Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567457/Gau-24413.inp" -scrdir="/scratch/webmo-5066/567457/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24414. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ------------------------------------------- #N M062X/cc-pVTZ 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=16,6=1,11=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=16,6=1,11=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; --------------------- 5. Nitric Acid (HNO3) --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 Variables: B1 1.21892 B2 1.21847 B3 1.47301 B4 1.04708 A1 127.31952 A2 117.83049 A3 105.58529 D1 180. D2 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2189 estimate D2E/DX2 ! ! R2 R(1,3) 1.2185 estimate D2E/DX2 ! ! R3 R(1,4) 1.473 estimate D2E/DX2 ! ! R4 R(4,5) 1.0471 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.3195 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.8305 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.85 estimate D2E/DX2 ! ! A4 A(1,4,5) 105.5853 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 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 1.218919 3 8 0 0.969009 0.000000 -0.738709 4 8 0 -1.302627 0.000000 -0.687683 5 1 0 -1.080544 0.000000 -1.710945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.218919 0.000000 3 O 1.218470 2.184327 0.000000 4 O 1.473005 2.309106 2.272208 0.000000 5 H 2.023588 3.122769 2.268460 1.047085 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 0.157558 0.000000 2 8 0 -0.906474 0.972463 0.000000 3 8 0 1.197183 0.384320 0.000000 4 8 0 -0.359458 -1.270914 0.000000 5 1 0 0.549984 -1.789857 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1559400 10.7825405 5.9257920 Standard basis: CC-pVTZ (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 134 basis functions, 225 primitive gaussians, 155 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.9222963977 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= 134 RedAO= T EigKep= 3.05D-03 NBF= 90 44 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 90 44 ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (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'. 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) = -280.877402811 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0064 ********************************************************************** 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') (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 -- -19.73709 -19.71111 -19.70684 -15.08218 -1.41749 Alpha occ. eigenvalues -- -1.22711 -1.18902 -0.79795 -0.68842 -0.67000 Alpha occ. eigenvalues -- -0.64895 -0.56622 -0.46345 -0.44397 -0.42132 Alpha occ. eigenvalues -- -0.41906 Alpha virt. eigenvalues -- -0.04112 0.02207 0.07215 0.26749 0.32708 Alpha virt. eigenvalues -- 0.38021 0.44884 0.45911 0.48304 0.52550 Alpha virt. eigenvalues -- 0.58648 0.60481 0.60497 0.61667 0.65010 Alpha virt. eigenvalues -- 0.66529 0.71414 0.72885 0.73584 0.77722 Alpha virt. eigenvalues -- 0.92468 0.95655 1.09085 1.13176 1.21670 Alpha virt. eigenvalues -- 1.35165 1.38042 1.42956 1.51056 1.53128 Alpha virt. eigenvalues -- 1.53215 1.59420 1.66488 1.71138 1.78588 Alpha virt. eigenvalues -- 1.81480 1.83737 2.00891 2.08231 2.09454 Alpha virt. eigenvalues -- 2.18760 2.22003 2.25459 2.42453 2.52730 Alpha virt. eigenvalues -- 2.57555 2.84550 3.13428 3.14722 3.15510 Alpha virt. eigenvalues -- 3.26529 3.30694 3.48537 3.54326 3.60908 Alpha virt. eigenvalues -- 3.64062 3.64463 3.67592 3.79299 3.81368 Alpha virt. eigenvalues -- 3.82774 3.91679 3.97007 3.97236 4.01207 Alpha virt. eigenvalues -- 4.08864 4.16066 4.17091 4.32244 4.36499 Alpha virt. eigenvalues -- 4.52278 4.54483 4.57731 4.59328 4.69276 Alpha virt. eigenvalues -- 4.84402 5.09555 5.10735 5.11478 5.12043 Alpha virt. eigenvalues -- 5.13752 5.15528 5.18555 5.27799 5.35370 Alpha virt. eigenvalues -- 5.39743 5.50005 5.57825 5.74201 5.80214 Alpha virt. eigenvalues -- 6.04327 6.07612 6.17948 6.19714 6.19884 Alpha virt. eigenvalues -- 6.22969 6.27327 6.27372 6.31564 6.42785 Alpha virt. eigenvalues -- 6.48246 6.51085 6.54158 6.60250 6.63861 Alpha virt. eigenvalues -- 6.73773 6.79848 6.83887 6.93277 7.00209 Alpha virt. eigenvalues -- 7.11139 7.17530 7.28688 7.39331 8.19388 Alpha virt. eigenvalues -- 10.59006 12.00063 13.23148 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.179472 0.569018 0.535537 0.264492 -0.023770 2 O 0.569018 7.841692 -0.117348 -0.072624 0.004983 3 O 0.535537 -0.117348 7.929650 -0.101772 0.015401 4 O 0.264492 -0.072624 -0.101772 7.914501 0.288620 5 H -0.023770 0.004983 0.015401 0.288620 0.409610 Mulliken charges: 1 1 N 0.475250 2 O -0.225720 3 O -0.261469 4 O -0.293217 5 H 0.305155 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.475250 2 O -0.225720 3 O -0.261469 4 O 0.011939 Electronic spatial extent (au): = 207.1431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0689 Y= -2.2815 Z= 0.0000 Tot= 2.5195 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4192 YY= -19.6625 ZZ= -21.1653 XY= -2.5365 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6702 YY= 2.0865 ZZ= 0.5837 XY= -2.5365 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5072 YYY= -10.1453 ZZZ= 0.0000 XYY= 5.6093 XXY= -2.3478 XXZ= 0.0000 XZZ= 0.1898 YZZ= 0.5252 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.1633 YYYY= -96.7521 ZZZZ= -15.5821 XXXY= -0.3640 XXXZ= 0.0000 YYYX= -8.1064 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -33.6465 XXZZ= -18.3517 YYZZ= -22.2424 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0325 N-N= 1.229222963977D+02 E-N=-9.072206579351D+02 KE= 2.790863768136D+02 Symmetry A' KE= 2.656893510756D+02 Symmetry A" KE= 1.339702573799D+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 0.015907204 0.000000000 0.002145232 2 8 -0.019870111 0.000000000 -0.059375377 3 8 -0.033764034 0.000000000 0.017012622 4 8 0.040266954 0.000000000 -0.020195906 5 1 -0.002540013 0.000000000 0.060413429 ------------------------------------------------------------------- Cartesian Forces: Max 0.060413429 RMS 0.027438262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059595641 RMS 0.033935384 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 0.95864 R2 0.00000 0.96064 R3 0.00000 0.00000 0.35383 R4 0.00000 0.00000 0.00000 0.40283 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 0.03696 D2 0.00000 0.00000 0.00000 0.00000 0.00329 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00329 ITU= 0 Eigenvalues --- 0.00329 0.02727 0.16000 0.25000 0.25000 Eigenvalues --- 0.35383 0.40283 0.95864 0.96064 RFO step: Lambda=-2.65166631D-02 EMin= 3.29087364D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11881498 RMS(Int)= 0.00324128 Iteration 2 RMS(Cart)= 0.00271541 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.50D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30342 -0.05938 0.00000 -0.06028 -0.06028 2.24315 R2 2.30257 -0.03716 0.00000 -0.03764 -0.03764 2.26493 R3 2.78358 -0.05213 0.00000 -0.13706 -0.13706 2.64652 R4 1.97870 -0.05960 0.00000 -0.13880 -0.13880 1.83990 A1 2.22214 0.02058 0.00000 0.07442 0.07442 2.29656 A2 2.05653 -0.02513 0.00000 -0.09088 -0.09088 1.96565 A3 2.00451 0.00455 0.00000 0.01646 0.01646 2.02097 A4 1.84281 -0.02040 0.00000 -0.10940 -0.10940 1.73341 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059596 0.000450 NO RMS Force 0.033935 0.000300 NO Maximum Displacement 0.239916 0.001800 NO RMS Displacement 0.117763 0.001200 NO Predicted change in Energy=-1.417497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.008209 0.000000 -0.041435 2 8 0 -0.073258 0.000000 1.143804 3 8 0 0.930541 0.000000 -0.786602 4 8 0 -1.269457 0.000000 -0.650198 5 1 0 -0.993780 0.000000 -1.583987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.187023 0.000000 3 O 1.198551 2.175794 0.000000 4 O 1.400478 2.156232 2.204223 0.000000 5 H 1.830524 2.878925 2.082988 0.973632 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 0.156434 0.000000 2 8 0 -1.005005 0.788091 0.000000 3 8 0 1.150571 0.492160 0.000000 4 8 0 -0.231776 -1.224731 0.000000 5 1 0 0.689675 -1.539197 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0749303 12.4778570 6.3847090 Standard basis: CC-pVTZ (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 134 basis functions, 225 primitive gaussians, 155 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.3610736303 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= 134 RedAO= T EigKep= 2.59D-03 NBF= 90 44 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 90 44 Initial guess from the checkpoint file: "/scratch/webmo-5066/567457/Gau-24414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998389 0.000000 0.000000 -0.056747 Ang= -6.51 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -280.890733880 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0048 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 -0.018484747 0.000000000 0.008441296 2 8 0.008839103 0.000000000 -0.003416024 3 8 -0.000276342 0.000000000 0.002878273 4 8 0.019050928 0.000000000 -0.008257857 5 1 -0.009128943 0.000000000 0.000354312 ------------------------------------------------------------------- Cartesian Forces: Max 0.019050928 RMS 0.008269197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015881519 RMS 0.006823282 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= -1.33D-02 DEPred=-1.42D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.0454D-01 7.8882D-01 Trust test= 9.40D-01 RLast= 2.63D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.93157 R2 -0.01613 0.95106 R3 -0.02263 -0.01348 0.33490 R4 -0.02035 -0.01191 -0.01699 0.38911 A1 -0.01222 -0.00806 -0.01030 -0.01484 0.26473 A2 0.01778 0.01166 0.01498 0.02104 -0.01946 A3 -0.00556 -0.00360 -0.00468 -0.00620 0.00473 A4 0.02978 0.01916 0.02504 0.03264 -0.02328 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 0.27564 A3 -0.00618 0.25145 A4 0.03029 -0.00702 0.19385 D1 0.00000 0.00000 0.00000 0.03696 D2 0.00000 0.00000 0.00000 0.00000 0.00329 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00329 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.02864 0.17378 0.24984 0.27569 Eigenvalues --- 0.35097 0.40465 0.92721 0.96017 RFO step: Lambda=-1.97881315D-03 EMin= 3.29087364D-03 Quartic linear search produced a step of -0.05622. Iteration 1 RMS(Cart)= 0.02997251 RMS(Int)= 0.00101395 Iteration 2 RMS(Cart)= 0.00104747 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.48D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24315 -0.00389 0.00339 -0.01259 -0.00920 2.23395 R2 2.26493 -0.00202 0.00212 -0.00745 -0.00534 2.25960 R3 2.64652 -0.00551 0.00771 -0.03607 -0.02836 2.61816 R4 1.83990 -0.00290 0.00780 -0.02818 -0.02038 1.81952 A1 2.29656 -0.00803 -0.00418 -0.01789 -0.02208 2.27449 A2 1.96565 0.01127 0.00511 0.02735 0.03246 1.99811 A3 2.02097 -0.00324 -0.00093 -0.00945 -0.01038 2.01059 A4 1.73341 0.01588 0.00615 0.07316 0.07931 1.81273 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015882 0.000450 NO RMS Force 0.006823 0.000300 NO Maximum Displacement 0.064197 0.001800 NO RMS Displacement 0.029437 0.001200 NO Predicted change in Energy=-1.072763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.011178 0.000000 -0.034350 2 8 0 -0.062355 0.000000 1.146696 3 8 0 0.933153 0.000000 -0.767836 4 8 0 -1.246030 0.000000 -0.662574 5 1 0 -1.027752 0.000000 -1.600354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.182154 0.000000 3 O 1.195727 2.157885 0.000000 4 O 1.385469 2.162069 2.181725 0.000000 5 H 1.867027 2.911748 2.130314 0.962849 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 0.150298 0.000000 2 8 0 -0.952943 0.849860 0.000000 3 8 0 1.163180 0.427381 0.000000 4 8 0 -0.283309 -1.205896 0.000000 5 1 0 0.584577 -1.622852 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4013543 12.4047367 6.4419005 Standard basis: CC-pVTZ (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 134 basis functions, 225 primitive gaussians, 155 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.9441491266 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= 134 RedAO= T EigKep= 2.43D-03 NBF= 90 44 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 90 44 Initial guess from the checkpoint file: "/scratch/webmo-5066/567457/Gau-24414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 0.000000 0.000000 0.027289 Ang= 3.13 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -280.891602852 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0046 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 -0.006742837 0.000000000 -0.004832209 2 8 -0.000800415 0.000000000 0.004147672 3 8 0.006842168 0.000000000 -0.002980827 4 8 -0.001805007 0.000000000 0.009189639 5 1 0.002506092 0.000000000 -0.005524276 ------------------------------------------------------------------- Cartesian Forces: Max 0.009189639 RMS 0.004217947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007231862 RMS 0.003461148 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= -8.69D-04 DEPred=-1.07D-03 R= 8.10D-01 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 8.4853D-01 2.8887D-01 Trust test= 8.10D-01 RLast= 9.63D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.95856 R2 0.02551 1.00041 R3 -0.03144 -0.00446 0.30337 R4 0.01387 0.03582 -0.02047 0.43077 A1 -0.01048 0.00240 -0.02289 -0.00993 0.25975 A2 -0.00415 -0.02256 0.02301 -0.00698 -0.01921 A3 0.01463 0.02017 -0.00013 0.01691 0.00947 A4 0.00423 -0.02618 0.04278 -0.00188 -0.01991 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 0.29139 A3 -0.02218 0.26271 A4 0.04819 -0.02829 0.21210 D1 0.00000 0.00000 0.00000 0.03696 D2 0.00000 0.00000 0.00000 0.00000 0.00329 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00329 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.02821 0.17660 0.24299 0.28484 Eigenvalues --- 0.36437 0.43424 0.94805 1.01797 RFO step: Lambda=-1.47203808D-04 EMin= 3.29087364D-03 Quartic linear search produced a step of -0.15268. Iteration 1 RMS(Cart)= 0.00457109 RMS(Int)= 0.00001397 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.84D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23395 0.00418 0.00140 0.00222 0.00362 2.23757 R2 2.25960 0.00723 0.00081 0.00540 0.00621 2.26581 R3 2.61816 -0.00229 0.00433 -0.00986 -0.00553 2.61262 R4 1.81952 0.00595 0.00311 0.00913 0.01224 1.83176 A1 2.27449 -0.00093 0.00337 -0.00816 -0.00479 2.26970 A2 1.99811 -0.00231 -0.00496 -0.00018 -0.00514 1.99297 A3 2.01059 0.00324 0.00158 0.00834 0.00993 2.02051 A4 1.81273 -0.00216 -0.01211 0.00638 -0.00573 1.80700 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007232 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.009108 0.001800 NO RMS Displacement 0.004566 0.001200 NO Predicted change in Energy=-1.037505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.012596 0.000000 -0.037034 2 8 0 -0.064010 0.000000 1.145919 3 8 0 0.937940 0.000000 -0.767867 4 8 0 -1.247961 0.000000 -0.657754 5 1 0 -1.027535 0.000000 -1.601683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.184070 0.000000 3 O 1.199014 2.160204 0.000000 4 O 1.382541 2.157540 2.188672 0.000000 5 H 1.865001 2.911649 2.135027 0.969325 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 0.147288 0.000000 2 8 0 -0.961660 0.838108 0.000000 3 8 0 1.162049 0.442711 0.000000 4 8 0 -0.275707 -1.207484 0.000000 5 1 0 0.602538 -1.617698 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3233335 12.4397004 6.4331817 Standard basis: CC-pVTZ (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 134 basis functions, 225 primitive gaussians, 155 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.8161431318 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= 134 RedAO= T EigKep= 2.47D-03 NBF= 90 44 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 90 44 Initial guess from the checkpoint file: "/scratch/webmo-5066/567457/Gau-24414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000000 0.000000 -0.004961 Ang= -0.57 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -280.891716634 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0046 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 -0.002800817 0.000000000 -0.001163456 2 8 -0.000019203 0.000000000 0.001925925 3 8 0.001430874 0.000000000 -0.001438221 4 8 0.001132166 0.000000000 0.000522643 5 1 0.000256980 0.000000000 0.000153108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002800817 RMS 0.001115589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002005302 RMS 0.000987052 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.14D-04 DEPred=-1.04D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0946D-02 Trust test= 1.10D+00 RLast= 2.03D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.91026 R2 -0.05577 0.89272 R3 0.01562 0.06542 0.27028 R4 -0.03170 0.00169 0.02028 0.46021 A1 0.00196 0.00941 -0.03317 -0.02113 0.26358 A2 0.00690 -0.02126 0.01654 -0.02327 -0.01306 A3 -0.00886 0.01185 0.01663 0.04441 -0.00053 A4 0.01614 -0.00754 0.03319 0.00874 -0.02219 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 0.29885 A3 -0.03579 0.28632 A4 0.04545 -0.02326 0.20859 D1 0.00000 0.00000 0.00000 0.03696 D2 0.00000 0.00000 0.00000 0.00000 0.00329 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00329 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00329 0.02819 0.17834 0.22563 0.28888 Eigenvalues --- 0.35542 0.47814 0.85221 0.96219 RFO step: Lambda=-1.94168209D-05 EMin= 3.29087364D-03 Quartic linear search produced a step of 0.13892. Iteration 1 RMS(Cart)= 0.00303322 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.02D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23757 0.00193 0.00050 0.00196 0.00246 2.24003 R2 2.26581 0.00201 0.00086 0.00207 0.00294 2.26874 R3 2.61262 -0.00155 -0.00077 -0.00574 -0.00651 2.60612 R4 1.83176 -0.00008 0.00170 -0.00113 0.00057 1.83233 A1 2.26970 0.00016 -0.00067 0.00019 -0.00048 2.26922 A2 1.99297 0.00026 -0.00071 0.00227 0.00156 1.99453 A3 2.02051 -0.00041 0.00138 -0.00246 -0.00108 2.01943 A4 1.80700 -0.00055 -0.00080 -0.00150 -0.00229 1.80471 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.006077 0.001800 NO RMS Displacement 0.003034 0.001200 NO Predicted change in Energy=-1.125367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014727 0.000000 -0.037569 2 8 0 -0.064379 0.000000 1.146763 3 8 0 0.936264 0.000000 -0.770357 4 8 0 -1.247000 0.000000 -0.656773 5 1 0 -1.024319 0.000000 -1.600482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.185373 0.000000 3 O 1.200567 2.162553 0.000000 4 O 1.379097 2.156696 2.186216 0.000000 5 H 1.860637 2.910127 2.129082 0.969625 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 0.145936 0.000000 2 8 0 -0.958336 0.843576 0.000000 3 8 0 1.165261 0.434950 0.000000 4 8 0 -0.281434 -1.204140 0.000000 5 1 0 0.596072 -1.616639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3077730 12.4652825 6.4363789 Standard basis: CC-pVTZ (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 134 basis functions, 225 primitive gaussians, 155 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.8262863349 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= 134 RedAO= T EigKep= 2.46D-03 NBF= 90 44 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 90 44 Initial guess from the checkpoint file: "/scratch/webmo-5066/567457/Gau-24414.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002702 Ang= 0.31 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") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -280.891728718 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0047 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 -0.000418224 0.000000000 0.000067947 2 8 0.000192316 0.000000000 0.000032598 3 8 0.000307389 0.000000000 -0.000032868 4 8 0.000043825 0.000000000 -0.000340124 5 1 -0.000125306 0.000000000 0.000272446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418224 RMS 0.000186311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285655 RMS 0.000157722 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.21D-05 DEPred=-1.13D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.15D-03 DXNew= 8.4853D-01 2.4455D-02 Trust test= 1.07D+00 RLast= 8.15D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.91518 R2 -0.08302 0.83775 R3 0.01559 0.07254 0.28489 R4 -0.02470 0.00679 -0.01101 0.45461 A1 0.02911 0.03559 -0.04990 -0.01213 0.26698 A2 0.00491 -0.02896 0.03157 -0.02171 -0.01247 A3 -0.03402 -0.00664 0.01833 0.03384 -0.00452 A4 0.01001 -0.00599 0.04123 0.00701 -0.03043 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 0.29900 A3 -0.03653 0.29105 A4 0.04556 -0.01513 0.21140 D1 0.00000 0.00000 0.00000 0.03696 D2 0.00000 0.00000 0.00000 0.00000 0.00329 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D3 0.00329 ITU= 1 1 1 1 0 Eigenvalues --- 0.00329 0.02818 0.18065 0.20419 0.31430 Eigenvalues --- 0.37553 0.46502 0.79899 0.97220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.36268304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00098 -0.00098 Iteration 1 RMS(Cart)= 0.00046838 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.43D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24003 0.00003 0.00000 0.00010 0.00010 2.24013 R2 2.26874 0.00026 0.00000 0.00040 0.00040 2.26914 R3 2.60612 0.00010 -0.00001 -0.00009 -0.00010 2.60602 R4 1.83233 -0.00029 0.00000 -0.00069 -0.00069 1.83164 A1 2.26922 -0.00026 0.00000 -0.00104 -0.00104 2.26818 A2 1.99453 0.00014 0.00000 0.00045 0.00045 1.99499 A3 2.01943 0.00012 0.00000 0.00059 0.00059 2.02002 A4 1.80471 0.00009 0.00000 0.00029 0.00029 1.80499 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-3.662484D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1854 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2006 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3791 -DE/DX = 0.0001 ! ! R4 R(4,5) 0.9696 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 130.0168 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 114.2784 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 115.7048 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 103.4022 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014727 0.000000 -0.037569 2 8 0 -0.064379 0.000000 1.146763 3 8 0 0.936264 0.000000 -0.770357 4 8 0 -1.247000 0.000000 -0.656773 5 1 0 -1.024319 0.000000 -1.600482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.185373 0.000000 3 O 1.200567 2.162553 0.000000 4 O 1.379097 2.156696 2.186216 0.000000 5 H 1.860637 2.910127 2.129082 0.969625 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 0.145936 0.000000 2 8 0 -0.958336 0.843576 0.000000 3 8 0 1.165261 0.434950 0.000000 4 8 0 -0.281434 -1.204140 0.000000 5 1 0 0.596072 -1.616639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3077730 12.4652825 6.4363789 ********************************************************************** 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") (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 -- -19.73589 -19.69988 -19.69765 -15.08218 -1.45274 Alpha occ. eigenvalues -- -1.24873 -1.22619 -0.81270 -0.69927 -0.69459 Alpha occ. eigenvalues -- -0.65810 -0.57956 -0.47220 -0.44876 -0.42282 Alpha occ. eigenvalues -- -0.41814 Alpha virt. eigenvalues -- -0.02326 0.04783 0.13605 0.28030 0.35649 Alpha virt. eigenvalues -- 0.39916 0.45128 0.45628 0.47460 0.54973 Alpha virt. eigenvalues -- 0.59823 0.60872 0.61022 0.62741 0.64032 Alpha virt. eigenvalues -- 0.64511 0.72484 0.72606 0.73864 0.76849 Alpha virt. eigenvalues -- 0.92874 0.95736 1.11795 1.18585 1.22184 Alpha virt. eigenvalues -- 1.37767 1.38823 1.45542 1.53173 1.53982 Alpha virt. eigenvalues -- 1.56444 1.64386 1.67975 1.73963 1.82338 Alpha virt. eigenvalues -- 1.87772 1.87834 1.96279 2.11602 2.13430 Alpha virt. eigenvalues -- 2.19483 2.26188 2.26504 2.50183 2.58881 Alpha virt. eigenvalues -- 2.66457 2.85599 3.16675 3.17316 3.22792 Alpha virt. eigenvalues -- 3.25967 3.34550 3.54160 3.55092 3.67919 Alpha virt. eigenvalues -- 3.69017 3.69693 3.69949 3.75990 3.84573 Alpha virt. eigenvalues -- 3.87508 3.94072 3.97845 4.08047 4.13900 Alpha virt. eigenvalues -- 4.16172 4.21638 4.25700 4.44173 4.50374 Alpha virt. eigenvalues -- 4.54716 4.54882 4.55949 4.64783 4.70737 Alpha virt. eigenvalues -- 4.85985 5.10880 5.11663 5.11716 5.12362 Alpha virt. eigenvalues -- 5.15048 5.17988 5.21075 5.37105 5.41482 Alpha virt. eigenvalues -- 5.51228 5.55396 5.78091 5.89053 5.90076 Alpha virt. eigenvalues -- 6.09754 6.20885 6.24671 6.27342 6.27487 Alpha virt. eigenvalues -- 6.31584 6.35813 6.39438 6.46304 6.51385 Alpha virt. eigenvalues -- 6.54565 6.59315 6.64216 6.67470 6.80790 Alpha virt. eigenvalues -- 6.84330 6.87987 6.92323 6.99001 7.08174 Alpha virt. eigenvalues -- 7.14505 7.26190 7.38946 7.62202 8.54463 Alpha virt. eigenvalues -- 11.63009 12.63735 14.11485 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.078205 0.612406 0.569450 0.293320 -0.029765 2 O 0.612406 7.831053 -0.119356 -0.105914 0.007937 3 O 0.569450 -0.119356 7.931604 -0.120054 0.019848 4 O 0.293320 -0.105914 -0.120054 7.872243 0.301375 5 H -0.029765 0.007937 0.019848 0.301375 0.428398 Mulliken charges: 1 1 N 0.476383 2 O -0.226127 3 O -0.281493 4 O -0.240970 5 H 0.272207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.476383 2 O -0.226127 3 O -0.281493 4 O 0.031236 Electronic spatial extent (au): = 194.2520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0456 Y= -2.2304 Z= 0.0000 Tot= 2.4633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3226 YY= -20.2830 ZZ= -20.8554 XY= -2.4028 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5023 YY= 1.5373 ZZ= 0.9650 XY= -2.4028 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5183 YYY= -7.9289 ZZZ= 0.0000 XYY= 4.7796 XXY= -2.8903 XXZ= 0.0000 XZZ= 0.0691 YZZ= 0.2694 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3239 YYYY= -89.0289 ZZZZ= -15.1381 XXXY= -0.5594 XXXZ= 0.0000 YYYX= -6.2643 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.1884 XXZZ= -18.1033 YYZZ= -19.5943 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0329 N-N= 1.278262863349D+02 E-N=-9.171897840322D+02 KE= 2.795872851733D+02 Symmetry A' KE= 2.661508777434D+02 Symmetry A" KE= 1.343640742990D+01 B after Tr= 0.022961 0.000000 0.042851 Rot= 0.999999 0.000000 -0.001215 0.000000 Ang= -0.14 deg. Final structure in terms of initial Z-matrix: N O,1,B1 O,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 Variables: B1=1.18537315 B2=1.2005672 B3=1.37909711 B4=0.96962502 A1=130.01675738 A2=114.27839696 A3=103.40219839 D1=180. D2=180. 1\1\GINC-COMPUTE-0-10\FOpt\RM062X\CC-pVTZ\H1N1O3\ZDANOVSKAIA\26-May-20 16\0\\#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity\\5. Nitric Acid (HNO 3)\\0,1\N,-0.0150389783,0.,-0.0372553394\O,-0.064690651,0.,1.147077471 2\O,0.9359519907,0.,-0.7700430214\O,-1.2473114208,0.,-0.6564592306\H,- 1.0246307756,0.,-1.6001678761\\Version=EM64L-G09RevD.01\State=1-A'\HF= -280.8917287\RMSD=3.329e-09\RMSF=1.863e-04\Dipole=-0.4313345,0.,-0.867 8517\Quadrupole=-1.7585993,0.7174243,1.041175,0.,1.8672701,0.\PG=CS [S G(H1N1O3)]\\@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 5 minutes 28.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 13:02:11 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ Freq ------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=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-5066/567457/Gau-24414.chk" --------------------- 5. Nitric Acid (HNO3) --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0147274099,0.,-0.0375693343 O,0,-0.0643790826,0.,1.1467634763 O,0,0.9362635591,0.,-0.7703570163 O,0,-1.2469998524,0.,-0.6567732254 H,0,-1.0243192072,0.,-1.6004818709 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1854 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2006 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3791 calculate D2E/DX2 analytically ! ! R4 R(4,5) 0.9696 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.0168 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 114.2784 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 115.7048 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 103.4022 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014727 0.000000 -0.037569 2 8 0 -0.064379 0.000000 1.146763 3 8 0 0.936264 0.000000 -0.770357 4 8 0 -1.247000 0.000000 -0.656773 5 1 0 -1.024319 0.000000 -1.600482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 1.185373 0.000000 3 O 1.200567 2.162553 0.000000 4 O 1.379097 2.156696 2.186216 0.000000 5 H 1.860637 2.910127 2.129082 0.969625 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 0.145936 0.000000 2 8 0 -0.958336 0.843576 0.000000 3 8 0 1.165261 0.434950 0.000000 4 8 0 -0.281434 -1.204140 0.000000 5 1 0 0.596072 -1.616639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3077730 12.4652825 6.4363789 Standard basis: CC-pVTZ (5D, 7F) There are 107 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 90 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 134 basis functions, 225 primitive gaussians, 155 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.8262863349 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= 134 RedAO= T EigKep= 2.46D-03 NBF= 90 44 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 90 44 Initial guess from the checkpoint file: "/scratch/webmo-5066/567457/Gau-24414.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") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -280.891728718 A.U. after 1 cycles NFock= 1 Conv=0.73D-09 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 134 NBasis= 134 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 134 NOA= 16 NOB= 16 NVA= 118 NVB= 118 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. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 15 vectors produced by pass 0 Test12= 1.05D-14 5.56D-09 XBig12= 1.80D+01 3.49D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.05D-14 5.56D-09 XBig12= 5.51D+00 6.65D-01. 15 vectors produced by pass 2 Test12= 1.05D-14 5.56D-09 XBig12= 1.43D-01 1.16D-01. 15 vectors produced by pass 3 Test12= 1.05D-14 5.56D-09 XBig12= 5.38D-03 2.57D-02. 15 vectors produced by pass 4 Test12= 1.05D-14 5.56D-09 XBig12= 6.00D-05 1.67D-03. 15 vectors produced by pass 5 Test12= 1.05D-14 5.56D-09 XBig12= 5.24D-07 1.63D-04. 14 vectors produced by pass 6 Test12= 1.05D-14 5.56D-09 XBig12= 2.44D-09 8.06D-06. 7 vectors produced by pass 7 Test12= 1.05D-14 5.56D-09 XBig12= 8.65D-12 5.74D-07. 2 vectors produced by pass 8 Test12= 1.05D-14 5.56D-09 XBig12= 2.88D-14 3.15D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 113 with 15 vectors. Isotropic polarizability for W= 0.000000 21.01 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") (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 -- -19.73589 -19.69988 -19.69765 -15.08218 -1.45274 Alpha occ. eigenvalues -- -1.24873 -1.22619 -0.81270 -0.69927 -0.69459 Alpha occ. eigenvalues -- -0.65810 -0.57956 -0.47220 -0.44876 -0.42282 Alpha occ. eigenvalues -- -0.41814 Alpha virt. eigenvalues -- -0.02326 0.04783 0.13605 0.28030 0.35649 Alpha virt. eigenvalues -- 0.39916 0.45128 0.45628 0.47460 0.54973 Alpha virt. eigenvalues -- 0.59823 0.60872 0.61022 0.62741 0.64032 Alpha virt. eigenvalues -- 0.64511 0.72484 0.72606 0.73864 0.76849 Alpha virt. eigenvalues -- 0.92874 0.95736 1.11795 1.18585 1.22184 Alpha virt. eigenvalues -- 1.37767 1.38823 1.45542 1.53173 1.53982 Alpha virt. eigenvalues -- 1.56444 1.64386 1.67975 1.73963 1.82338 Alpha virt. eigenvalues -- 1.87772 1.87834 1.96279 2.11602 2.13430 Alpha virt. eigenvalues -- 2.19483 2.26188 2.26504 2.50183 2.58881 Alpha virt. eigenvalues -- 2.66457 2.85599 3.16675 3.17316 3.22792 Alpha virt. eigenvalues -- 3.25967 3.34550 3.54160 3.55092 3.67919 Alpha virt. eigenvalues -- 3.69017 3.69693 3.69949 3.75990 3.84573 Alpha virt. eigenvalues -- 3.87508 3.94072 3.97845 4.08047 4.13900 Alpha virt. eigenvalues -- 4.16172 4.21638 4.25700 4.44173 4.50374 Alpha virt. eigenvalues -- 4.54716 4.54882 4.55949 4.64783 4.70737 Alpha virt. eigenvalues -- 4.85985 5.10880 5.11663 5.11716 5.12362 Alpha virt. eigenvalues -- 5.15048 5.17988 5.21075 5.37105 5.41482 Alpha virt. eigenvalues -- 5.51228 5.55396 5.78091 5.89053 5.90076 Alpha virt. eigenvalues -- 6.09754 6.20885 6.24671 6.27342 6.27487 Alpha virt. eigenvalues -- 6.31584 6.35813 6.39438 6.46304 6.51385 Alpha virt. eigenvalues -- 6.54565 6.59315 6.64216 6.67470 6.80790 Alpha virt. eigenvalues -- 6.84330 6.87987 6.92323 6.99001 7.08174 Alpha virt. eigenvalues -- 7.14505 7.26190 7.38946 7.62202 8.54463 Alpha virt. eigenvalues -- 11.63009 12.63735 14.11485 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 5.078205 0.612406 0.569450 0.293320 -0.029765 2 O 0.612406 7.831053 -0.119356 -0.105914 0.007937 3 O 0.569450 -0.119356 7.931604 -0.120054 0.019848 4 O 0.293320 -0.105914 -0.120054 7.872243 0.301375 5 H -0.029765 0.007937 0.019848 0.301375 0.428398 Mulliken charges: 1 1 N 0.476383 2 O -0.226127 3 O -0.281493 4 O -0.240970 5 H 0.272207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.476383 2 O -0.226127 3 O -0.281493 4 O 0.031236 APT charges: 1 1 N 1.584893 2 O -0.640448 3 O -0.687824 4 O -0.582223 5 H 0.325601 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.584893 2 O -0.640448 3 O -0.687824 4 O -0.256621 Electronic spatial extent (au): = 194.2520 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0456 Y= -2.2304 Z= 0.0000 Tot= 2.4633 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3226 YY= -20.2830 ZZ= -20.8554 XY= -2.4028 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5023 YY= 1.5373 ZZ= 0.9650 XY= -2.4028 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5183 YYY= -7.9289 ZZZ= 0.0000 XYY= 4.7796 XXY= -2.8903 XXZ= 0.0000 XZZ= 0.0691 YZZ= 0.2694 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.3239 YYYY= -89.0289 ZZZZ= -15.1381 XXXY= -0.5594 XXXZ= 0.0000 YYYX= -6.2643 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -31.1884 XXZZ= -18.1033 YYZZ= -19.5943 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0329 N-N= 1.278262863349D+02 E-N=-9.171897843358D+02 KE= 2.795872853021D+02 Symmetry A' KE= 2.661508778277D+02 Symmetry A" KE= 1.343640747435D+01 Exact polarizability: 27.640 -2.246 24.021 0.000 0.000 11.381 Approx polarizability: 40.276 -3.662 28.846 0.000 0.000 14.089 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 --- -0.0015 -0.0013 -0.0007 14.7160 31.7665 40.5640 Low frequencies --- 506.0753 626.8124 709.7576 Diagonal vibrational polarizability: 4.7012826 10.1032467 14.0372438 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 -- 506.0710 626.8124 709.7576 Red. masses -- 1.1040 5.4956 12.9853 Frc consts -- 0.1666 1.2721 3.8541 IR Inten -- 127.5613 9.9672 0.3942 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 -0.19 0.02 0.00 -0.03 -0.09 0.00 2 8 0.00 0.00 0.03 -0.04 0.28 0.00 0.33 0.33 0.00 3 8 0.00 0.00 -0.02 -0.14 -0.27 0.00 -0.22 0.39 0.00 4 8 0.00 0.00 -0.07 0.30 -0.06 0.00 -0.09 -0.61 0.00 5 1 0.00 0.00 1.00 0.61 0.57 0.00 0.00 -0.45 0.00 4 5 6 A" A' A' Frequencies -- 830.5404 990.3187 1368.5614 Red. masses -- 14.2898 14.7505 1.3502 Frc consts -- 5.8076 8.5233 1.4899 IR Inten -- 16.2357 166.1293 91.9425 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.89 0.10 0.59 0.00 0.06 0.04 0.00 2 8 0.00 0.00 -0.29 -0.43 0.08 0.00 -0.03 0.03 0.00 3 8 0.00 0.00 -0.28 0.42 -0.11 0.00 -0.08 -0.04 0.00 4 8 0.00 0.00 -0.20 -0.08 -0.48 0.00 0.09 0.03 0.00 5 1 0.00 0.00 -0.10 0.06 -0.18 0.00 -0.38 -0.91 0.00 7 8 9 A' A' A' Frequencies -- 1427.6013 1831.7945 3766.6253 Red. masses -- 10.1762 7.1082 1.0659 Frc consts -- 12.2194 14.0529 8.9095 IR Inten -- 315.2169 475.9459 127.4473 Atom AN X Y Z X Y Z X Y Z 1 7 0.14 0.52 0.00 0.55 -0.16 0.00 0.00 0.00 0.00 2 8 0.30 -0.30 0.00 -0.23 0.14 0.00 0.00 0.00 0.00 3 8 -0.39 -0.15 0.00 -0.20 -0.03 0.00 0.00 0.00 0.00 4 8 -0.05 -0.04 0.00 -0.08 -0.01 0.00 0.06 -0.03 0.00 5 1 0.21 0.55 0.00 0.28 0.68 0.00 -0.90 0.44 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 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 62.99564 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 135.61557 144.78141 280.39698 X -0.14158 0.98993 0.00000 Y 0.98993 0.14158 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.63867 0.59824 0.30890 Rotational constants (GHZ): 13.30777 12.46528 6.43638 Zero-point vibrational energy 72123.4 (Joules/Mol) 17.23789 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 728.12 901.84 1021.18 1194.96 1424.85 (Kelvin) 1969.05 2054.00 2635.54 5419.33 Zero-point correction= 0.027470 (Hartree/Particle) Thermal correction to Energy= 0.030902 Thermal correction to Enthalpy= 0.031846 Thermal correction to Gibbs Free Energy= 0.001803 Sum of electronic and zero-point Energies= -280.864258 Sum of electronic and thermal Energies= -280.860827 Sum of electronic and thermal Enthalpies= -280.859883 Sum of electronic and thermal Free Energies= -280.889925 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 19.391 10.211 63.230 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.341 Rotational 0.889 2.981 23.225 Vibrational 17.614 4.249 1.664 Vibration 1 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.148064D+00 -0.829550 -1.910110 Total V=0 0.639586D+12 11.805899 27.184087 Vib (Bot) 0.283651D-12 -12.547215 -28.891031 Vib (Bot) 1 0.323009D+00 -0.490785 -1.130075 Vib (V=0) 0.122528D+01 0.088234 0.203166 Vib (V=0) 1 0.109526D+01 0.039517 0.090992 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.196526D+08 7.293421 16.793722 Rotational 0.265610D+05 4.424244 10.187199 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000418141 0.000000000 0.000067866 2 8 0.000192298 0.000000000 0.000032637 3 8 0.000307349 0.000000000 -0.000032834 4 8 0.000043798 0.000000000 -0.000340116 5 1 -0.000125304 0.000000000 0.000272447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418141 RMS 0.000186290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000285654 RMS 0.000157713 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 0.82248 R2 0.11047 0.75027 R3 0.07895 0.08238 0.31587 R4 -0.00514 -0.00786 0.00450 0.51005 A1 0.03030 0.02134 -0.06359 0.00500 0.23943 A2 0.03155 -0.06428 0.03900 0.00782 -0.11462 A3 -0.06185 0.04294 0.02458 -0.01282 -0.12481 A4 0.01328 0.01250 0.04770 0.01804 -0.01040 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 0.24045 A3 -0.12583 0.25064 A4 0.03892 -0.02852 0.22286 D1 0.00000 0.00000 0.00000 0.06125 D2 0.00000 0.00000 0.00000 -0.02752 0.01927 D3 0.00000 0.00000 0.00000 0.02394 -0.00385 D3 D3 0.01626 ITU= 0 Eigenvalues --- 0.01380 0.08299 0.18937 0.24165 0.35551 Eigenvalues --- 0.42431 0.51292 0.70194 0.92635 Angle between quadratic step and forces= 22.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035939 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24003 0.00003 0.00000 0.00001 0.00001 2.24004 R2 2.26874 0.00026 0.00000 0.00038 0.00038 2.26913 R3 2.60612 0.00010 0.00000 -0.00007 -0.00007 2.60604 R4 1.83233 -0.00029 0.00000 -0.00056 -0.00056 1.83177 A1 2.26922 -0.00026 0.00000 -0.00076 -0.00076 2.26846 A2 1.99453 0.00014 0.00000 0.00045 0.00045 1.99499 A3 2.01943 0.00012 0.00000 0.00031 0.00031 2.01974 A4 1.80471 0.00009 0.00000 0.00038 0.00038 1.80509 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-2.950178D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1854 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2006 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3791 -DE/DX = 0.0001 ! ! R4 R(4,5) 0.9696 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 130.0168 -DE/DX = -0.0003 ! ! A2 A(2,1,4) 114.2784 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 115.7048 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 103.4022 -DE/DX = 0.0001 ! ! D1 D(2,1,3,4) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RM062X\CC-pVTZ\H1N1O3\ZDANOVSKAIA\26-May-20 16\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/CC-pVTZ F req\\5. Nitric Acid (HNO3)\\0,1\N,-0.0147274099,0.,-0.0375693343\O,-0. 0643790826,0.,1.1467634763\O,0.9362635591,0.,-0.7703570163\O,-1.246999 8524,0.,-0.6567732254\H,-1.0243192072,0.,-1.6004818709\\Version=EM64L- G09RevD.01\State=1-A'\HF=-280.8917287\RMSD=7.321e-10\RMSF=1.863e-04\Ze roPoint=0.0274703\Thermal=0.0309017\Dipole=-0.4313342,0.,-0.8678519\Di poleDeriv=2.0809543,0.,-0.0118033,0.,0.3778219,0.,-0.0571825,0.,2.2959 023,-0.4590463,0.,-0.0195552,0.,-0.2090373,0.,0.1177812,0.,-1.2532599, -0.9897154,0.,0.3908154,0.,-0.2417739,0.,0.3275883,0.,-0.8319812,-0.87 22209,0.,-0.431965,0.,-0.291933,0.,-0.4767413,0.,-0.5825145,0.2400283, 0.,0.0725081,0.,0.3649224,0.,0.0885543,0.,0.3718533\Polar=23.2325287,0 .,11.3805571,-1.2538335,0.,28.4283261\PG=CS [SG(H1N1O3)]\NImag=0\\0.72 321015,0.,0.28242739,-0.20303826,0.,1.12525228,-0.14430242,0.,0.025012 32,0.14288497,0.,-0.10492596,0.,0.,0.04130715,0.01717662,0.,-0.6496591 7,-0.02812960,0.,0.82140294,-0.43193221,0.,0.20464402,0.00902078,0.,0. 06327876,0.53373984,0.,-0.10165985,0.,0.,0.03623232,0.,0.,0.03788139,0 .20535772,0.,-0.30159187,0.08234442,0.,-0.09605520,-0.29055712,0.,0.36 023754,-0.16649503,0.,0.03257825,0.00369004,0.,-0.04381286,-0.10597399 ,0.,-0.00424280,0.35777676,0.,-0.07291615,0.,0.,0.02201931,0.,0.,0.029 72059,0.,0.,0.03033910,-0.01705352,0.,-0.13770875,-0.07522725,0.,-0.07 874335,0.01274596,0.,0.03425614,-0.07142611,0.,0.64320150,0.01951952,0 .,-0.05919633,-0.01129337,0.,-0.00851291,-0.00485442,0.,0.00709778,-0. 08899778,0.,0.15096091,0.08562605,0.,-0.00292543,0.,0.,0.00536718,0.,0 .,-0.00217444,0.,0.,-0.00916285,0.,0.,0.00889553,-0.00244256,0.,-0.036 29249,-0.00399989,0.,0.00305477,0.00988839,0.,0.00315338,0.08690352,0. ,-0.46100554,-0.09034945,0.,0.49108989\\0.00041814,0.,-0.00006787,-0.0 0019230,0.,-0.00003264,-0.00030735,0.,0.00003283,-0.00004380,0.,0.0003 4012,0.00012530,0.,-0.00027245\\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 3 minutes 49.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 26 13:03:09 2016.