Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124588/Gau-22350.inp" -scrdir="/scratch/webmo-13362/124588/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 22351. 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. 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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 24-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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; ----------- Nitric Acid ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N O 1 B1 H 2 B2 1 A1 O 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 Variables: B1 1.3 B2 1.05 B3 1.3 B4 1.3 A1 120. A2 120. A3 120. D1 180. D2 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,4) 1.3 estimate D2E/DX2 ! ! R3 R(1,5) 1.3 estimate D2E/DX2 ! ! R4 R(2,3) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,4,5) -180.0 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 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.300000 3 1 0 0.909327 0.000000 1.825000 4 8 0 -1.125833 0.000000 -0.650000 5 8 0 1.125833 0.000000 -0.650000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.300000 0.000000 3 H 2.038995 1.050000 0.000000 4 O 1.300000 2.251666 3.204294 0.000000 5 O 1.300000 2.251666 2.484452 2.251666 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.063333 0.007000 0.000000 2 8 0 1.029497 -0.697076 0.000000 3 1 0 1.963321 -0.217000 0.000000 4 8 0 -1.219496 -0.587380 0.000000 5 8 0 0.000000 1.305456 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4639961 11.3135838 5.9304801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.3826811571 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= 114 RedAO= T EigKep= 1.68D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (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=32678290. 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(RM062X) = -280.830612059 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0049 ********************************************************************** 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") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (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 -- -19.77724 -19.69674 -19.69238 -15.08405 -1.40975 Alpha occ. eigenvalues -- -1.22683 -1.16295 -0.85641 -0.69062 -0.66675 Alpha occ. eigenvalues -- -0.65105 -0.54659 -0.47471 -0.44618 -0.39546 Alpha occ. eigenvalues -- -0.39489 Alpha virt. eigenvalues -- -0.06384 -0.01718 0.06043 0.07988 0.10396 Alpha virt. eigenvalues -- 0.10884 0.13247 0.18015 0.18549 0.18906 Alpha virt. eigenvalues -- 0.21476 0.22616 0.26086 0.27683 0.28539 Alpha virt. eigenvalues -- 0.28804 0.31278 0.31832 0.33316 0.38547 Alpha virt. eigenvalues -- 0.41331 0.48188 0.74057 0.81040 0.85318 Alpha virt. eigenvalues -- 0.87379 0.95082 0.97007 0.97898 1.01799 Alpha virt. eigenvalues -- 1.03153 1.07423 1.09201 1.11002 1.12460 Alpha virt. eigenvalues -- 1.16535 1.17755 1.26823 1.37409 1.40482 Alpha virt. eigenvalues -- 1.46893 1.52298 1.53029 1.55329 1.56284 Alpha virt. eigenvalues -- 1.62095 1.67433 1.69538 1.79887 1.82684 Alpha virt. eigenvalues -- 1.85296 1.90771 1.98801 2.18259 2.26654 Alpha virt. eigenvalues -- 2.33873 2.41220 2.45097 2.45759 2.58616 Alpha virt. eigenvalues -- 2.68331 2.98676 3.71036 4.21528 4.22979 Alpha virt. eigenvalues -- 4.70187 4.70274 4.70653 4.92576 4.96327 Alpha virt. eigenvalues -- 4.97560 5.04129 5.09824 5.18011 5.33512 Alpha virt. eigenvalues -- 5.38046 5.52136 6.12563 6.18151 6.68465 Alpha virt. eigenvalues -- 6.70972 6.71371 6.73673 6.75401 6.83780 Alpha virt. eigenvalues -- 6.89037 6.90003 6.90570 6.97024 7.03523 Alpha virt. eigenvalues -- 7.12673 7.16211 7.18428 7.23380 35.38161 Alpha virt. eigenvalues -- 49.88176 49.98782 50.02546 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.929096 0.268489 0.001299 0.367862 0.358941 2 O 0.268489 7.713677 0.248121 -0.062303 -0.082089 3 H 0.001299 0.248121 0.388716 0.005258 0.000490 4 O 0.367862 -0.062303 0.005258 7.926463 -0.087604 5 O 0.358941 -0.082089 0.000490 -0.087604 8.005121 Mulliken charges: 1 1 N 0.074313 2 O -0.085895 3 H 0.356116 4 O -0.149676 5 O -0.194859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.074313 2 O 0.270221 4 O -0.149676 5 O -0.194859 Electronic spatial extent (au): = 207.6495 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0369 Y= -0.5834 Z= 0.0000 Tot= 4.0788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1679 YY= -26.2936 ZZ= -21.6708 XY= -0.6586 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5429 YY= -4.5828 ZZ= 0.0399 XY= -0.6586 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 20.1548 YYY= -1.7269 ZZZ= 0.0000 XYY= 0.2632 XXY= -0.6775 XXZ= 0.0000 XZZ= 0.4279 YZZ= -0.1202 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.5564 YYYY= -106.3740 ZZZZ= -17.1461 XXXY= -2.5536 XXXZ= 0.0000 YYYX= 0.0612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.3338 XXZZ= -21.7975 YYZZ= -20.5016 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.2003 N-N= 1.223826811571D+02 E-N=-9.064680711886D+02 KE= 2.794548959812D+02 Symmetry A' KE= 2.660979853614D+02 Symmetry A" KE= 1.335691061985D+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 7 0.021910417 0.000000000 -0.149905483 2 8 0.009159012 0.000000000 0.057240007 3 1 -0.039003604 0.000000000 -0.053573087 4 8 0.084525793 0.000000001 0.080111642 5 8 -0.076591618 0.000000000 0.066126922 ------------------------------------------------------------------- Cartesian Forces: Max 0.149905483 RMS 0.060279855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113258051 RMS 0.053573107 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 0.67193 R2 0.00000 0.67193 R3 0.00000 0.00000 0.67193 R4 0.00000 0.00000 0.00000 0.39877 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 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.02618 D2 0.00000 0.00000 0.00000 0.00000 0.02618 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02618 ITU= 0 Eigenvalues --- 0.02618 0.02618 0.16000 0.25000 0.25000 Eigenvalues --- 0.39877 0.67193 0.67193 0.67193 RFO step: Lambda=-5.95732050D-02 EMin= 2.61761317D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.12178508 RMS(Int)= 0.00783302 Iteration 2 RMS(Cart)= 0.00656247 RMS(Int)= 0.00002246 Iteration 3 RMS(Cart)= 0.00003559 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.66D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 0.00367 0.00000 0.00397 0.00397 2.46062 R2 2.45664 -0.11326 0.00000 -0.12268 -0.12268 2.33396 R3 2.45664 -0.09939 0.00000 -0.10766 -0.10766 2.34898 R4 1.98421 -0.06057 0.00000 -0.10471 -0.10471 1.87950 A1 2.09440 -0.02886 0.00000 -0.07387 -0.07387 2.02052 A2 2.09440 -0.00888 0.00000 -0.02272 -0.02272 2.07167 A3 2.09440 0.03774 0.00000 0.09660 0.09660 2.19099 A4 2.09440 -0.05335 0.00000 -0.19254 -0.19254 1.90185 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.113258 0.000450 NO RMS Force 0.053573 0.000300 NO Maximum Displacement 0.310804 0.001800 NO RMS Displacement 0.121435 0.001200 NO Predicted change in Energy=-3.118346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012434 0.000000 -0.000708 2 8 0 -0.038947 0.000000 1.300381 3 1 0 0.888146 0.000000 1.660529 4 8 0 -1.077782 0.000000 -0.581092 5 8 0 1.125476 0.000000 -0.554109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.302103 0.000000 3 H 1.877919 0.994590 0.000000 4 O 1.235078 2.149214 2.981567 0.000000 5 O 1.243027 2.189753 2.227319 2.203424 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.095897 0.000000 2 8 0 -0.324654 -1.165084 0.000000 3 1 0 0.505620 -1.712674 0.000000 4 8 0 -0.943275 0.893175 0.000000 5 8 0 1.204726 0.402084 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9262126 12.5138656 6.3583487 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 126.7363432548 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= 114 RedAO= T EigKep= 1.61D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/124588/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.817150 0.000000 0.000000 0.576424 Ang= 70.40 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (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= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=32678290. 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(RM062X) = -280.864792292 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0034 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 7 -0.002214722 0.000000000 -0.094945851 2 8 0.010794963 0.000000000 0.048645155 3 1 -0.016640263 0.000000000 -0.015597409 4 8 0.044553022 0.000000000 0.032702400 5 8 -0.036492999 0.000000000 0.029195705 ------------------------------------------------------------------- Cartesian Forces: Max 0.094945851 RMS 0.033922683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054696599 RMS 0.025564787 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.42D-02 DEPred=-3.12D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.70269 R2 0.06819 0.58122 R3 0.06228 -0.07478 0.61073 R4 0.04474 -0.02576 -0.01936 0.39930 A1 0.02698 0.00284 0.00449 0.00981 0.26024 A2 -0.00002 -0.01559 -0.01372 -0.00806 -0.00368 A3 -0.02696 0.01276 0.00923 -0.00175 -0.00656 A4 0.04170 -0.00181 0.00149 0.01196 0.01437 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 0.24900 A3 0.00468 0.25188 A4 -0.00609 -0.00829 0.17980 D1 0.00000 0.00000 0.00000 0.02618 D2 0.00000 0.00000 0.00000 0.00000 0.02618 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02618 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02618 0.02618 0.17365 0.24071 0.26458 Eigenvalues --- 0.37855 0.50611 0.67193 0.74935 RFO step: Lambda=-6.06680275D-03 EMin= 2.61761317D-02 Quartic linear search produced a step of 0.48746. Iteration 1 RMS(Cart)= 0.04611828 RMS(Int)= 0.00129153 Iteration 2 RMS(Cart)= 0.00139175 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46062 0.03326 0.00194 0.07059 0.07253 2.53315 R2 2.33396 -0.05470 -0.05980 -0.04648 -0.10629 2.22767 R3 2.34898 -0.04567 -0.05248 -0.03568 -0.08817 2.26081 R4 1.87950 -0.02117 -0.05104 -0.00550 -0.05654 1.82296 A1 2.02052 -0.00457 -0.03601 0.03415 -0.00186 2.01866 A2 2.07167 -0.00935 -0.01108 -0.03566 -0.04673 2.02494 A3 2.19099 0.01392 0.04709 0.00151 0.04860 2.23959 A4 1.90185 -0.01599 -0.09386 0.05216 -0.04169 1.86016 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.054697 0.000450 NO RMS Force 0.025565 0.000300 NO Maximum Displacement 0.079715 0.001800 NO RMS Displacement 0.045927 0.001200 NO Predicted change in Energy=-8.884467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006180 0.000000 -0.024688 2 8 0 -0.034461 0.000000 1.315180 3 1 0 0.881332 0.000000 1.618346 4 8 0 -1.040427 0.000000 -0.567150 5 8 0 1.096703 0.000000 -0.516688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.340484 0.000000 3 H 1.861572 0.964669 0.000000 4 O 1.178834 2.134275 2.910249 0.000000 5 O 1.196372 2.152968 2.145869 2.137725 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.130766 0.000000 2 8 0 -0.328298 -1.168895 0.000000 3 1 0 0.500694 -1.662208 0.000000 4 8 0 -0.905190 0.885936 0.000000 5 8 0 1.170902 0.376315 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6856587 12.7190250 6.5923242 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.2623787983 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= 114 RedAO= T EigKep= 1.44D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/124588/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004484 Ang= 0.51 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (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= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=32678290. 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(RM062X) = -280.871904603 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0021 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 7 0.010791212 0.000000000 -0.013121324 2 8 -0.013882141 0.000000000 0.026082653 3 1 0.006123298 0.000000000 -0.002937491 4 8 -0.021317280 0.000000000 -0.003894530 5 8 0.018284911 0.000000000 -0.006129308 ------------------------------------------------------------------- Cartesian Forces: Max 0.026082653 RMS 0.011688347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023390231 RMS 0.011845669 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.11D-03 DEPred=-8.88D-03 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 8.4853D-01 5.5167D-01 Trust test= 8.01D-01 RLast= 1.84D-01 DXMaxT set to 5.52D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.67344 R2 0.15856 0.73907 R3 0.13941 0.06743 0.73861 R4 0.08011 0.03614 0.03636 0.42306 A1 0.03348 -0.01102 -0.00729 0.00348 0.25731 A2 0.01157 0.00278 0.00290 -0.00062 -0.00508 A3 -0.04505 0.00824 0.00439 -0.00286 -0.00223 A4 0.06026 0.01572 0.01766 0.01789 0.00964 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 0.25102 A3 0.00406 0.24817 A4 -0.00373 -0.00591 0.17907 D1 0.00000 0.00000 0.00000 0.02618 D2 0.00000 0.00000 0.00000 0.00000 0.02618 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02618 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02618 0.02618 0.17089 0.23685 0.25839 Eigenvalues --- 0.40037 0.54101 0.67195 0.98030 RFO step: Lambda=-2.38367430D-03 EMin= 2.61761317D-02 Quartic linear search produced a step of -0.09639. Iteration 1 RMS(Cart)= 0.02498085 RMS(Int)= 0.00061954 Iteration 2 RMS(Cart)= 0.00064674 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.68D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53315 0.02339 -0.00699 0.04301 0.03602 2.56917 R2 2.22767 0.02071 0.01024 0.00776 0.01800 2.24568 R3 2.26081 0.01920 0.00850 0.00901 0.01750 2.27832 R4 1.82296 0.00485 0.00545 -0.00169 0.00376 1.82672 A1 2.01866 -0.00786 0.00018 -0.03137 -0.03119 1.98747 A2 2.02494 0.00169 0.00450 -0.00308 0.00143 2.02636 A3 2.23959 0.00616 -0.00468 0.03445 0.02976 2.26935 A4 1.86016 -0.00852 0.00402 -0.06543 -0.06141 1.79875 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.023390 0.000450 NO RMS Force 0.011846 0.000300 NO Maximum Displacement 0.051953 0.001800 NO RMS Displacement 0.025220 0.001200 NO Predicted change in Energy=-1.261277D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012066 0.000000 -0.028364 2 8 0 -0.049816 0.000000 1.329772 3 1 0 0.880918 0.000000 1.590853 4 8 0 -1.051602 0.000000 -0.558283 5 8 0 1.117761 0.000000 -0.508979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.359545 0.000000 3 H 1.837598 0.966659 0.000000 4 O 1.188362 2.137364 2.890228 0.000000 5 O 1.205634 2.178129 2.113148 2.169923 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.139280 0.000000 2 8 0 -0.277449 -1.191654 0.000000 3 1 0 0.599807 -1.597671 0.000000 4 8 0 -0.965666 0.831878 0.000000 5 8 0 1.168139 0.437615 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2127439 12.7204031 6.4809500 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 128.1784360771 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= 114 RedAO= T EigKep= 1.46D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/124588/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999646 0.000000 0.000000 -0.026589 Ang= -3.05 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (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= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=32678290. 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(RM062X) = -280.873130792 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0026 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 7 -0.002289169 0.000000000 -0.008370918 2 8 0.000261930 0.000000000 0.009176780 3 1 0.003356625 0.000000000 0.003629309 4 8 0.000453593 0.000000000 -0.004056763 5 8 -0.001782980 0.000000000 -0.000378409 ------------------------------------------------------------------- Cartesian Forces: Max 0.009176780 RMS 0.003687986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012622211 RMS 0.004695589 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.23D-03 DEPred=-1.26D-03 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 9.2779D-01 2.6109D-01 Trust test= 9.72D-01 RLast= 8.70D-02 DXMaxT set to 5.52D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.46972 R2 0.09948 0.74081 R3 0.09102 0.07670 0.75929 R4 0.05824 0.02533 0.01985 0.42906 A1 0.05687 -0.02455 -0.03660 0.02414 0.30050 A2 0.01738 0.00924 0.01107 -0.00283 -0.01389 A3 -0.07425 0.01531 0.02553 -0.02130 -0.03661 A4 0.09438 0.00473 -0.01223 0.04059 0.05434 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 0.25251 A3 0.01139 0.27522 A4 -0.01333 -0.04101 0.22335 D1 0.00000 0.00000 0.00000 0.02618 D2 0.00000 0.00000 0.00000 0.00000 0.02618 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02618 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02618 0.02618 0.17598 0.23060 0.28381 Eigenvalues --- 0.39402 0.56020 0.67597 0.87988 RFO step: Lambda=-4.27025275D-04 EMin= 2.61761317D-02 Quartic linear search produced a step of -0.03153. Iteration 1 RMS(Cart)= 0.01090794 RMS(Int)= 0.00002558 Iteration 2 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56917 0.01262 -0.00114 0.02558 0.02445 2.59362 R2 2.24568 0.00141 -0.00057 -0.00017 -0.00074 2.24494 R3 2.27832 -0.00149 -0.00055 -0.00368 -0.00423 2.27409 R4 1.82672 0.00422 -0.00012 0.00557 0.00545 1.83217 A1 1.98747 0.00490 0.00098 0.00784 0.00882 1.99629 A2 2.02636 -0.00123 -0.00004 -0.00525 -0.00530 2.02107 A3 2.26935 -0.00367 -0.00094 -0.00258 -0.00352 2.26583 A4 1.79875 0.00471 0.00194 0.00445 0.00639 1.80513 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012622 0.000450 NO RMS Force 0.004696 0.000300 NO Maximum Displacement 0.019609 0.001800 NO RMS Displacement 0.010915 0.001200 NO Predicted change in Energy=-2.149775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009126 0.000000 -0.033596 2 8 0 -0.046983 0.000000 1.337739 3 1 0 0.886067 0.000000 1.601230 4 8 0 -1.051968 0.000000 -0.567780 5 8 0 1.113084 0.000000 -0.512593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.372483 0.000000 3 H 1.855177 0.969541 0.000000 4 O 1.187970 2.154298 2.908708 0.000000 5 O 1.203395 2.183915 2.125979 2.165754 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.142676 0.000000 2 8 0 -0.286875 -1.199491 0.000000 3 1 0 0.588282 -1.616758 0.000000 4 8 0 -0.955650 0.848371 0.000000 5 8 0 1.168990 0.428374 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2800001 12.5068273 6.4409113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.8376878324 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= 114 RedAO= T EigKep= 1.46D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/124588/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004750 Ang= 0.54 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (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=32678290. 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(RM062X) = -280.873397163 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0027 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 7 -0.000696508 0.000000000 -0.002705980 2 8 -0.000544179 0.000000000 0.002764940 3 1 0.000737361 0.000000000 0.000990681 4 8 0.000297365 0.000000000 -0.000322057 5 8 0.000205961 0.000000000 -0.000727585 ------------------------------------------------------------------- Cartesian Forces: Max 0.002764940 RMS 0.001096588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003740647 RMS 0.001280089 Search for a local minimum. Step number 5 out of a maximum of 21 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.66D-04 DEPred=-2.15D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 9.2779D-01 8.5111D-02 Trust test= 1.24D+00 RLast= 2.84D-02 DXMaxT set to 5.52D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33747 R2 0.10266 0.74558 R3 0.07745 0.07152 0.76008 R4 0.02359 0.02460 0.01457 0.41916 A1 0.04837 -0.02007 -0.04339 0.02173 0.30636 A2 -0.00065 0.00214 0.01400 -0.00788 -0.02236 A3 -0.04772 0.01793 0.02938 -0.01386 -0.03400 A4 0.04820 -0.00212 -0.01702 0.02729 0.04669 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 0.25876 A3 0.01361 0.27039 A4 -0.01397 -0.03272 0.20976 D1 0.00000 0.00000 0.00000 0.02618 D2 0.00000 0.00000 0.00000 0.00000 0.02618 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02618 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02618 0.02618 0.18114 0.22473 0.26664 Eigenvalues --- 0.38040 0.45867 0.68504 0.86095 RFO step: Lambda=-1.73843686D-05 EMin= 2.61761317D-02 Quartic linear search produced a step of 0.32779. Iteration 1 RMS(Cart)= 0.00577849 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.72D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59362 0.00374 0.00801 0.00340 0.01142 2.60503 R2 2.24494 -0.00012 -0.00024 -0.00154 -0.00178 2.24315 R3 2.27409 0.00048 -0.00139 0.00092 -0.00046 2.27362 R4 1.83217 0.00099 0.00179 -0.00006 0.00172 1.83389 A1 1.99629 0.00016 0.00289 -0.00491 -0.00201 1.99427 A2 2.02107 0.00059 -0.00174 0.00418 0.00244 2.02351 A3 2.26583 -0.00076 -0.00115 0.00073 -0.00043 2.26540 A4 1.80513 0.00137 0.00209 0.00214 0.00423 1.80936 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003741 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.013262 0.001800 NO RMS Displacement 0.005779 0.001200 NO Predicted change in Energy=-2.545940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009619 0.000000 -0.036851 2 8 0 -0.046802 0.000000 1.340517 3 1 0 0.885989 0.000000 1.608248 4 8 0 -1.051680 0.000000 -0.568524 5 8 0 1.112201 0.000000 -0.518391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.378524 0.000000 3 H 1.863967 0.970453 0.000000 4 O 1.187026 2.157363 2.914257 0.000000 5 O 1.203149 2.190623 2.138636 2.164461 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.144391 0.000000 2 8 0 -0.280809 -1.205229 0.000000 3 1 0 0.595672 -1.621834 0.000000 4 8 0 -0.960116 0.842393 0.000000 5 8 0 1.166466 0.439223 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2687312 12.4462560 6.4221702 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.6793969082 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= 114 RedAO= T EigKep= 1.46D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/124588/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003265 Ang= -0.37 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (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=32678290. 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(RM062X) = -280.873420475 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0027 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 7 0.000260283 0.000000000 -0.000046831 2 8 0.000307998 0.000000000 -0.000017149 3 1 0.000004506 0.000000000 0.000004386 4 8 -0.000527868 0.000000000 -0.000334512 5 8 -0.000044920 0.000000000 0.000394106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000527868 RMS 0.000218024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624130 RMS 0.000282737 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -2.33D-05 DEPred=-2.55D-05 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 9.2779D-01 3.8510D-02 Trust test= 9.16D-01 RLast= 1.28D-02 DXMaxT set to 5.52D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31646 R2 0.05799 0.75067 R3 0.09279 0.06430 0.76238 R4 0.01897 0.01365 0.01598 0.41639 A1 0.02274 -0.01924 -0.04704 0.01577 0.30654 A2 0.03932 -0.00801 0.01965 -0.00063 -0.02651 A3 -0.06206 0.02725 0.02739 -0.01514 -0.03003 A4 0.04623 -0.01569 -0.01671 0.02289 0.03874 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 0.27000 A3 0.00652 0.27351 A4 -0.00641 -0.03233 0.20184 D1 0.00000 0.00000 0.00000 0.02618 D2 0.00000 0.00000 0.00000 0.00000 0.02618 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02618 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02618 0.02618 0.17251 0.20358 0.30946 Eigenvalues --- 0.37441 0.44316 0.69447 0.85020 RFO step: Lambda=-1.89633679D-06 EMin= 2.61761317D-02 Quartic linear search produced a step of -0.06801. Iteration 1 RMS(Cart)= 0.00116391 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.07D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60503 -0.00003 -0.00078 0.00092 0.00014 2.60518 R2 2.24315 0.00062 0.00012 0.00070 0.00082 2.24397 R3 2.27362 -0.00020 0.00003 -0.00031 -0.00027 2.27335 R4 1.83389 0.00001 -0.00012 0.00012 0.00001 1.83389 A1 1.99427 0.00033 0.00014 0.00089 0.00102 1.99530 A2 2.02351 -0.00054 -0.00017 -0.00176 -0.00193 2.02158 A3 2.26540 0.00022 0.00003 0.00087 0.00090 2.26631 A4 1.80936 -0.00001 -0.00029 0.00010 -0.00019 1.80917 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.002754 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-1.062213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009181 0.000000 -0.036924 2 8 0 -0.046428 0.000000 1.340553 3 1 0 0.886576 0.000000 1.607553 4 8 0 -1.052274 0.000000 -0.569248 5 8 0 1.112272 0.000000 -0.516933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.378600 0.000000 3 H 1.863901 0.970455 0.000000 4 O 1.187458 2.158488 2.915065 0.000000 5 O 1.203004 2.189256 2.136441 2.165178 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.144668 0.000000 2 8 0 -0.282651 -1.204645 0.000000 3 1 0 0.593348 -1.622268 0.000000 4 8 0 -0.958803 0.845206 0.000000 5 8 0 1.167285 0.435637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2715949 12.4407050 6.4213624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.6700884136 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= 114 RedAO= T EigKep= 1.46D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/124588/Gau-22351.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001100 Ang= 0.13 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (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=32678290. 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(RM062X) = -280.873421370 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0027 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 7 0.000014834 0.000000000 0.000126523 2 8 -0.000146900 0.000000000 -0.000009179 3 1 -0.000017985 0.000000000 -0.000036969 4 8 0.000177455 0.000000000 0.000062195 5 8 -0.000027405 0.000000000 -0.000142570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177455 RMS 0.000080007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220429 RMS 0.000102399 Search for a local minimum. Step number 7 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 5 6 7 DE= -8.94D-07 DEPred=-1.06D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-03 DXNew= 9.2779D-01 7.5765D-03 Trust test= 8.42D-01 RLast= 2.53D-03 DXMaxT set to 5.52D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32191 R2 0.07240 0.79130 R3 0.08972 0.05963 0.76266 R4 0.02068 0.01860 0.01514 0.41654 A1 0.03055 0.00052 -0.04971 0.01790 0.31635 A2 0.02138 -0.05967 0.02859 -0.00697 -0.05342 A3 -0.05193 0.05915 0.02112 -0.01093 -0.01293 A4 0.05291 0.00523 -0.02128 0.02410 0.04865 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 0.32992 A3 -0.02650 0.28943 A4 -0.02687 -0.02177 0.20199 D1 0.00000 0.00000 0.00000 0.02618 D2 0.00000 0.00000 0.00000 0.00000 0.02618 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.02618 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.02618 0.02618 0.16674 0.22636 0.36429 Eigenvalues --- 0.37405 0.44506 0.73415 0.86946 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.63543782D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73100 0.26900 Iteration 1 RMS(Cart)= 0.00026791 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60518 -0.00004 -0.00004 -0.00013 -0.00016 2.60501 R2 2.24397 -0.00018 -0.00022 0.00007 -0.00015 2.24382 R3 2.27335 0.00003 0.00007 -0.00003 0.00004 2.27339 R4 1.83389 -0.00002 0.00000 -0.00001 -0.00001 1.83388 A1 1.99530 -0.00010 -0.00028 0.00011 -0.00017 1.99513 A2 2.02158 0.00022 0.00052 0.00005 0.00057 2.02215 A3 2.26631 -0.00012 -0.00024 -0.00016 -0.00040 2.26591 A4 1.80917 -0.00007 0.00005 -0.00028 -0.00023 1.80895 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.216443D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3786 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1875 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.203 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9705 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.3222 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 115.828 -DE/DX = 0.0002 ! ! A3 A(4,1,5) 129.8498 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 103.6579 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009181 0.000000 -0.036924 2 8 0 -0.046428 0.000000 1.340553 3 1 0 0.886576 0.000000 1.607553 4 8 0 -1.052274 0.000000 -0.569248 5 8 0 1.112272 0.000000 -0.516933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.378600 0.000000 3 H 1.863901 0.970455 0.000000 4 O 1.187458 2.158488 2.915065 0.000000 5 O 1.203004 2.189256 2.136441 2.165178 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.144668 0.000000 2 8 0 -0.282651 -1.204645 0.000000 3 1 0 0.593348 -1.622268 0.000000 4 8 0 -0.958803 0.845206 0.000000 5 8 0 1.167285 0.435637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2715949 12.4407050 6.4213624 ********************************************************************** 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") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (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 -- -19.74036 -19.70431 -19.70182 -15.08642 -1.45628 Alpha occ. eigenvalues -- -1.25251 -1.23035 -0.81799 -0.70353 -0.69618 Alpha occ. eigenvalues -- -0.66229 -0.58371 -0.47452 -0.45294 -0.42506 Alpha occ. eigenvalues -- -0.42097 Alpha virt. eigenvalues -- -0.03326 0.01244 0.06710 0.08154 0.10020 Alpha virt. eigenvalues -- 0.11399 0.13521 0.18108 0.19038 0.19754 Alpha virt. eigenvalues -- 0.20562 0.22751 0.25422 0.27377 0.28471 Alpha virt. eigenvalues -- 0.29330 0.31326 0.37150 0.39608 0.40364 Alpha virt. eigenvalues -- 0.46425 0.54131 0.72775 0.79857 0.84192 Alpha virt. eigenvalues -- 0.89478 0.93773 0.96471 1.00272 1.03062 Alpha virt. eigenvalues -- 1.04043 1.04877 1.06204 1.09410 1.10899 Alpha virt. eigenvalues -- 1.14321 1.16638 1.28382 1.31686 1.37926 Alpha virt. eigenvalues -- 1.53095 1.54293 1.54392 1.57716 1.58688 Alpha virt. eigenvalues -- 1.63484 1.72467 1.77082 1.82061 1.91510 Alpha virt. eigenvalues -- 1.91661 1.99035 2.05157 2.17929 2.30943 Alpha virt. eigenvalues -- 2.36088 2.48067 2.53372 2.57658 2.71148 Alpha virt. eigenvalues -- 2.77291 2.98061 3.73442 4.18493 4.41901 Alpha virt. eigenvalues -- 4.65428 4.69232 4.69842 4.86844 4.93464 Alpha virt. eigenvalues -- 4.99157 5.07564 5.11373 5.23192 5.34244 Alpha virt. eigenvalues -- 5.50778 5.73757 6.13124 6.35648 6.69340 Alpha virt. eigenvalues -- 6.70501 6.73062 6.73829 6.73942 6.83380 Alpha virt. eigenvalues -- 6.91290 6.91520 6.91724 6.99703 7.07269 Alpha virt. eigenvalues -- 7.12400 7.17225 7.19798 7.24750 35.51974 Alpha virt. eigenvalues -- 49.90924 50.04407 50.07994 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.775432 0.244482 0.011678 0.434917 0.378236 2 O 0.244482 7.819733 0.264877 -0.101259 -0.105710 3 H 0.011678 0.264877 0.414750 0.009667 0.004215 4 O 0.434917 -0.101259 0.009667 7.860499 -0.072765 5 O 0.378236 -0.105710 0.004215 -0.072765 7.992911 Mulliken charges: 1 1 N 0.155255 2 O -0.122123 3 H 0.294814 4 O -0.131059 5 O -0.196886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.155255 2 O 0.172690 4 O -0.131059 5 O -0.196886 Electronic spatial extent (au): = 195.1397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0737 Y= -2.2888 Z= 0.0000 Tot= 2.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5013 YY= -20.4477 ZZ= -21.2285 XY= -2.5057 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4422 YY= 1.6114 ZZ= 0.8307 XY= -2.5057 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3329 YYY= -8.5345 ZZZ= 0.0000 XYY= 4.7645 XXY= -2.7017 XXZ= 0.0000 XZZ= 0.1101 YZZ= 0.2666 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.0690 YYYY= -90.6912 ZZZZ= -16.3824 XXXY= -0.7738 XXXZ= 0.0000 YYYX= -6.7405 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.7536 XXZZ= -18.8674 YYZZ= -20.3403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1470 N-N= 1.276700884136D+02 E-N=-9.172514772180D+02 KE= 2.801156992577D+02 Symmetry A' KE= 2.666714207499D+02 Symmetry A" KE= 1.344427850780D+01 B after Tr= -0.013879 0.000000 -0.090428 Rot= 0.999921 0.000000 -0.012603 0.000000 Ang= -1.44 deg. Final structure in terms of initial Z-matrix: N O,1,B1 H,2,B2,1,A1 O,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 Variables: B1=1.37859965 B2=0.97045539 B3=1.18745777 B4=1.20300387 A1=103.65787707 A2=114.32216761 A3=115.82798822 D1=180. D2=0. 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-311+G(2d,p)\H1N1O3\ZDANOVSKAIA\24-M ay-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\Nitric A cid\\0,1\N,0.0118357688,-0.0000000049,-0.0377923816\O,-0.043772746,-0. 0000000002,1.3396852688\H,0.8892304519,0.0000000078,1.6066847101\O,-1. 0496195594,-0.0000000148,-0.5701161088\O,1.1149267124,0.0000000015,-0. 5178014197\\Version=EM64L-G09RevD.01\State=1-A'\HF=-280.8734214\RMSD=9 .162e-09\RMSF=8.001e-05\Dipole=0.5655475,0.,0.8182151\Quadrupole=-1.12 55609,0.6176146,0.5079463,0.,2.252564,0.\PG=CS [SG(H1N1O3)]\\@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 4 minutes 7.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 20:18:01 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=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-13362/124588/Gau-22351.chk" ----------- Nitric Acid ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0091809781,-0.0000000049,-0.0369243954 O,0,-0.0464275367,-0.0000000002,1.3405532551 H,0,0.8865756612,0.0000000078,1.6075526963 O,0,-1.0522743502,-0.0000000148,-0.5692481226 O,0,1.1122719216,0.0000000015,-0.5169334335 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3786 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1875 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.203 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.9705 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.3222 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 115.828 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 129.8498 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 103.6579 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 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 7 0 0.009181 0.000000 -0.036924 2 8 0 -0.046428 0.000000 1.340553 3 1 0 0.886576 0.000000 1.607553 4 8 0 -1.052274 0.000000 -0.569248 5 8 0 1.112272 0.000000 -0.516933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.378600 0.000000 3 H 1.863901 0.970455 0.000000 4 O 1.187458 2.158488 2.915065 0.000000 5 O 1.203004 2.189256 2.136441 2.165178 0.000000 Stoichiometry HNO3 Framework group CS[SG(HNO3)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.144668 0.000000 2 8 0 -0.282651 -1.204645 0.000000 3 1 0 0.593348 -1.622268 0.000000 4 8 0 -0.958803 0.845206 0.000000 5 8 0 1.167285 0.435637 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.2715949 12.4407050 6.4213624 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 33 symmetry adapted cartesian basis functions of A" symmetry. There are 81 symmetry adapted basis functions of A' symmetry. There are 33 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.6700884136 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= 114 RedAO= T EigKep= 1.46D-03 NBF= 81 33 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 81 33 Initial guess from the checkpoint file: "/scratch/webmo-13362/124588/Gau-22351.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") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (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=32678290. 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(RM062X) = -280.873421370 A.U. after 1 cycles NFock= 1 Conv=0.71D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 114 NOA= 16 NOB= 16 NVA= 98 NVB= 98 **** Warning!!: The largest alpha MO coefficient is 0.11635834D+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 symmetry-blocked form, NReq=32614989. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 8.71D-15 5.56D-09 XBig12= 1.92D+01 3.58D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 8.71D-15 5.56D-09 XBig12= 7.66D+00 7.23D-01. 15 vectors produced by pass 2 Test12= 8.71D-15 5.56D-09 XBig12= 2.11D-01 1.06D-01. 15 vectors produced by pass 3 Test12= 8.71D-15 5.56D-09 XBig12= 7.40D-03 2.31D-02. 15 vectors produced by pass 4 Test12= 8.71D-15 5.56D-09 XBig12= 7.91D-05 2.01D-03. 15 vectors produced by pass 5 Test12= 8.71D-15 5.56D-09 XBig12= 5.91D-07 1.91D-04. 15 vectors produced by pass 6 Test12= 8.71D-15 5.56D-09 XBig12= 2.89D-09 9.94D-06. 7 vectors produced by pass 7 Test12= 8.71D-15 5.56D-09 XBig12= 9.87D-12 5.31D-07. 2 vectors produced by pass 8 Test12= 8.71D-15 5.56D-09 XBig12= 3.72D-14 3.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 114 with 15 vectors. Isotropic polarizability for W= 0.000000 23.04 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") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (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 -- -19.74036 -19.70430 -19.70182 -15.08642 -1.45628 Alpha occ. eigenvalues -- -1.25251 -1.23035 -0.81799 -0.70353 -0.69618 Alpha occ. eigenvalues -- -0.66229 -0.58371 -0.47452 -0.45294 -0.42506 Alpha occ. eigenvalues -- -0.42097 Alpha virt. eigenvalues -- -0.03326 0.01244 0.06710 0.08154 0.10020 Alpha virt. eigenvalues -- 0.11399 0.13521 0.18108 0.19038 0.19754 Alpha virt. eigenvalues -- 0.20562 0.22751 0.25422 0.27377 0.28471 Alpha virt. eigenvalues -- 0.29330 0.31326 0.37150 0.39608 0.40364 Alpha virt. eigenvalues -- 0.46425 0.54131 0.72775 0.79857 0.84192 Alpha virt. eigenvalues -- 0.89478 0.93773 0.96471 1.00272 1.03062 Alpha virt. eigenvalues -- 1.04043 1.04877 1.06204 1.09410 1.10899 Alpha virt. eigenvalues -- 1.14321 1.16638 1.28382 1.31686 1.37926 Alpha virt. eigenvalues -- 1.53095 1.54293 1.54392 1.57716 1.58688 Alpha virt. eigenvalues -- 1.63484 1.72467 1.77082 1.82061 1.91510 Alpha virt. eigenvalues -- 1.91661 1.99035 2.05157 2.17929 2.30943 Alpha virt. eigenvalues -- 2.36088 2.48067 2.53372 2.57658 2.71148 Alpha virt. eigenvalues -- 2.77291 2.98061 3.73442 4.18493 4.41901 Alpha virt. eigenvalues -- 4.65428 4.69231 4.69842 4.86844 4.93464 Alpha virt. eigenvalues -- 4.99157 5.07564 5.11373 5.23192 5.34244 Alpha virt. eigenvalues -- 5.50778 5.73757 6.13124 6.35648 6.69340 Alpha virt. eigenvalues -- 6.70501 6.73062 6.73829 6.73942 6.83379 Alpha virt. eigenvalues -- 6.91290 6.91520 6.91724 6.99703 7.07269 Alpha virt. eigenvalues -- 7.12400 7.17225 7.19798 7.24750 35.51974 Alpha virt. eigenvalues -- 49.90924 50.04407 50.07994 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.775432 0.244482 0.011678 0.434918 0.378236 2 O 0.244482 7.819734 0.264877 -0.101259 -0.105710 3 H 0.011678 0.264877 0.414750 0.009667 0.004215 4 O 0.434918 -0.101259 0.009667 7.860498 -0.072766 5 O 0.378236 -0.105710 0.004215 -0.072766 7.992911 Mulliken charges: 1 1 N 0.155255 2 O -0.122124 3 H 0.294814 4 O -0.131059 5 O -0.196886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.155255 2 O 0.172690 4 O -0.131059 5 O -0.196886 APT charges: 1 1 N 1.595576 2 O -0.585401 3 H 0.328139 4 O -0.644336 5 O -0.693977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.595576 2 O -0.257263 4 O -0.644336 5 O -0.693977 Electronic spatial extent (au): = 195.1397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0737 Y= -2.2888 Z= 0.0000 Tot= 2.5281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5013 YY= -20.4477 ZZ= -21.2285 XY= -2.5057 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4422 YY= 1.6114 ZZ= 0.8307 XY= -2.5057 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3329 YYY= -8.5345 ZZZ= 0.0000 XYY= 4.7645 XXY= -2.7016 XXZ= 0.0000 XZZ= 0.1101 YZZ= 0.2666 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.0690 YYYY= -90.6912 ZZZZ= -16.3824 XXXY= -0.7738 XXXZ= 0.0000 YYYX= -6.7405 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.7536 XXZZ= -18.8674 YYZZ= -20.3403 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.1470 N-N= 1.276700884136D+02 E-N=-9.172514862693D+02 KE= 2.801157036502D+02 Symmetry A' KE= 2.666714238196D+02 Symmetry A" KE= 1.344427983059D+01 Exact polarizability: 29.533 -1.942 25.852 0.000 0.000 13.741 Approx polarizability: 41.750 -3.481 30.300 0.000 0.000 16.344 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 --- 0.0010 0.0012 0.0013 25.2777 30.9522 45.0604 Low frequencies --- 502.6857 625.5607 707.4010 Diagonal vibrational polarizability: 5.1317471 9.9730329 14.7486485 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 -- 502.6419 625.5606 707.4004 Red. masses -- 1.1050 5.5849 12.9988 Frc consts -- 0.1645 1.2877 3.8325 IR Inten -- 133.7083 9.8155 0.4786 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.19 0.02 0.00 0.03 0.10 0.00 2 8 0.00 0.00 0.07 0.31 -0.06 0.00 0.09 0.60 0.00 3 1 0.00 0.00 -1.00 0.61 0.56 0.00 0.00 0.45 0.00 4 8 0.00 0.00 -0.03 -0.04 0.28 0.00 -0.34 -0.33 0.00 5 8 0.00 0.00 0.02 -0.14 -0.27 0.00 0.23 -0.39 0.00 4 5 6 A" A' A' Frequencies -- 827.3716 990.7918 1377.2730 Red. masses -- 14.1699 14.6733 1.4083 Frc consts -- 5.7150 8.4868 1.5739 IR Inten -- 12.8850 160.8162 89.1842 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.88 0.10 0.58 0.00 -0.07 -0.05 0.00 2 8 0.00 0.00 -0.20 -0.09 -0.49 0.00 -0.08 -0.03 0.00 3 1 0.00 0.00 -0.13 0.05 -0.20 0.00 0.38 0.91 0.00 4 8 0.00 0.00 -0.29 -0.42 0.09 0.00 0.03 -0.03 0.00 5 8 0.00 0.00 -0.28 0.42 -0.10 0.00 0.09 0.04 0.00 7 8 9 A' A' A' Frequencies -- 1422.5334 1810.7370 3774.3758 Red. masses -- 8.4559 6.4967 1.0660 Frc consts -- 10.0817 12.5503 8.9475 IR Inten -- 330.3583 497.8597 132.6523 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.47 0.00 0.53 -0.15 0.00 0.00 0.00 0.00 2 8 -0.06 -0.05 0.00 -0.08 -0.02 0.00 -0.06 0.03 0.00 3 1 0.25 0.64 0.00 0.30 0.71 0.00 0.90 -0.44 0.00 4 8 0.28 -0.28 0.00 -0.21 0.13 0.00 0.00 0.00 0.00 5 8 -0.34 -0.13 0.00 -0.19 -0.03 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Molecular mass: 62.99564 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 135.98525 145.06744 281.05269 X -0.13384 0.99100 0.00000 Y 0.99100 0.13384 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.63694 0.59706 0.30818 Rotational constants (GHZ): 13.27159 12.44071 6.42136 Zero-point vibrational energy 72007.3 (Joules/Mol) 17.21016 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 723.19 900.04 1017.79 1190.40 1425.53 (Kelvin) 1981.59 2046.71 2605.24 5430.48 Zero-point correction= 0.027426 (Hartree/Particle) Thermal correction to Energy= 0.030862 Thermal correction to Enthalpy= 0.031806 Thermal correction to Gibbs Free Energy= 0.001754 Sum of electronic and zero-point Energies= -280.845995 Sum of electronic and thermal Energies= -280.842559 Sum of electronic and thermal Enthalpies= -280.841615 Sum of electronic and thermal Free Energies= -280.871668 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 19.366 10.230 63.252 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.341 Rotational 0.889 2.981 23.232 Vibrational 17.589 4.268 1.679 Vibration 1 0.858 1.244 0.652 Q Log10(Q) Ln(Q) Total Bot 0.156100D+00 -0.806596 -1.857256 Total V=0 0.643469D+12 11.808527 27.190139 Vib (Bot) 0.297997D-12 -12.525788 -28.841693 Vib (Bot) 1 0.326211D+00 -0.486501 -1.120211 Vib (V=0) 0.122839D+01 0.089335 0.205702 Vib (V=0) 1 0.109700D+01 0.040208 0.092583 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196526D+08 7.293421 16.793722 Rotational 0.266545D+05 4.425771 10.190715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014215 0.000000000 0.000126242 2 8 -0.000146821 0.000000000 -0.000009138 3 1 -0.000017901 0.000000000 -0.000036891 4 8 0.000177713 0.000000000 0.000062320 5 8 -0.000027205 0.000000000 -0.000142533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177713 RMS 0.000079992 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220238 RMS 0.000102382 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 0.31924 R2 0.07950 0.80778 R3 0.08228 0.11412 0.73538 R4 0.00369 -0.00481 -0.00758 0.51219 A1 0.03809 0.03228 -0.06334 0.00737 0.23913 A2 0.02483 -0.06110 0.04292 -0.01217 -0.12499 A3 -0.06291 0.02882 0.02041 0.00481 -0.11414 A4 0.04822 0.01331 0.01173 0.01813 0.03807 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 0.24785 A3 -0.12286 0.23700 A4 -0.02799 -0.01008 0.22798 D1 0.00000 0.00000 0.00000 0.01989 D2 0.00000 0.00000 0.00000 -0.00431 0.01635 D3 0.00000 0.00000 0.00000 -0.02837 0.02421 D3 D3 0.06165 ITU= 0 Eigenvalues --- 0.01365 0.08425 0.19317 0.24445 0.35140 Eigenvalues --- 0.42253 0.51475 0.68474 0.91550 Angle between quadratic step and forces= 22.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026842 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60518 -0.00004 0.00000 -0.00018 -0.00018 2.60500 R2 2.24397 -0.00018 0.00000 -0.00015 -0.00015 2.24382 R3 2.27335 0.00003 0.00000 0.00005 0.00005 2.27339 R4 1.83389 -0.00002 0.00000 -0.00001 -0.00001 1.83388 A1 1.99530 -0.00010 0.00000 -0.00020 -0.00020 1.99510 A2 2.02158 0.00022 0.00000 0.00056 0.00056 2.02214 A3 2.26631 -0.00012 0.00000 -0.00036 -0.00036 2.26594 A4 1.80917 -0.00007 0.00000 -0.00018 -0.00018 1.80899 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.000578 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.186930D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3786 -DE/DX = 0.0 ! ! R2 R(1,4) 1.1875 -DE/DX = -0.0002 ! ! R3 R(1,5) 1.203 -DE/DX = 0.0 ! ! R4 R(2,3) 0.9705 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.3222 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 115.828 -DE/DX = 0.0002 ! ! A3 A(4,1,5) 129.8498 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 103.6579 -DE/DX = -0.0001 ! ! D1 D(4,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RM062X\6-311+G(2d,p)\H1N1O3\ZDANOVSKAIA\24-M ay-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-31 1+G(2d,p) Freq\\Nitric Acid\\0,1\N,0.0091809781,-0.0000000049,-0.03692 43954\O,-0.0464275367,-0.0000000002,1.3405532551\H,0.8865756612,0.0000 000078,1.6075526963\O,-1.0522743502,-0.0000000148,-0.5692481226\O,1.11 22719216,0.0000000015,-0.5169334335\\Version=EM64L-G09RevD.01\State=1- A'\HF=-280.8734214\RMSD=7.118e-09\RMSF=7.999e-05\ZeroPoint=0.0274261\T hermal=0.0308623\Dipole=0.5655453,0.,0.8182139\DipoleDeriv=2.3406666,0 .,0.0543109,0.,0.3437355,0.,0.083883,0.,2.1023251,-0.2642258,0.,-0.154 828,0.,-0.2871902,0.,-0.0823209,0.,-1.2047874,0.2793061,0.,0.1109533,0 .,0.3727726,0.,0.0867929,0.,0.3323371,-1.1420996,0.,-0.2540601,0.,-0.1 990525,0.,-0.400351,0.,-0.5918569,-1.2136473,0.,0.2436239,0.,-0.230265 4,0.,0.3119961,0.,-0.6380179\Polar=30.0656648,0.0000001,13.7410721,1.2 351093,0.,25.3194117\PG=CS [SG(H1N1O3)]\NImag=0\\1.17056892,0.,0.28035 789,0.06011727,0.,0.64510608,-0.15128445,0.,-0.00903921,0.63885130,0., -0.07189527,0.,0.,0.02995067,0.04253698,0.,-0.15673013,0.08492943,0.,0 .36996632,0.00394871,0.,-0.01015916,-0.47638568,0.,-0.12953604,0.47331 661,0.,-0.00344656,0.,0.,-0.00890736,0.,0.,0.00881308,-0.06837863,0.,- 0.02002900,-0.06392698,0.,-0.07797502,0.12575201,0.,0.10685171,-0.5335 3493,0.,-0.20433133,-0.00863758,0.,-0.05138982,0.00473346,0.,0.0003927 5,0.67269897,0.,-0.10459392,0.,0.,0.02185380,0.,0.,0.00523405,0.,0.,0. 04163170,-0.19250869,0.,-0.24327179,-0.08186454,0.,-0.06595145,0.00498 823,0.,-0.01311847,0.26819213,0.,0.27568380,-0.48969825,0.,0.16341243, -0.00254359,0.,0.05345946,-0.00561310,0.,0.00616085,-0.13525991,0.,0.0 0119288,0.63311485,0.,-0.10042214,0.,0.,0.02899816,0.,0.,-0.00169321,0 .,0.,0.03587436,0.,0.,0.03724283,0.15823308,0.,-0.22507516,0.06990130, 0.,-0.06930972,0.00895496,0.,0.00427078,-0.01286372,0.,0.04665791,-0.2 2422562,0.,0.24345618\\-0.00001421,0.,-0.00012624,0.00014682,0.,0.0000 0914,0.00001790,0.,0.00003689,-0.00017771,0.,-0.00006232,0.00002721,0. ,0.00014253\\\@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 2 minutes 28.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 24 20:18:14 2017.