 -0.24 0.45 0.38 7 1 -0.20 -0.38 0.00 -0.14 -0.46 0.00 -0.15 -0.40 0.00 8 1 -0.18 -0.25 0.18 -0.46 -0.27 0.19 -0.24 0.45 -0.38 13 14 15 A" A' A' Frequencies -- 1505.0036 1858.0455 3073.1163 Red. masses -- 1.0461 9.1985 1.0373 Frc consts -- 1.3960 18.7102 5.7717 IR Inten -- 8.5961 286.3660 2.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.02 -0.06 0.00 0.02 0.05 0.00 2 6 0.00 0.00 0.02 -0.05 0.69 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.06 -0.42 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.36 0.28 0.00 0.00 0.00 0.00 6 1 0.48 -0.04 -0.06 -0.04 -0.14 -0.07 0.07 -0.37 0.53 7 1 0.00 0.00 -0.73 0.09 0.23 0.00 -0.36 0.18 0.00 8 1 -0.48 0.04 -0.06 -0.04 -0.14 0.07 0.07 -0.37 -0.53 16 17 18 A" A' A' Frequencies -- 3134.8016 3187.2053 3688.3507 Red. masses -- 1.1005 1.1032 1.0640 Frc consts -- 6.3720 6.6029 8.5279 IR Inten -- 5.5580 6.1600 40.8905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.07 0.06 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 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.05 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.65 0.76 0.00 6 1 -0.08 0.42 -0.56 0.02 -0.15 0.23 0.00 0.00 0.00 7 1 0.00 0.00 0.02 0.83 -0.39 0.00 0.00 0.00 0.00 8 1 0.08 -0.42 -0.56 0.02 -0.15 -0.23 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 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 -- 159.992175 191.861783 340.656108 X 0.765722 -0.643172 0.000000 Y 0.643172 0.765722 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54136 0.45144 0.25426 Rotational constants (GHZ): 11.28018 9.40647 5.29784 Zero-point vibrational energy 162940.2 (Joules/Mol) 38.94365 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 111.88 603.69 785.18 837.63 991.15 (Kelvin) 1246.49 1452.58 1553.23 1764.80 1963.05 2062.14 2159.70 2165.36 2673.31 4421.52 4510.27 4585.67 5306.71 Zero-point correction= 0.062061 (Hartree/Particle) Thermal correction to Energy= 0.066606 Thermal correction to Enthalpy= 0.067551 Thermal correction to Gibbs Free Energy= 0.034924 Sum of electronic and zero-point Energies= -229.019726 Sum of electronic and thermal Energies= -229.015180 Sum of electronic and thermal Enthalpies= -229.014236 Sum of electronic and thermal Free Energies= -229.046863 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.796 14.206 68.669 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.862 Vibrational 40.019 8.245 6.611 Vibration 1 0.599 1.964 3.947 Vibration 2 0.782 1.428 0.893 Vibration 3 0.901 1.149 0.553 Vibration 4 0.939 1.070 0.481 Q Log10(Q) Ln(Q) Total Bot 0.863540D-16 -16.063717 -36.988076 Total V=0 0.303486D+13 12.482139 28.741187 Vib (Bot) 0.129069D-27 -27.889177 -64.217203 Vib (Bot) 1 0.264943D+01 0.423152 0.974343 Vib (Bot) 2 0.418618D+00 -0.378182 -0.870796 Vib (Bot) 3 0.288742D+00 -0.539491 -1.242223 Vib (Bot) 4 0.261169D+00 -0.583078 -1.342587 Vib (V=0) 0.453606D+01 0.656679 1.512060 Vib (V=0) 1 0.319619D+01 0.504633 1.161961 Vib (V=0) 2 0.115211D+01 0.061492 0.141591 Vib (V=0) 3 0.107738D+01 0.032370 0.074535 Vib (V=0) 4 0.106410D+01 0.026983 0.062130 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182773D+08 7.261911 16.721169 Rotational 0.366056D+05 4.563548 10.507958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055085 0.000000000 0.000042764 2 6 0.000148961 0.000000000 0.000046742 3 8 0.000056142 0.000000000 -0.000023987 4 8 -0.000197367 0.000000000 -0.000083116 5 1 0.000049777 0.000000000 -0.000008894 6 1 0.000018928 0.000011331 0.000006692 7 1 -0.000040283 0.000000000 0.000013108 8 1 0.000018928 -0.000011331 0.000006692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197367 RMS 0.000059246 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139768 RMS 0.000050675 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00039 0.02275 0.04576 0.05784 0.05801 Eigenvalues --- 0.12795 0.13198 0.14276 0.15590 0.21173 Eigenvalues --- 0.25868 0.34073 0.34208 0.34848 0.35731 Eigenvalues --- 0.40705 0.49628 0.89694 Angle between quadratic step and forces= 27.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029321 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.81D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85017 -0.00007 0.00000 -0.00018 -0.00018 2.85000 R2 2.06921 0.00000 0.00000 -0.00002 -0.00002 2.06919 R3 2.06008 -0.00004 0.00000 -0.00009 -0.00009 2.05998 R4 2.06921 0.00000 0.00000 -0.00002 -0.00002 2.06919 R5 2.28670 0.00003 0.00000 -0.00004 -0.00004 2.28666 R6 2.56748 0.00010 0.00000 0.00037 0.00037 2.56785 R7 1.84381 0.00000 0.00000 0.00002 0.00002 1.84383 A1 1.92000 0.00000 0.00000 -0.00004 -0.00004 1.91996 A2 1.91120 0.00000 0.00000 0.00006 0.00006 1.91127 A3 1.92000 0.00000 0.00000 -0.00004 -0.00004 1.91996 A4 1.91976 0.00000 0.00000 -0.00013 -0.00013 1.91963 A5 1.87288 0.00002 0.00000 0.00028 0.00028 1.87316 A6 1.91976 0.00000 0.00000 -0.00013 -0.00013 1.91963 A7 2.20222 0.00001 0.00000 0.00022 0.00022 2.20244 A8 1.94400 -0.00014 0.00000 -0.00056 -0.00056 1.94345 A9 2.13696 0.00013 0.00000 0.00033 0.00033 2.13730 A10 1.84814 -0.00009 0.00000 -0.00043 -0.00043 1.84771 D1 -2.11181 0.00001 0.00000 0.00015 0.00015 -2.11166 D2 1.02978 0.00001 0.00000 0.00015 0.00015 1.02993 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.11181 -0.00001 0.00000 -0.00015 -0.00015 2.11166 D6 -1.02978 -0.00001 0.00000 -0.00015 -0.00015 -1.02993 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000651 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.147052D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5082 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.095 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,8) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2101 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3587 -DE/DX = 0.0001 ! ! R7 R(4,5) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.0078 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.5039 -DE/DX = 0.0 ! ! A3 A(2,1,8) 110.0078 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9939 -DE/DX = 0.0 ! ! A5 A(6,1,8) 107.3081 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.9939 -DE/DX = 0.0 ! ! A7 A(1,2,3) 126.1778 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3832 -DE/DX = -0.0001 ! ! A9 A(3,2,4) 122.439 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 105.8908 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -120.9977 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 59.0023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 120.9977 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) -59.0023 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) 180.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\23-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H4O2 acetic acid Cs\\0,1\C,0.0137829237,0.,-0.0032823261\C,0.021 8778663,0.,1.5049433587\O,1.0024513945,0.,2.2139862775\O,-1.2405706628 ,0.,2.0070954158\H,-1.1419717917,0.,2.9778014805\H,-0.518103728,0.8819 539397,-0.3750773606\H,1.0394061848,0.,-0.3727607104\H,-0.518103728,-0 .8819539397,-0.3750773606\\Version=EM64L-G09RevD.01\State=1-A'\HF=-229 .0817867\RMSD=1.084e-09\RMSF=5.925e-05\ZeroPoint=0.0620606\Thermal=0.0 666065\Dipole=-0.5371298,0.,-0.3124901\DipoleDeriv=0.0340833,0.,-0.045 2256,0.,0.0572036,0.,-0.0225681,0.,-0.2749915,1.6941955,0.,-0.132007,0 .,0.2680325,0.,-0.0160814,0.,1.3286683,-0.9471758,0.,-0.0748771,0.,-0. 3427032,0.,-0.33836,0.,-0.8095922,-1.1222686,0.,0.3094376,0.,-0.389866 7,0.,0.4176976,0.,-0.5475378,0.2945659,0.,-0.096031,0.,0.3450673,0.,-0 .0431571,0.,0.1876869,0.048933,0.0752762,-0.0095005,0.0665053,-0.01000 24,0.0481222,-0.0100234,0.0179826,0.0406985,-0.0512662,0.,0.0577042,0. ,0.0822713,0.,0.0225158,0.,0.0343693,0.048933,-0.0752762,-0.0095005,-0 .0665053,-0.0100024,-0.0481222,-0.0100234,-0.0179826,0.0406985\Polar=2 9.5778818,0.,18.6852765,0.4618147,0.,31.1701263\PG=CS [SG(C2H2O2),X(H2 )]\NImag=0\\0.62136969,0.,0.54545476,-0.01653779,0.,0.48690864,-0.0842 0920,0.,0.01180384,0.84570823,0.,-0.09312354,0.,0.,0.22797751,0.009078 71,0.,-0.20050670,0.21271144,0.,0.77828181,-0.00353832,0.,-0.01637718, -0.52186672,0.,-0.31411909,0.62229229,0.,0.02578059,0.,0.,-0.07647491, 0.,0.,0.03000380,-0.04048962,0.,-0.02650818,-0.30460654,0.,-0.36125650 ,0.36181543,0.,0.35511373,-0.00362817,0.,0.01031355,-0.23967571,0.,0.0 4162519,-0.10444238,0.,-0.00587385,0.40368088,0.,0.01067581,0.,0.,-0.0 6490032,0.,0.,0.03011331,0.,0.,0.04035455,0.04110359,0.,-0.02579685,0. 07748201,0.,-0.15919502,-0.02162561,0.,0.03788475,-0.01803156,0.,0.616 13454,-0.00661813,0.,0.00132198,0.00545776,0.,0.05856613,0.00287222,0. ,-0.00828321,-0.05621068,0.,-0.08186880,0.05439587,0.,0.00431677,0.,0. ,0.00470293,0.,0.,-0.00686197,0.,0.,-0.01797721,0.,0.,0.01450575,0.004 81859,0.,0.00211586,0.00660609,0.,-0.03157385,-0.00842237,0.,0.0028073 4,-0.03114460,0.,-0.46132073,0.02903344,0.,0.48820233,-0.11133732,0.10 785270,-0.04087832,-0.00247333,-0.00177031,-0.00251258,0.00145071,-0.0 0012840,-0.00102927,-0.00045931,0.00020553,0.00150738,-0.00005033,-0.0 0010217,-0.00036820,0.11599597,0.10690865,-0.22139617,0.07459039,-0.00 014285,0.00232444,-0.00089392,-0.00125573,-0.00101953,-0.00108005,-0.0 0048344,0.00024082,-0.00014056,-0.00014651,0.00019510,0.00016582,-0.11 724147,0.23911917,-0.04073719,0.07599938,-0.07792297,-0.02033690,0.032 49692,-0.00853904,0.00039992,-0.00440307,-0.00582276,0.00176082,-0.002 38803,0.00035586,-0.00030350,-0.00090146,0.00035096,0.04818196,-0.0803 1302,0.08287454,-0.30070123,0.,0.09123224,-0.00046769,0.,-0.00283721,0 .00178148,0.,-0.00050368,0.00119469,0.,-0.00007440,0.00020364,0.,-0.00 015476,-0.01155207,-0.00131624,0.00436419,0.32109326,0.,-0.05031207,0. ,0.,-0.00283055,0.,0.,-0.00052177,0.,0.,0.00125221,0.,0.,0.00092351,0. ,0.02486171,0.00185205,-0.01088696,0.,0.04778457,0.08350090,0.,-0.0803 6683,0.03667696,0.,-0.00867165,-0.00207102,0.,0.00360437,-0.00041037,0 .,-0.00841840,0.00183745,0.,-0.00093286,-0.01157168,-0.00193242,0.0040 9028,-0.09639056,0.,0.08660481,-0.11133732,-0.10785270,-0.04087832,-0. 00247333,0.00177031,-0.00251258,0.00145071,0.00012840,-0.00102927,-0.0 0045931,-0.00020553,0.00150738,-0.00005033,0.00010217,-0.00036820,0.00 842569,0.01367759,0.00667071,-0.01155207,-0.02486171,-0.01157168,0.115 99597,-0.10690865,-0.22139617,-0.07459039,0.00014285,0.00232444,0.0008 9392,0.00125573,-0.00101953,0.00108005,0.00048344,0.00024082,0.0001405 6,0.00014651,0.00019510,-0.00016582,-0.01367759,-0.02131589,-0.0096037 6,0.00131624,0.00185205,0.00193242,0.11724147,0.23911917,-0.04073719,- 0.07599938,-0.07792297,-0.02033690,-0.03249692,-0.00853904,0.00039992, 0.00440307,-0.00582276,0.00176082,0.00238803,0.00035586,-0.00030350,0. 00090146,0.00035096,0.00667071,0.00960376,0.00461314,0.00436419,0.0108 8696,0.00409028,0.04818196,0.08031302,0.08287454\\0.00005508,0.,-0.000 04276,-0.00014896,0.,-0.00004674,-0.00005614,0.,0.00002399,0.00019737, 0.,0.00008312,-0.00004978,0.,0.00000889,-0.00001893,-0.00001133,-0.000 00669,0.00004028,0.,-0.00001311,-0.00001893,0.00001133,-0.00000669\\\@ THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 0 hours 1 minutes 57.5 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 06:44:26 2019.