Entering Gaussian System, Link 0=g09 Input=HCOOH-trans-b3lyp-avtz.gjf Output=HCOOH-trans-b3lyp-avtz.log Initial command: /share/apps/g09/l1.exe "/tmp/Gau-1395.inp" -scrdir="/tmp/" Entering Link 1 = /share/apps/g09/l1.exe PID= 1396. 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: ES64L-G09RevD.01 24-Apr-2013 20-Jul-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=10GB %chk=HCOOH-trans-b3lyp-avtz.chk Default route: MaxDisk=50GB -------------------------------------------------------------------- # opt freq b3lyp/aug-cc-pvtz geom=connectivity density int=ultrafine -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,22=-1,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13198 0.39873 0.00001 O -1.13552 -0.26111 0. O 1.11685 -0.09167 -0.00001 H 1.03673 -1.05649 -0.00002 H -0.09543 1.48628 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.201 estimate D2E/DX2 ! ! R2 R(1,3) 1.3417 estimate D2E/DX2 ! ! R3 R(1,5) 1.0882 estimate D2E/DX2 ! ! R4 R(3,4) 0.9681 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.2351 estimate D2E/DX2 ! ! A2 A(2,1,5) 125.2503 estimate D2E/DX2 ! ! A3 A(3,1,5) 109.5145 estimate D2E/DX2 ! ! A4 A(1,3,4) 106.6928 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 21 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131984 0.398734 0.000005 2 8 0 -1.135522 -0.261106 0.000003 3 8 0 1.116847 -0.091668 -0.000007 4 1 0 1.036735 -1.056493 -0.000016 5 1 0 -0.095434 1.486279 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.201032 0.000000 3 O 1.341668 2.258733 0.000000 4 H 1.866438 2.313297 0.968145 0.000000 5 H 1.088159 2.033504 1.989860 2.783432 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131984 0.398734 0.000005 2 8 0 -1.135522 -0.261106 0.000003 3 8 0 1.116847 -0.091668 -0.000007 4 1 0 1.036735 -1.056493 -0.000016 5 1 0 -0.095434 1.486279 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4972429 12.0616715 10.4551602 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2960520622 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 184 RedAO= T EigKep= 6.71D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+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=150047509. 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) = -189.845008423 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20220 -19.14428 -10.32343 -1.13257 -1.04517 Alpha occ. eigenvalues -- -0.68242 -0.53639 -0.50708 -0.46702 -0.42511 Alpha occ. eigenvalues -- -0.34999 -0.30848 Alpha virt. eigenvalues -- -0.02586 -0.01469 0.00259 0.03765 0.04174 Alpha virt. eigenvalues -- 0.06172 0.08037 0.08538 0.10011 0.11890 Alpha virt. eigenvalues -- 0.11908 0.14729 0.16525 0.17904 0.18714 Alpha virt. eigenvalues -- 0.19871 0.19957 0.23888 0.24016 0.25513 Alpha virt. eigenvalues -- 0.28766 0.29655 0.29966 0.30693 0.34090 Alpha virt. eigenvalues -- 0.35758 0.35808 0.40102 0.42080 0.42844 Alpha virt. eigenvalues -- 0.47863 0.50887 0.54432 0.54920 0.58687 Alpha virt. eigenvalues -- 0.62408 0.62731 0.64798 0.68606 0.68695 Alpha virt. eigenvalues -- 0.70099 0.73733 0.74585 0.75866 0.77322 Alpha virt. eigenvalues -- 0.78734 0.79281 0.80823 0.83601 0.84443 Alpha virt. eigenvalues -- 0.84917 0.86888 0.88910 0.91960 0.92205 Alpha virt. eigenvalues -- 0.97532 1.00483 1.02403 1.06389 1.08358 Alpha virt. eigenvalues -- 1.12096 1.18774 1.22955 1.23355 1.24751 Alpha virt. eigenvalues -- 1.27398 1.30323 1.31414 1.38385 1.39567 Alpha virt. eigenvalues -- 1.42761 1.45929 1.47304 1.54773 1.57929 Alpha virt. eigenvalues -- 1.70667 1.72296 1.77845 1.82400 1.84927 Alpha virt. eigenvalues -- 1.96134 2.01954 2.05499 2.08700 2.09491 Alpha virt. eigenvalues -- 2.10619 2.15734 2.18309 2.19469 2.24909 Alpha virt. eigenvalues -- 2.25352 2.27256 2.32920 2.34557 2.34860 Alpha virt. eigenvalues -- 2.41277 2.44529 2.53704 2.55773 2.60963 Alpha virt. eigenvalues -- 2.61165 2.61824 2.63597 2.67570 2.85052 Alpha virt. eigenvalues -- 2.87988 2.95605 3.04197 3.04947 3.20221 Alpha virt. eigenvalues -- 3.26865 3.28985 3.42984 3.46174 3.50263 Alpha virt. eigenvalues -- 3.51456 3.68005 3.70054 3.72947 3.78035 Alpha virt. eigenvalues -- 3.85659 3.87240 3.93862 3.97015 4.04794 Alpha virt. eigenvalues -- 4.08175 4.24020 4.26925 4.27298 4.40488 Alpha virt. eigenvalues -- 4.44029 4.54611 4.65741 4.73417 4.75088 Alpha virt. eigenvalues -- 4.86264 4.89234 4.96671 4.99211 5.14422 Alpha virt. eigenvalues -- 5.32882 5.52561 5.78967 5.81976 6.05893 Alpha virt. eigenvalues -- 6.13827 6.18026 6.30010 6.32042 6.36134 Alpha virt. eigenvalues -- 6.47808 6.52841 6.65676 6.65733 6.69263 Alpha virt. eigenvalues -- 6.73504 6.76043 6.79308 6.81863 6.89702 Alpha virt. eigenvalues -- 6.96907 7.01283 7.04768 7.18296 7.25057 Alpha virt. eigenvalues -- 7.29515 7.46328 7.65767 7.96644 13.99585 Alpha virt. eigenvalues -- 15.26013 16.40146 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.878023 0.493498 0.255603 0.052255 0.264294 2 O 0.493498 8.139987 -0.082058 -0.004734 -0.070217 3 O 0.255603 -0.082058 7.966145 0.154234 -0.047454 4 H 0.052255 -0.004734 0.154234 0.605144 0.009087 5 H 0.264294 -0.070217 -0.047454 0.009087 0.361686 Mulliken charges: 1 1 C 0.056327 2 O -0.476476 3 O -0.246469 4 H 0.184014 5 H 0.482604 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.538931 2 O -0.476476 3 O -0.062455 Electronic spatial extent (au): = 133.2829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5395 Y= 0.2440 Z= 0.0000 Tot= 1.5587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4780 YY= -13.9489 ZZ= -17.1622 XY= -2.7277 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9483 YY= 3.5808 ZZ= 0.3675 XY= -2.7277 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9715 YYY= -1.4469 ZZZ= 0.0000 XYY= 3.1007 XXY= -2.1846 XXZ= 0.0000 XZZ= 0.0291 YZZ= -0.3853 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3805 YYYY= -29.5289 ZZZZ= -15.2119 XXXY= -3.7628 XXXZ= 0.0002 YYYX= -4.4782 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -21.0977 XXZZ= -20.7295 YYZZ= -8.5821 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2635 N-N= 7.029605206217D+01 E-N=-5.872229745276D+02 KE= 1.887448309312D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005179198 -0.003587845 -0.000000006 2 8 0.004124296 0.002167335 0.000000011 3 8 -0.000028968 -0.000723563 0.000000031 4 1 0.001887920 -0.002939675 -0.000000074 5 1 -0.000804051 0.005083748 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179198 RMS 0.002590047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053894 RMS 0.002763868 Search for a local minimum. Step number 1 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 1.04306 R2 0.00000 0.56833 R3 0.00000 0.00000 0.35026 R4 0.00000 0.00000 0.00000 0.53758 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.02463 D2 0.00000 0.00000 0.00000 0.00000 0.02463 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02463 ITU= 0 Eigenvalues --- 0.02463 0.02463 0.16000 0.16000 0.22000 Eigenvalues --- 0.35026 0.53758 0.56833 1.04306 RFO step: Lambda=-2.43684284D-04 EMin= 2.46340101D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01305127 RMS(Int)= 0.00009285 Iteration 2 RMS(Cart)= 0.00006962 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26962 -0.00464 0.00000 -0.00444 -0.00444 2.26518 R2 2.53539 0.00307 0.00000 0.00540 0.00540 2.54078 R3 2.05632 0.00505 0.00000 0.01442 0.01442 2.07074 R4 1.82953 0.00277 0.00000 0.00516 0.00516 1.83469 A1 2.18577 -0.00136 0.00000 -0.00616 -0.00616 2.17961 A2 2.18603 -0.00032 0.00000 -0.00317 -0.00317 2.18286 A3 1.91139 0.00168 0.00000 0.00933 0.00933 1.92072 A4 1.86214 0.00389 0.00000 0.02426 0.02426 1.88640 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005054 0.000450 NO RMS Force 0.002764 0.000300 NO Maximum Displacement 0.025761 0.001800 NO RMS Displacement 0.013030 0.001200 NO Predicted change in Energy=-1.219649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134978 0.401284 0.000005 2 8 0 -1.136678 -0.257072 0.000003 3 8 0 1.113366 -0.098099 -0.000007 4 1 0 1.050367 -1.066927 -0.000017 5 1 0 -0.101436 1.496559 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.198680 0.000000 3 O 1.344525 2.255653 0.000000 4 H 1.886978 2.332173 0.970874 0.000000 5 H 1.095789 2.036405 2.004664 2.810358 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136242 0.400363 0.000005 2 8 0 -1.132588 -0.266065 0.000003 3 8 0 1.116097 -0.088914 -0.000007 4 1 0 1.060930 -1.058220 -0.000017 5 1 0 -0.111552 1.495874 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 77.5571192 12.0793980 10.4515809 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2313624240 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 184 RedAO= T EigKep= 6.86D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Initial guess from the checkpoint file: "HCOOH-trans-b3lyp-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002480 Ang= 0.28 deg. ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+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=150047509. 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) = -189.845106196 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001559983 -0.002529167 -0.000000048 2 8 0.000496589 0.001174958 0.000000023 3 8 0.001044705 0.000661604 0.000000016 4 1 -0.000534967 0.000756425 0.000000006 5 1 0.000553656 -0.000063819 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529167 RMS 0.000936499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001454294 RMS 0.000776097 Search for a local minimum. Step number 2 out of a maximum of 21 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= -9.78D-05 DEPred=-1.22D-04 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 5.0454D-01 9.5191D-02 Trust test= 8.02D-01 RLast= 3.17D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.99886 R2 0.01994 0.56326 R3 0.03331 -0.00876 0.33514 R4 0.00974 0.00265 0.00389 0.54806 A1 0.00532 -0.01084 -0.01746 -0.01630 0.26748 A2 -0.00755 0.00455 0.00752 0.00372 -0.00155 A3 -0.00832 0.01327 0.02144 0.01890 -0.01944 A4 0.01282 0.00442 0.00660 0.01547 -0.02346 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.15904 A3 0.00135 0.18149 A4 0.00516 0.02713 0.18278 D1 0.00000 0.00000 0.00000 0.02463 D2 0.00000 0.00000 0.00000 0.00000 0.02463 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02463 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02463 0.02463 0.15825 0.17493 0.25342 Eigenvalues --- 0.34325 0.55001 0.56474 1.00193 RFO step: Lambda=-1.33115007D-05 EMin= 2.46340101D-02 Quartic linear search produced a step of -0.16259. Iteration 1 RMS(Cart)= 0.00270982 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26518 -0.00106 0.00072 -0.00181 -0.00109 2.26409 R2 2.54078 -0.00005 -0.00088 0.00109 0.00021 2.54099 R3 2.07074 -0.00005 -0.00234 0.00300 0.00065 2.07139 R4 1.83469 -0.00072 -0.00084 -0.00001 -0.00085 1.83384 A1 2.17961 0.00145 0.00100 0.00422 0.00522 2.18482 A2 2.18286 -0.00015 0.00052 -0.00043 0.00008 2.18294 A3 1.92072 -0.00130 -0.00152 -0.00378 -0.00530 1.91542 A4 1.88640 -0.00107 -0.00394 -0.00042 -0.00436 1.88203 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001454 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.004004 0.001800 NO RMS Displacement 0.002711 0.001200 NO Predicted change in Energy=-1.037637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135638 0.399165 0.000005 2 8 0 -1.138379 -0.256548 0.000003 3 8 0 1.114251 -0.096642 -0.000007 4 1 0 1.049858 -1.064929 -0.000017 5 1 0 -0.099451 1.494701 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.198102 0.000000 3 O 1.344636 2.258298 0.000000 4 H 1.883872 2.332780 0.970427 0.000000 5 H 1.096134 2.036233 2.001360 2.805819 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136087 0.398250 0.000005 2 8 0 -1.134197 -0.264491 0.000003 3 8 0 1.117254 -0.088764 -0.000007 4 1 0 1.059665 -1.057480 -0.000017 5 1 0 -0.107597 1.494013 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 78.0415247 12.0521227 10.4398707 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2297952767 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 184 RedAO= T EigKep= 6.86D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Initial guess from the checkpoint file: "HCOOH-trans-b3lyp-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000386 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=150047509. 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) = -189.845117086 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000811220 -0.000078153 0.000000028 2 8 0.000524361 0.000204560 -0.000000010 3 8 0.000147783 -0.000119570 -0.000000008 4 1 -0.000001396 0.000081698 0.000000000 5 1 0.000140473 -0.000088535 -0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811220 RMS 0.000264748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000550828 RMS 0.000188876 Search for a local minimum. Step number 3 out of a maximum of 21 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= -1.09D-05 DEPred=-1.04D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-03 DXNew= 5.0454D-01 2.6278D-02 Trust test= 1.05D+00 RLast= 8.76D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.93275 R2 0.03270 0.56126 R3 0.03827 -0.01136 0.33948 R4 -0.00753 0.00663 0.00278 0.54445 A1 0.04803 -0.02244 -0.00968 -0.00997 0.26365 A2 0.00824 0.00381 -0.00080 0.01118 -0.02766 A3 -0.03422 0.02100 0.01446 0.01604 -0.02198 A4 -0.00868 0.01028 0.00233 0.01228 -0.02191 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16579 A3 0.02045 0.18697 A4 0.01867 0.02871 0.18211 D1 0.00000 0.00000 0.00000 0.02463 D2 0.00000 0.00000 0.00000 0.00000 0.02463 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02463 ITU= 1 1 0 Eigenvalues --- 0.02463 0.02463 0.15124 0.17097 0.27361 Eigenvalues --- 0.34224 0.54190 0.56799 0.94249 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-5.04622227D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04555 -0.04555 Iteration 1 RMS(Cart)= 0.00041203 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26409 -0.00055 -0.00005 -0.00058 -0.00063 2.26345 R2 2.54099 0.00015 0.00001 0.00032 0.00033 2.54132 R3 2.07139 -0.00008 0.00003 -0.00015 -0.00012 2.07127 R4 1.83384 -0.00008 -0.00004 -0.00012 -0.00016 1.83368 A1 2.18482 -0.00008 0.00024 -0.00043 -0.00019 2.18463 A2 2.18294 0.00019 0.00000 0.00114 0.00114 2.18409 A3 1.91542 -0.00011 -0.00024 -0.00071 -0.00095 1.91447 A4 1.88203 -0.00001 -0.00020 0.00010 -0.00010 1.88194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-3.778236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136025 0.399144 0.000005 2 8 0 -1.138249 -0.256746 0.000003 3 8 0 1.114107 -0.096514 -0.000007 4 1 0 1.049791 -1.064723 -0.000017 5 1 0 -0.098983 1.494586 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197767 0.000000 3 O 1.344808 2.258049 0.000000 4 H 1.883897 2.332455 0.970343 0.000000 5 H 1.096067 2.036477 2.000797 2.805306 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136322 0.398276 0.000005 2 8 0 -1.134027 -0.264468 0.000003 3 8 0 1.117179 -0.088803 -0.000007 4 1 0 1.059500 -1.057430 -0.000017 5 1 0 -0.106788 1.493945 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 78.0421533 12.0546358 10.4417676 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2361348925 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 184 RedAO= T EigKep= 6.86D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Initial guess from the checkpoint file: "HCOOH-trans-b3lyp-avtz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=150047509. 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) = -189.845117536 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225064 0.000069286 -0.000000034 2 8 0.000069900 0.000019481 0.000000013 3 8 0.000128284 -0.000068148 0.000000009 4 1 0.000007992 0.000004606 0.000000000 5 1 0.000018888 -0.000025224 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225064 RMS 0.000074341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150082 RMS 0.000051821 Search for a local minimum. Step number 4 out of a maximum of 21 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= -4.50D-07 DEPred=-3.78D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.68D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.91250 R2 0.14385 0.53294 R3 0.02030 0.00178 0.34039 R4 -0.00588 0.02396 0.00060 0.54476 A1 0.02126 -0.01394 -0.01384 -0.01481 0.26062 A2 0.01399 -0.02946 -0.00446 0.00697 -0.02106 A3 -0.04242 0.04806 0.00185 0.01153 -0.03084 A4 0.00532 0.01607 0.00191 0.01370 -0.02399 D1 0.00001 0.00000 0.00000 0.00000 0.00000 D2 0.00001 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.16984 A3 0.02316 0.17869 A4 0.01118 0.02725 0.18257 D1 0.00000 0.00000 0.00000 0.02463 D2 0.00000 0.00000 0.00000 0.00000 0.02463 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02463 ITU= 0 1 1 0 Eigenvalues --- 0.02463 0.02463 0.13640 0.17178 0.27782 Eigenvalues --- 0.34197 0.48808 0.55961 0.96277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.63327862D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24684 -0.25483 0.00799 Iteration 1 RMS(Cart)= 0.00012513 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 2.26345 -0.00007 -0.00015 0.00000 -0.00014 2.26331 R2 2.54132 0.00015 0.00008 0.00028 0.00036 2.54168 R3 2.07127 -0.00002 -0.00004 -0.00003 -0.00006 2.07120 R4 1.83368 -0.00001 -0.00003 0.00000 -0.00003 1.83365 A1 2.18463 -0.00002 -0.00009 0.00004 -0.00004 2.18459 A2 2.18409 0.00003 0.00028 0.00000 0.00028 2.18437 A3 1.91447 -0.00001 -0.00019 -0.00004 -0.00024 1.91423 A4 1.88194 0.00001 0.00001 0.00005 0.00007 1.88200 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-3.893910D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1978 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3448 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0961 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.1703 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.1389 -DE/DX = 0.0 ! ! A3 A(3,1,5) 109.6908 -DE/DX = 0.0 ! ! A4 A(1,3,4) 107.8271 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136025 0.399144 0.000005 2 8 0 -1.138249 -0.256746 0.000003 3 8 0 1.114107 -0.096514 -0.000007 4 1 0 1.049791 -1.064723 -0.000017 5 1 0 -0.098983 1.494586 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197767 0.000000 3 O 1.344808 2.258049 0.000000 4 H 1.883897 2.332455 0.970343 0.000000 5 H 1.096067 2.036477 2.000797 2.805306 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136322 0.398276 0.000005 2 8 0 -1.134027 -0.264468 0.000003 3 8 0 1.117179 -0.088803 -0.000007 4 1 0 1.059500 -1.057430 -0.000017 5 1 0 -0.106788 1.493945 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 78.0421533 12.0546358 10.4417676 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20115 -19.14432 -10.32379 -1.13084 -1.04568 Alpha occ. eigenvalues -- -0.68106 -0.53630 -0.50580 -0.46644 -0.42377 Alpha occ. eigenvalues -- -0.35003 -0.30841 Alpha virt. eigenvalues -- -0.02523 -0.01498 0.00232 0.03764 0.04182 Alpha virt. eigenvalues -- 0.06143 0.08005 0.08527 0.09987 0.11892 Alpha virt. eigenvalues -- 0.11906 0.14743 0.16493 0.17946 0.18655 Alpha virt. eigenvalues -- 0.19843 0.19967 0.23851 0.23971 0.25472 Alpha virt. eigenvalues -- 0.28766 0.29626 0.29942 0.30620 0.34009 Alpha virt. eigenvalues -- 0.35677 0.35799 0.40048 0.41978 0.42813 Alpha virt. eigenvalues -- 0.48040 0.50786 0.54587 0.54899 0.58728 Alpha virt. eigenvalues -- 0.62296 0.62567 0.64842 0.68589 0.68625 Alpha virt. eigenvalues -- 0.70162 0.73781 0.74575 0.75845 0.77347 Alpha virt. eigenvalues -- 0.78809 0.79331 0.80874 0.83532 0.84456 Alpha virt. eigenvalues -- 0.84794 0.86762 0.88882 0.91870 0.92004 Alpha virt. eigenvalues -- 0.97271 1.00534 1.02040 1.06486 1.08166 Alpha virt. eigenvalues -- 1.11849 1.18486 1.22912 1.23498 1.24698 Alpha virt. eigenvalues -- 1.27462 1.30124 1.31496 1.38392 1.39678 Alpha virt. eigenvalues -- 1.42787 1.45526 1.47287 1.54564 1.57765 Alpha virt. eigenvalues -- 1.70158 1.72144 1.77912 1.81577 1.84701 Alpha virt. eigenvalues -- 1.96093 2.01945 2.05247 2.08633 2.09444 Alpha virt. eigenvalues -- 2.10455 2.15594 2.18214 2.19467 2.25043 Alpha virt. eigenvalues -- 2.25668 2.27160 2.32716 2.34830 2.34942 Alpha virt. eigenvalues -- 2.41495 2.44420 2.53606 2.56169 2.60615 Alpha virt. eigenvalues -- 2.61110 2.61771 2.63295 2.68035 2.85615 Alpha virt. eigenvalues -- 2.87882 2.95004 3.04282 3.05062 3.20331 Alpha virt. eigenvalues -- 3.27139 3.29054 3.42886 3.45983 3.50236 Alpha virt. eigenvalues -- 3.51348 3.67318 3.70055 3.72823 3.77032 Alpha virt. eigenvalues -- 3.85658 3.86709 3.93754 3.97052 4.04257 Alpha virt. eigenvalues -- 4.08831 4.24082 4.27052 4.27179 4.39741 Alpha virt. eigenvalues -- 4.44721 4.53008 4.64797 4.72648 4.75338 Alpha virt. eigenvalues -- 4.84106 4.89049 4.95987 4.99289 5.13756 Alpha virt. eigenvalues -- 5.30177 5.52603 5.78142 5.81973 6.06206 Alpha virt. eigenvalues -- 6.13848 6.17891 6.29762 6.32066 6.35961 Alpha virt. eigenvalues -- 6.47387 6.52861 6.65762 6.65764 6.69152 Alpha virt. eigenvalues -- 6.73191 6.76404 6.79181 6.80906 6.89478 Alpha virt. eigenvalues -- 6.96933 7.00460 7.04782 7.18512 7.25185 Alpha virt. eigenvalues -- 7.29208 7.46305 7.64529 7.96547 13.96736 Alpha virt. eigenvalues -- 15.24956 16.32596 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.868257 0.496010 0.254886 0.052819 0.267092 2 O 0.496010 8.131052 -0.082749 -0.004654 -0.069177 3 O 0.254886 -0.082749 7.968682 0.155594 -0.047133 4 H 0.052819 -0.004654 0.155594 0.603388 0.008703 5 H 0.267092 -0.069177 -0.047133 0.008703 0.365838 Mulliken charges: 1 1 C 0.060935 2 O -0.470481 3 O -0.249280 4 H 0.184150 5 H 0.474676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.535611 2 O -0.470481 3 O -0.065130 Electronic spatial extent (au): = 133.4769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5290 Y= 0.2331 Z= 0.0000 Tot= 1.5467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4056 YY= -13.9431 ZZ= -17.1726 XY= -2.8196 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8985 YY= 3.5640 ZZ= 0.3345 XY= -2.8196 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0261 YYY= -1.4648 ZZZ= 0.0000 XYY= 3.1197 XXY= -2.3199 XXZ= 0.0000 XZZ= 0.0037 YZZ= -0.4027 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3510 YYYY= -29.6738 ZZZZ= -15.2297 XXXY= -4.0194 XXXZ= 0.0002 YYYX= -4.6110 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -21.0247 XXZZ= -20.7576 YYZZ= -8.6301 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2684 N-N= 7.023613489250D+01 E-N=-5.871053801706D+02 KE= 1.887320046586D+02 1\1\ GRENDEL.CHM@UOB-G-1-1\FOpt\RB3LYP\Aug-CC-pVTZ\C1H2O2\RC13564\20-J ul-2017\0\\# opt freq b3lyp/aug-cc-pvtz geom=connectivity density int= ultrafine\\Title Card Required\\0,1\C,-0.1360251847,0.3991442687,0.000 0052453\O,-1.1382491355,-0.2567461151,0.0000031438\O,1.1141074712,-0.0 965144168,-0.0000065004\H,1.0497913979,-1.0647233396,-0.0000166405\H,- 0.0989825489,1.4945856029,0.0000167518\\Version=ES64L-G09RevD.01\State =1-A\HF=-189.8451175\RMSD=6.067e-09\RMSF=7.434e-05\Dipole=0.6021822,0. 0875994,-0.0000021\Quadrupole=-2.9269273,2.67823,0.2486972,-2.0580622, -0.0000062,0.0000366\PG=C01 [X(C1H2O2)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 4 minutes 39.8 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 20 09:08:16 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Aug-CC-pVTZ Fre q ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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=1,22=-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: "HCOOH-trans-b3lyp-avtz.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1360251847,0.3991442687,0.0000052453 O,0,-1.1382491355,-0.2567461151,0.0000031438 O,0,1.1141074712,-0.0965144168,-0.0000065004 H,0,1.0497913979,-1.0647233396,-0.0000166405 H,0,-0.0989825489,1.4945856029,0.0000167518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1978 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3448 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(3,4) 0.9703 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.1703 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.1389 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 109.6908 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 107.8271 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -180.0 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 -0.136025 0.399144 0.000005 2 8 0 -1.138249 -0.256746 0.000003 3 8 0 1.114107 -0.096514 -0.000007 4 1 0 1.049791 -1.064723 -0.000017 5 1 0 -0.098983 1.494586 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.197767 0.000000 3 O 1.344808 2.258049 0.000000 4 H 1.883897 2.332455 0.970343 0.000000 5 H 1.096067 2.036477 2.000797 2.805306 0.000000 Stoichiometry CH2O2 Framework group C1[X(CH2O2)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.136322 0.398276 0.000005 2 8 0 -1.134027 -0.264468 0.000003 3 8 0 1.117179 -0.088803 -0.000007 4 1 0 1.059500 -1.057430 -0.000017 5 1 0 -0.106788 1.493945 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 78.0421533 12.0546358 10.4417676 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 184 symmetry adapted basis functions of A symmetry. 184 basis functions, 270 primitive gaussians, 215 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.2361348925 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 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= 184 RedAO= T EigKep= 6.86D-05 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Initial guess from the checkpoint file: "HCOOH-trans-b3lyp-avtz.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=150047509. 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) = -189.845117536 A.U. after 1 cycles NFock= 1 Conv=0.67D-08 -V/T= 2.0059 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 184 NBasis= 184 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 184 NOA= 12 NOB= 12 NVA= 172 NVB= 172 **** Warning!!: The largest alpha MO coefficient is 0.30505012D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=149890456. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 1.15D-14 5.56D-09 XBig12= 2.26D+01 3.38D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.15D-14 5.56D-09 XBig12= 1.04D+01 7.42D-01. 15 vectors produced by pass 2 Test12= 1.15D-14 5.56D-09 XBig12= 7.08D-02 5.52D-02. 15 vectors produced by pass 3 Test12= 1.15D-14 5.56D-09 XBig12= 3.49D-04 2.90D-03. 15 vectors produced by pass 4 Test12= 1.15D-14 5.56D-09 XBig12= 1.50D-06 2.82D-04. 15 vectors produced by pass 5 Test12= 1.15D-14 5.56D-09 XBig12= 2.80D-09 7.97D-06. 6 vectors produced by pass 6 Test12= 1.15D-14 5.56D-09 XBig12= 4.02D-12 4.03D-07. 1 vectors produced by pass 7 Test12= 1.15D-14 5.56D-09 XBig12= 5.01D-15 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-15 Solved reduced A of dimension 97 with 15 vectors. Isotropic polarizability for W= 0.000000 22.75 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20116 -19.14432 -10.32379 -1.13084 -1.04568 Alpha occ. eigenvalues -- -0.68106 -0.53630 -0.50580 -0.46644 -0.42377 Alpha occ. eigenvalues -- -0.35003 -0.30841 Alpha virt. eigenvalues -- -0.02523 -0.01498 0.00232 0.03764 0.04182 Alpha virt. eigenvalues -- 0.06143 0.08005 0.08527 0.09987 0.11892 Alpha virt. eigenvalues -- 0.11906 0.14743 0.16493 0.17946 0.18655 Alpha virt. eigenvalues -- 0.19843 0.19967 0.23851 0.23971 0.25472 Alpha virt. eigenvalues -- 0.28766 0.29626 0.29942 0.30620 0.34009 Alpha virt. eigenvalues -- 0.35677 0.35799 0.40048 0.41978 0.42813 Alpha virt. eigenvalues -- 0.48040 0.50786 0.54587 0.54899 0.58728 Alpha virt. eigenvalues -- 0.62296 0.62567 0.64842 0.68589 0.68625 Alpha virt. eigenvalues -- 0.70162 0.73781 0.74575 0.75845 0.77347 Alpha virt. eigenvalues -- 0.78809 0.79331 0.80874 0.83532 0.84456 Alpha virt. eigenvalues -- 0.84794 0.86762 0.88882 0.91870 0.92004 Alpha virt. eigenvalues -- 0.97271 1.00534 1.02040 1.06486 1.08166 Alpha virt. eigenvalues -- 1.11849 1.18486 1.22912 1.23498 1.24698 Alpha virt. eigenvalues -- 1.27462 1.30124 1.31496 1.38392 1.39678 Alpha virt. eigenvalues -- 1.42787 1.45526 1.47287 1.54564 1.57765 Alpha virt. eigenvalues -- 1.70158 1.72144 1.77912 1.81577 1.84701 Alpha virt. eigenvalues -- 1.96093 2.01945 2.05247 2.08633 2.09444 Alpha virt. eigenvalues -- 2.10455 2.15594 2.18214 2.19467 2.25043 Alpha virt. eigenvalues -- 2.25668 2.27160 2.32716 2.34830 2.34942 Alpha virt. eigenvalues -- 2.41495 2.44420 2.53606 2.56169 2.60615 Alpha virt. eigenvalues -- 2.61110 2.61771 2.63294 2.68035 2.85615 Alpha virt. eigenvalues -- 2.87882 2.95004 3.04282 3.05062 3.20331 Alpha virt. eigenvalues -- 3.27139 3.29054 3.42886 3.45983 3.50236 Alpha virt. eigenvalues -- 3.51348 3.67318 3.70055 3.72823 3.77032 Alpha virt. eigenvalues -- 3.85658 3.86709 3.93754 3.97052 4.04257 Alpha virt. eigenvalues -- 4.08831 4.24082 4.27052 4.27179 4.39741 Alpha virt. eigenvalues -- 4.44721 4.53008 4.64797 4.72648 4.75338 Alpha virt. eigenvalues -- 4.84106 4.89049 4.95987 4.99289 5.13756 Alpha virt. eigenvalues -- 5.30177 5.52603 5.78142 5.81973 6.06206 Alpha virt. eigenvalues -- 6.13848 6.17891 6.29762 6.32066 6.35961 Alpha virt. eigenvalues -- 6.47387 6.52861 6.65762 6.65763 6.69152 Alpha virt. eigenvalues -- 6.73191 6.76403 6.79181 6.80905 6.89478 Alpha virt. eigenvalues -- 6.96933 7.00460 7.04782 7.18512 7.25185 Alpha virt. eigenvalues -- 7.29208 7.46305 7.64529 7.96547 13.96736 Alpha virt. eigenvalues -- 15.24956 16.32596 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.868254 0.496010 0.254886 0.052819 0.267092 2 O 0.496010 8.131054 -0.082749 -0.004654 -0.069177 3 O 0.254886 -0.082749 7.968684 0.155594 -0.047133 4 H 0.052819 -0.004654 0.155594 0.603387 0.008703 5 H 0.267092 -0.069177 -0.047133 0.008703 0.365838 Mulliken charges: 1 1 C 0.060938 2 O -0.470483 3 O -0.249282 4 H 0.184151 5 H 0.474676 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.535615 2 O -0.470483 3 O -0.065131 APT charges: 1 1 C 1.081640 2 O -0.707583 3 O -0.670615 4 H 0.283227 5 H 0.013331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.094971 2 O -0.707583 3 O -0.387388 Electronic spatial extent (au): = 133.4769 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5290 Y= 0.2331 Z= 0.0000 Tot= 1.5467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.4056 YY= -13.9431 ZZ= -17.1726 XY= -2.8196 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8985 YY= 3.5640 ZZ= 0.3345 XY= -2.8196 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0261 YYY= -1.4648 ZZZ= 0.0000 XYY= 3.1197 XXY= -2.3198 XXZ= 0.0000 XZZ= 0.0037 YZZ= -0.4027 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.3510 YYYY= -29.6738 ZZZZ= -15.2297 XXXY= -4.0194 XXXZ= 0.0002 YYYX= -4.6110 YYYZ= 0.0000 ZZZX= 0.0002 ZZZY= -0.0001 XXYY= -21.0247 XXZZ= -20.7576 YYZZ= -8.6301 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.2684 N-N= 7.023613489250D+01 E-N=-5.871054179931D+02 KE= 1.887320243302D+02 Exact polarizability: 27.666 0.406 24.282 0.000 0.000 16.294 Approx polarizability: 40.890 3.085 32.528 0.000 0.000 21.564 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 --- -7.5316 -4.4337 -0.0010 0.0013 0.0016 10.4851 Low frequencies --- 628.6681 674.7247 1051.8785 Diagonal vibrational polarizability: 8.8935131 3.0107470 8.1640783 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 -- 628.6681 674.7247 1051.8785 Red. masses -- 3.4615 1.2530 1.5831 Frc consts -- 0.8060 0.3361 1.0320 IR Inten -- 41.5847 137.2650 2.0554 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.23 0.00 0.00 0.00 -0.09 0.00 0.00 0.22 2 8 0.25 -0.11 0.00 0.00 0.00 0.04 0.00 0.00 -0.06 3 8 -0.21 -0.08 0.00 0.00 0.00 0.09 0.00 0.00 -0.04 4 1 -0.87 -0.04 0.00 0.00 0.00 -0.97 0.00 0.00 -0.13 5 1 -0.09 0.23 0.00 0.00 0.00 -0.20 0.00 0.00 -0.97 4 5 6 A A A Frequencies -- 1121.8938 1298.3037 1401.8296 Red. masses -- 3.4664 1.7281 1.1320 Frc consts -- 2.5706 1.7162 1.3107 IR Inten -- 261.7739 9.1681 2.4548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.18 0.00 0.15 -0.17 0.00 0.02 -0.02 0.00 2 8 -0.09 -0.06 0.00 -0.04 0.03 0.00 0.05 0.06 0.00 3 8 0.31 -0.09 0.00 0.00 0.09 0.00 -0.02 -0.04 0.00 4 1 -0.75 -0.04 0.00 -0.91 0.11 0.00 0.28 -0.05 0.00 5 1 -0.48 0.17 0.00 -0.25 -0.17 0.00 -0.96 -0.01 0.00 7 8 9 A A A Frequencies -- 1810.8226 3047.7838 3715.7234 Red. masses -- 8.2345 1.0914 1.0638 Frc consts -- 15.9089 5.9734 8.6532 IR Inten -- 373.1611 39.7915 60.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 0.33 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 2 8 -0.36 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 1 0.38 -0.04 0.00 -0.01 -0.02 0.00 -0.03 -1.00 0.00 5 1 -0.32 0.41 0.00 0.01 1.00 0.00 0.00 -0.02 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 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 46.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 23.12521 149.71346 172.83867 X 0.99937 -0.03557 0.00001 Y 0.03557 0.99937 -0.00001 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.74543 0.57853 0.50113 Rotational constants (GHZ): 78.04215 12.05464 10.44177 Zero-point vibrational energy 88234.3 (Joules/Mol) 21.08851 (Kcal/Mol) Vibrational temperatures: 904.51 970.78 1513.42 1614.15 1867.97 (Kelvin) 2016.92 2605.37 4385.08 5346.09 Zero-point correction= 0.033607 (Hartree/Particle) Thermal correction to Energy= 0.036780 Thermal correction to Enthalpy= 0.037724 Thermal correction to Gibbs Free Energy= 0.009528 Sum of electronic and zero-point Energies= -189.811511 Sum of electronic and thermal Energies= -189.808337 Sum of electronic and thermal Enthalpies= -189.807393 Sum of electronic and thermal Free Energies= -189.835590 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.080 8.676 59.345 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.404 Rotational 0.889 2.981 21.020 Vibrational 21.303 2.714 0.922 Q Log10(Q) Ln(Q) Total Bot 0.414566D-04 -4.382406 -10.090864 Total V=0 0.119004D+12 11.075561 25.502422 Vib (Bot) 0.385997D-15 -15.413416 -35.490702 Vib (V=0) 0.110803D+01 0.044551 0.102583 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122651D+08 7.088670 16.322265 Rotational 0.875669D+04 3.942340 9.077574 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225159 0.000069724 -0.000000034 2 8 0.000070114 0.000019447 0.000000013 3 8 0.000128009 -0.000068206 0.000000009 4 1 0.000008138 0.000004470 0.000000000 5 1 0.000018897 -0.000025436 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225159 RMS 0.000074378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000150034 RMS 0.000051855 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. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.87554 R2 0.09129 0.39826 R3 0.02545 0.01487 0.32883 R4 -0.00534 0.01308 -0.00125 0.49697 A1 0.03490 0.01424 -0.01423 -0.01148 0.18028 A2 0.00929 -0.03609 0.00196 0.00283 -0.08701 A3 -0.04418 0.02185 0.01227 0.00865 -0.09327 A4 0.00400 0.03367 0.00361 0.02803 -0.03109 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 D1 D2 A2 0.11502 A3 -0.02801 0.12127 A4 0.00460 0.02649 0.16949 D1 0.00000 0.00000 0.00000 0.02015 D2 0.00000 0.00000 0.00000 0.01948 0.03879 D3 0.00000 0.00000 0.00000 0.00066 -0.01930 D3 D3 0.01996 ITU= 0 Eigenvalues --- 0.02072 0.05818 0.13226 0.15249 0.27179 Eigenvalues --- 0.33296 0.39475 0.50323 0.89817 Angle between quadratic step and forces= 28.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012219 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26345 -0.00007 0.00000 -0.00013 -0.00013 2.26332 R2 2.54132 0.00015 0.00000 0.00045 0.00045 2.54177 R3 2.07127 -0.00002 0.00000 -0.00008 -0.00008 2.07118 R4 1.83368 0.00000 0.00000 -0.00002 -0.00002 1.83366 A1 2.18463 -0.00002 0.00000 -0.00009 -0.00009 2.18454 A2 2.18409 0.00003 0.00000 0.00030 0.00030 2.18438 A3 1.91447 -0.00001 0.00000 -0.00021 -0.00021 1.91426 A4 1.88194 0.00001 0.00000 0.00001 0.00001 1.88195 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-4.629980D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1978 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3448 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0961 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9703 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.1703 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.1389 -DE/DX = 0.0 ! ! A3 A(3,1,5) 109.6908 -DE/DX = 0.0 ! ! A4 A(1,3,4) 107.8271 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\ GRENDEL.CHM@UOB-G-1-1\Freq\RB3LYP\Aug-CC-pVTZ\C1H2O2\RC13564\20-J ul-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Aug- CC-pVTZ Freq\\Title Card Required\\0,1\C,-0.1360251847,0.3991442687,0. 0000052453\O,-1.1382491355,-0.2567461151,0.0000031438\O,1.1141074712,- 0.0965144168,-0.0000065004\H,1.0497913979,-1.0647233396,-0.0000166405\ H,-0.0989825489,1.4945856029,0.0000167518\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-189.8451175\RMSD=6.680e-09\RMSF=7.438e-05\ZeroPoint=0.0336 067\Thermal=0.0367803\Dipole=0.6021832,0.0876018,-0.0000021\DipoleDeri v=2.0074019,-0.0130113,-0.0000089,0.0132372,0.9637378,0.0000074,-0.000 0087,0.0000075,0.2737809,-1.1221937,-0.0844353,0.000003,-0.4069206,-0. 6378835,-0.0000009,-0.0000006,-0.0000026,-0.3626723,-1.2180986,0.20914 74,0.0000066,0.4745894,-0.4373901,-0.0000033,0.0000096,-0.0000019,-0.3 563552,0.2854572,-0.0830807,-0.0000006,-0.0614603,0.2298043,-0.0000008 ,-0.0000004,-0.0000007,0.3344191,0.0474332,-0.0286201,0.,-0.0194457,-0 .1182684,-0.0000024,0.0000001,-0.0000023,0.1108275\Polar=27.6711048,0. 3832054,24.2761066,-0.0000532,0.0000843,16.2940771\PG=C01 [X(C1H2O2)]\ NImag=0\\0.82058832,0.20747162,0.83344848,-0.00000092,0.00000589,0.190 89017,-0.54027624,-0.31455427,-0.00000106,0.65083962,-0.30007016,-0.34 405601,-0.00000144,0.35465999,0.31633710,-0.00000091,-0.00000138,-0.07 190848,0.00000072,0.00000134,0.02862945,-0.23603772,0.05635322,0.00000 150,-0.10670863,-0.00717910,0.00000061,0.40208559,0.07918424,-0.167258 05,-0.00000155,-0.01482202,0.04340692,0.00000024,-0.03736493,0.6139458 4,0.00000175,-0.00000144,-0.06059308,0.00000052,0.00000020,0.02845763, -0.00000224,0.00000639,0.03979665,0.00437493,0.05644354,0.00000061,0.0 0235188,-0.00821388,-0.00000013,-0.05158347,-0.06484021,-0.00000053,0. 05035300,0.00999399,-0.02975791,-0.00000043,-0.00810797,0.00291394,0.0 0000014,-0.01948613,-0.47119559,-0.00000480,0.01437833,0.49703021,0.00 000011,-0.00000067,0.00518336,-0.00000013,0.00000014,-0.00650126,-0.00 000004,-0.00000456,-0.01829327,-0.00000003,0.00000515,0.01360763,-0.04 864928,-0.00571412,-0.00000014,-0.00620663,-0.03919685,-0.00000028,-0. 00775576,0.03784292,0.00000050,-0.00549633,0.00322178,0.00000009,0.068 10800,0.00342032,-0.29237650,-0.00000247,-0.01717574,-0.01860195,-0.00 000034,0.00767694,-0.01889912,-0.00000036,0.00223222,0.00100936,-0.000 00006,0.00384626,0.32886822,-0.00000004,-0.00000241,-0.06357197,-0.000 00005,-0.00000024,0.02132266,0.00000018,-0.00000051,0.01063208,0.00000 008,-0.00000007,0.00600354,-0.00000017,0.00000323,0.02561368\\0.000225 16,-0.00006972,0.00000003,-0.00007011,-0.00001945,-0.00000001,-0.00012 801,0.00006821,0.,-0.00000814,-0.00000447,0.,-0.00001890,0.00002544,-0 .00000001\\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 8 minutes 53.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jul 20 09:10:31 2017.