Entering Gaussian System, Link 0=g03 Initial command: /usr/local/g03/l1.exe /work/gaussian/Gau-13754.inp -scrdir=/work/gaussian/ Entering Link 1 = /usr/local/g03/l1.exe PID= 13755. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 3-Dec-2010 ****************************************** %NProc=1 Will use up to 1 processors via shared memory. %Mem=40MW %Chk=hcn_hnc_ts.chk ----------------------------------------------------------------- # MP2/aug-cc-pVTZ Freq=NoRaman Geom=Check Guess=Check MaxDisk=1GW ----------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=16,6=1,7=10,11=9,16=1,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------------------ Hydrogen isocyanide: geometry optimization ------------------------------------------ Redundant internal coordinates taken from checkpoint file: hcn_hnc_ts.chk Charge = 0 Multiplicity = 1 N,0,-0.0912275104,0.,-0.0429068695 C,0,0.1228235467,0.,1.1249122442 H,0,1.1737429746,0.,0.6049831967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1873 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4212 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.1725 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 -0.091228 0.000000 -0.042907 2 6 0 0.122824 0.000000 1.124912 3 1 0 1.173743 0.000000 0.604983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 C 1.187274 0.000000 3 H 1.421236 1.172501 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 Full point group CS 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 0.080531 -0.570641 0.000000 2 6 0 0.080531 0.616633 0.000000 3 1 0 -1.046905 0.294691 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 414.8679697 54.8009683 48.4067917 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 76 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 115 basis functions, 173 primitive gaussians, 135 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0340192291 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 115 RedAO= T NBF= 76 39 NBsUse= 115 1.00D-06 NBFU= 76 39 Initial guess read from the checkpoint file: hcn_hnc_ts.chk Initial guess orbital symmetries: Occupied (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') 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(RHF) = -92.8328828727 A.U. after 1 cycles Convg = 0.1201D-08 -V/T = 2.0017 S**2 = 0.0000 ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 3 115 NBasis= 115 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 113 NOA= 5 NOB= 5 NVA= 108 NVB= 108 **** Warning!!: The largest alpha MO coefficient is 0.23277681D+02 Disk-based method using ON**2 memory for 5 occupieds at a time. Permanent disk used for amplitudes= 692874 words. Estimated scratch disk usage= 22861515 words. Actual scratch disk usage= 22120651 words. JobTyp=1 Pass 1: I= 3 to 7 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1530765115D-01 E2= -0.4217410405D-01 alpha-beta T2 = 0.8878758432D-01 E2= -0.2592515295D+00 beta-beta T2 = 0.1530765115D-01 E2= -0.4217410405D-01 ANorm= 0.1058018377D+01 E2 = -0.3435997376D+00 EUMP2 = -0.93176482610348D+02 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. FoFDir/FoFCou used for L=0 through L=3. DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 12 IRICut= 12 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 9 vectors were produced by pass 6. 5 vectors were produced by pass 7. 2 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 1.21D-15 Conv= 1.00D-12. Inverted reduced A of dimension 70 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 41943040. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1143072 WUsed= 3477935 WInt= 114352 WEnd= 21776896 Dk804= 8817984. Dk1111= 0. Dk1112= 27025488. MaxDsk= 1073741824 LAFull= 1143072 DskLim= 1073741824. NUsed= 99140859. 78473709. 53894259. 52320834. 42803739. 36459009. In DefCFB: NBatch= 1, ICI= 7, ICA=108, LFMax= 22 Large arrays: LIAPS= 46947600, LIARS= 39293100 words. Direct transformation and sort for antisymmetrization. JobTyp= 0 Pass 1: I= 1 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1530765115D-01 E2= -0.4217410405D-01 alpha-beta T2 = 0.8878758432D-01 E2= -0.2592515295D+00 beta-beta T2 = 0.1530765115D-01 E2= -0.4217410405D-01 ANorm= 0.1496263938D+01 E2= -0.3435997376D+00 EUMP2= -0.93176482610348D+02 DoAtom=TTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.52D-16 Conv= 1.00D-12. Inverted reduced A of dimension 13 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes doing MaxLOS=3. FoFDir/FoFCou used for L=0 through L=3. Would need an additional 44278681 words for in-memory AO integral storage. DD1Dir will call FoFDir 1 times, MxPair= 56 NAB= 28 NAA= 0 NBB= 0 NumPrc= 1. Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 56 IRICut= 56 DoRegI=T DoRafI=T ISym2E=-1 JSym2E=1. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.65761 -11.29657 -1.30623 -0.71188 -0.62510 Alpha occ. eigenvalues -- -0.53387 -0.49770 Alpha virt. eigenvalues -- 0.03017 0.07056 0.07322 0.07912 0.10199 Alpha virt. eigenvalues -- 0.13300 0.13918 0.14546 0.16297 0.19013 Alpha virt. eigenvalues -- 0.21464 0.25561 0.26038 0.34768 0.35182 Alpha virt. eigenvalues -- 0.35790 0.37163 0.38397 0.40490 0.41032 Alpha virt. eigenvalues -- 0.49659 0.49995 0.53011 0.53775 0.55552 Alpha virt. eigenvalues -- 0.62390 0.65793 0.66445 0.72022 0.84424 Alpha virt. eigenvalues -- 0.85630 0.91039 0.92852 0.95525 0.97113 Alpha virt. eigenvalues -- 1.01157 1.06769 1.07117 1.08384 1.10801 Alpha virt. eigenvalues -- 1.16477 1.19946 1.25692 1.26139 1.27609 Alpha virt. eigenvalues -- 1.27753 1.33217 1.39251 1.45289 1.47423 Alpha virt. eigenvalues -- 1.58327 1.63844 1.66478 1.71488 1.72655 Alpha virt. eigenvalues -- 1.82373 1.84479 1.86025 1.90578 1.91904 Alpha virt. eigenvalues -- 1.94061 2.10132 2.17487 2.19217 2.28979 Alpha virt. eigenvalues -- 2.52871 2.65225 2.89453 3.01834 3.20409 Alpha virt. eigenvalues -- 3.24131 3.29837 3.45142 3.50444 3.54150 Alpha virt. eigenvalues -- 3.54461 3.57670 3.62443 3.65720 3.66654 Alpha virt. eigenvalues -- 3.73498 3.77077 4.05436 4.06707 4.15964 Alpha virt. eigenvalues -- 4.41416 4.45097 4.53937 4.65374 4.73472 Alpha virt. eigenvalues -- 4.86046 4.90686 5.04882 5.08710 5.16933 Alpha virt. eigenvalues -- 5.19494 5.31924 5.39374 5.54841 5.68723 Alpha virt. eigenvalues -- 5.73589 5.94642 6.00505 6.08540 6.28108 Alpha virt. eigenvalues -- 6.31554 13.39534 16.36708 Condensed to atoms (all electrons): 1 2 3 1 N 6.563026 0.520584 0.076462 2 C 0.520584 5.751166 0.124833 3 H 0.076462 0.124833 0.242051 Mulliken atomic charges: 1 1 N -0.160072 2 C -0.396582 3 H 0.556655 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.160072 2 C 0.160072 3 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.127460 2 C -0.245574 3 H 0.373034 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.127460 2 C 0.127460 3 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 48.1634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3180 Y= 0.0972 Z= 0.0000 Tot= 1.3216 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8857 YY= -14.5213 ZZ= -12.3814 XY= -0.5525 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3771 YY= -2.2586 ZZ= -0.1186 XY= -0.5525 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.7722 YYY= -3.5773 ZZZ= 0.0000 XYY= -0.3488 XXY= -0.6436 XXZ= 0.0000 XZZ= -0.2656 YZZ= -0.4897 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3515 YYYY= -45.0509 ZZZZ= -13.1206 XXXY= -0.5038 XXXZ= 0.0000 YYYX= 0.1879 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.4115 XXZZ= -4.9086 YYZZ= -9.0039 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0960 N-N= 2.403401922912D+01 E-N=-2.651518261178D+02 KE= 9.267593036971D+01 Symmetry A' KE= 8.984468012947D+01 Symmetry A" KE= 2.831250240242D+00 Exact polarizability: 17.184 0.178 21.527 0.000 0.000 15.002 Approx polarizability: 16.033 -0.226 20.555 0.000 0.000 13.147 Full mass-weighted force constant matrix: Low frequencies ----1279.9870 -5.0874 -0.0008 -0.0007 0.0012 8.8677 Low frequencies --- 28.5534 2074.2203 2711.5781 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.7696184 3.3631268 0.0000000 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 -- -1279.9869 2074.2203 2711.5781 Red. masses -- 1.1725 11.4742 1.0616 Frc consts -- 1.1318 29.0859 4.5990 IR Inten -- 204.1446 4.4299 205.4151 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.02 0.00 -0.02 0.62 0.00 0.01 0.00 0.00 2 6 -0.07 -0.06 0.00 0.03 -0.70 0.00 0.07 0.01 0.00 3 1 -0.14 0.98 0.00 0.00 -0.34 0.00 -0.99 -0.09 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 27.01090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 4.35016 32.93265 37.28281 X -0.04342 0.99906 0.00000 Y 0.99906 0.04342 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 19.91050 2.63003 2.32316 Rotational constants (GHZ): 414.86797 54.80097 48.40679 1 imaginary frequencies ignored. Zero-point vibrational energy 28625.4 (Joules/Mol) 6.84164 (Kcal/Mol) Vibrational temperatures: 2984.34 3901.35 (Kelvin) Zero-point correction= 0.010903 (Hartree/Particle) Thermal correction to Energy= 0.013736 Thermal correction to Enthalpy= 0.014680 Thermal correction to Gibbs Free Energy= -0.010097 Sum of electronic and zero-point Energies= -93.165580 Sum of electronic and thermal Energies= -93.162747 Sum of electronic and thermal Enthalpies= -93.161803 Sum of electronic and thermal Free Energies= -93.186580 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.619 5.971 52.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.889 2.981 16.331 Vibrational 6.842 0.010 0.001 Q Log10(Q) Ln(Q) Total Bot 0.441060D+05 4.644498 10.694352 Total V=0 0.456510D+10 9.659451 22.241707 Vib (Bot) 0.966201D-05 -5.014932 -11.547308 Vib (V=0) 0.100005D+01 0.000020 0.000047 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.827307D+03 2.917667 6.718176 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003893 0.000000000 -0.000014032 2 6 0.000061106 0.000000000 -0.000015695 3 1 -0.000057213 0.000000000 0.000029727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061106 RMS 0.000030458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065434 RMS 0.000038589 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 R1 1.01487 R2 0.07498 -0.06415 R3 -0.09932 0.10633 0.15115 Eigenvalues --- -0.11804 0.19015 1.02976 Eigenvalue 1 out of range, new value = 0.118045 Eigenvector: 1 R1 -0.09515 R2 0.91336 R3 -0.39587 Angle between quadratic step and forces= 18.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017116 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24362 0.00001 0.00000 -0.00002 -0.00002 2.24360 R2 2.68575 0.00000 0.00000 0.00008 0.00008 2.68583 R3 2.21571 -0.00007 0.00000 -0.00037 -0.00037 2.21534 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-1.771194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1873 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4212 -DE/DX = 0.0 ! ! R3 R(2,3) 1.1725 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-KALEV\Freq\RMP2-FC\Aug-CC-pVTZ\C1H1N1\KALJU\03-Dec-2010\0\\# MP2/aug-cc-pVTZ Freq=NoRaman Geom=Check Guess=Check MaxDisk=1GW\\Hydro gen isocyanide: geometry optimization\\0,1\N,-0.0912275104,0.,-0.04290 68695\C,0.1228235467,0.,1.1249122442\H,1.1737429746,0.,0.6049831967\\V ersion=EM64L-G03RevE.01\State=1-A'\HF=-92.8328829\MP2=-93.1764826\RMSD =1.201e-09\RMSF=3.046e-05\ZeroPoint=0.0109029\Thermal=0.0137359\Dipole =0.4970219,0.,-0.014606\DipoleDeriv=-0.1326012,0.,-0.2367169,0.,-0.096 0913,0.,0.1629964,0.,-0.1536871,-0.3259683,0.,0.1312454,0.,-0.134606,0 .,-0.12403,0.,-0.2761469,0.4585695,0.,0.1054715,0.,0.2306972,0.,-0.038 9664,0.,0.4298339\Polar=17.2618623,0.,15.0024552,0.6035844,0.,21.44938 99\PG=CS [SG(C1H1N1)]\NImag=1\\0.00622561,0.,-0.00000661,0.22574634,0. ,1.03578765,0.02376158,0.,-0.23025091,0.18651523,0.,0.00000609,0.,0.,0 .00002307,-0.27963709,0.,-0.99367280,0.19952944,0.,0.92498427,-0.02998 719,0.,0.00450457,-0.21027680,0.,0.08010765,0.24026399,0.,0.00000052,0 .,0.,-0.00002916,0.,0.,0.00002865,0.05389075,0.,-0.04211484,0.03072147 ,0.,0.06868854,-0.08461222,0.,-0.02657369\\0.00000389,0.,0.00001403,-0 .00006111,0.,0.00001570,0.00005721,0.,-0.00002973\\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 9 minutes 20.8 seconds. File lengths (MBytes): RWF= 703 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 3 15:44:51 2010.