Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/30604/Gau-4852.inp" -scrdir="/scratch/webmo-13362/30604/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4853. 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 12-Oct-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- CHN hydrogen cyanide -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 1 B2 2 A1 Variables: B1 1.1856 B2 1.09 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1856 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.185600 3 1 0 0.000000 0.000000 -1.090000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.185600 0.000000 3 H 1.090000 2.275600 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.514943 2 7 0 0.000000 0.000000 0.670657 3 1 0 0.000000 0.000000 -1.604943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.1775212 42.1775212 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.2868664932 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 32 RedAO= T EigKep= 6.66D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1024120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -93.4205908440 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36789 -10.25513 -0.90930 -0.60594 -0.38279 Alpha occ. eigenvalues -- -0.35297 -0.35297 Alpha virt. eigenvalues -- 0.01045 0.01045 0.07100 0.28101 0.52166 Alpha virt. eigenvalues -- 0.52166 0.63799 0.67928 0.76758 0.76758 Alpha virt. eigenvalues -- 0.79574 1.04083 1.42206 1.50934 1.50934 Alpha virt. eigenvalues -- 1.51491 1.51491 1.93327 1.93327 2.52236 Alpha virt. eigenvalues -- 2.52236 2.54023 2.91303 3.81068 4.06793 Condensed to atoms (all electrons): 1 2 3 1 C 4.761115 0.804196 0.331299 2 N 0.804196 6.585110 -0.031898 3 H 0.331299 -0.031898 0.446581 Mulliken charges: 1 1 C 0.103390 2 N -0.357408 3 H 0.254018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.357408 2 N -0.357408 Electronic spatial extent (au): = 50.2681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9272 Tot= 2.9272 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5100 YY= -11.5100 ZZ= -9.4555 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6848 YY= -0.6848 ZZ= 1.3697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.1176 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1106 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1106 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.5032 YYYY= -10.5032 ZZZZ= -35.8915 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5011 XXZZ= -8.9701 YYZZ= -8.9701 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.328686649321D+01 E-N=-2.640183322304D+02 KE= 9.236746492261D+01 Symmetry A1 KE= 8.675891283289D+01 Symmetry A2 KE= 8.255043796216D-51 Symmetry B1 KE= 2.804276044860D+00 Symmetry B2 KE= 2.804276044860D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.050021143 2 7 0.000000000 0.000000000 -0.063633943 3 1 0.000000000 0.000000000 0.013612800 ------------------------------------------------------------------- Cartesian Forces: Max 0.063633943 RMS 0.027359138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063633943 RMS 0.032536852 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 1.12405 R2 0.00000 0.34813 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.34813 1.12405 RFO step: Lambda=-4.11534734D-03 EMin= 2.34830060D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03380057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24046 -0.06363 0.00000 -0.05640 -0.05640 2.18405 R2 2.05980 -0.01361 0.00000 -0.03865 -0.03865 2.02116 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.063634 0.000450 NO RMS Force 0.032537 0.000300 NO Maximum Displacement 0.050485 0.001800 NO RMS Displacement 0.033801 0.001200 NO Predicted change in Energy=-2.067293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.003132 2 7 0 0.000000 0.000000 1.158884 3 1 0 0.000000 0.000000 -1.066417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.155752 0.000000 3 H 1.069549 2.225301 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.501480 2 7 0 0.000000 0.000000 0.654272 3 1 0 0.000000 0.000000 -1.571029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.2950860 44.2950860 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8634909882 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 32 RedAO= T EigKep= 5.97D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/30604/Gau-4853.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1024120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -93.4226125063 A.U. after 11 cycles NFock= 11 Conv=0.68D-09 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.002543858 2 7 0.000000000 0.000000000 0.003214533 3 1 0.000000000 0.000000000 -0.000670674 ------------------------------------------------------------------- Cartesian Forces: Max 0.003214533 RMS 0.001384607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003214533 RMS 0.001641876 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.02D-03 DEPred=-2.07D-03 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 5.0454D-01 2.0512D-01 Trust test= 9.78D-01 RLast= 6.84D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.17649 R2 0.01265 0.35114 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00235 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.35094 1.17668 RFO step: Lambda=-3.28213786D-08 EMin= 2.34830060D-03 Quartic linear search produced a step of -0.04394. Iteration 1 RMS(Cart)= 0.00141591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.73D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18405 0.00321 0.00248 0.00006 0.00254 2.18659 R2 2.02116 0.00067 0.00170 -0.00029 0.00141 2.02257 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.002164 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-4.921305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.002933 2 7 0 0.000000 0.000000 1.160029 3 1 0 0.000000 0.000000 -1.067363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.157096 0.000000 3 H 1.070296 2.227392 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502098 2 7 0 0.000000 0.000000 0.654998 3 1 0 0.000000 0.000000 -1.572395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1985528 44.1985528 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8375191816 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 32 RedAO= T EigKep= 6.00D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/30604/Gau-4853.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1024120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4226170283 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000213957 2 7 0.000000000 0.000000000 -0.000090202 3 1 0.000000000 0.000000000 -0.000123755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213957 RMS 0.000087705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000123755 RMS 0.000076570 Search for a local minimum. Step number 3 out of a maximum of 20 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 DE= -4.52D-06 DEPred=-4.92D-06 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-03 DXNew= 5.0454D-01 8.7173D-03 Trust test= 9.19D-01 RLast= 2.91D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.28975 R2 0.02049 0.35057 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00235 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00235 0.35012 1.29020 RFO step: Lambda=-5.07124277D-08 EMin= 2.34830060D-03 Quartic linear search produced a step of -0.00596. Iteration 1 RMS(Cart)= 0.00013315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.26D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18659 -0.00009 -0.00002 -0.00006 -0.00008 2.18652 R2 2.02257 0.00012 -0.00001 0.00037 0.00036 2.02292 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-2.552745D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1571 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0703 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.002933 2 7 0 0.000000 0.000000 1.160029 3 1 0 0.000000 0.000000 -1.067363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.157096 0.000000 3 H 1.070296 2.227392 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502098 2 7 0 0.000000 0.000000 0.654998 3 1 0 0.000000 0.000000 -1.572395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1985528 44.1985528 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36054 -10.24681 -0.91976 -0.60880 -0.38048 Alpha occ. eigenvalues -- -0.35915 -0.35915 Alpha virt. eigenvalues -- 0.02045 0.02045 0.08103 0.27768 0.51961 Alpha virt. eigenvalues -- 0.51961 0.63617 0.68979 0.77119 0.77119 Alpha virt. eigenvalues -- 0.81038 1.09228 1.43881 1.50628 1.50628 Alpha virt. eigenvalues -- 1.52876 1.52876 1.94929 1.94929 2.55162 Alpha virt. eigenvalues -- 2.55162 2.59941 2.97311 3.84771 4.09218 Condensed to atoms (all electrons): 1 2 3 1 C 4.714942 0.840461 0.335962 2 N 0.840461 6.553546 -0.035873 3 H 0.335962 -0.035873 0.450410 Mulliken charges: 1 1 C 0.108634 2 N -0.358135 3 H 0.249501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358135 2 N -0.358135 Electronic spatial extent (au): = 48.9963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9045 Tot= 2.9045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3955 YY= -11.3955 ZZ= -9.5449 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6168 YY= -0.6168 ZZ= 1.2337 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8620 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1445 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1445 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3085 YYYY= -10.3085 ZZZZ= -35.0149 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4362 XXZZ= -8.6437 YYZZ= -8.6437 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383751918159D+01 E-N=-2.652486183191D+02 KE= 9.252813596031D+01 Symmetry A1 KE= 8.688185608433D+01 Symmetry A2 KE=-5.872086422874D-51 Symmetry B1 KE= 2.823139937990D+00 Symmetry B2 KE= 2.823139937990D+00 B after Tr= 0.000000 0.000000 0.018729 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,1,B2,2,A1 Variables: B1=1.15709587 B2=1.0702963 A1=180. 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C1H1N1\BESSELMAN\12-Oct-201 6\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CHN hydrogen cyanid e\\0,1\C,0.,0.,0.0029334766\N,0.,0.,1.1600293503\H,0.,0.,-1.067362827\ \Version=EM64L-G09RevD.01\State=1-SG\HF=-93.422617\RMSD=2.119e-09\RMSF =8.770e-05\Dipole=0.,0.,-1.1427313\Quadrupole=-0.4586122,-0.4586122,0. 9172244,0.,0.,0.\PG=C*V [C*(H1C1N1)]\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 12 19:55:28 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/30604/Gau-4853.chk" -------------------- CHN hydrogen cyanide -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.0029334766 N,0,0.,0.,1.1600293503 H,0,0.,0.,-1.067362827 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1571 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0703 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.002933 2 7 0 0.000000 0.000000 1.160029 3 1 0 0.000000 0.000000 -1.067363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.157096 0.000000 3 H 1.070296 2.227392 0.000000 Stoichiometry CHN Framework group C*V[C*(HCN)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.502098 2 7 0 0.000000 0.000000 0.654998 3 1 0 0.000000 0.000000 -1.572395 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.1985528 44.1985528 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.8375191816 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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= 32 RedAO= T EigKep= 6.00D-03 NBF= 18 2 6 6 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/30604/Gau-4853.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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1024120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -93.4226170283 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 32 NOA= 7 NOB= 7 NVA= 25 NVB= 25 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. 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=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1001383. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 1.46D-15 8.33D-09 XBig12= 2.27D+01 3.08D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.46D-15 8.33D-09 XBig12= 1.12D+01 1.38D+00. 9 vectors produced by pass 2 Test12= 1.46D-15 8.33D-09 XBig12= 1.54D-01 2.01D-01. 9 vectors produced by pass 3 Test12= 1.46D-15 8.33D-09 XBig12= 7.96D-05 3.89D-03. 9 vectors produced by pass 4 Test12= 1.46D-15 8.33D-09 XBig12= 3.68D-08 7.63D-05. 5 vectors produced by pass 5 Test12= 1.46D-15 8.33D-09 XBig12= 1.33D-11 1.48D-06. 1 vectors produced by pass 6 Test12= 1.46D-15 8.33D-09 XBig12= 5.79D-15 3.11D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 51 with 9 vectors. Isotropic polarizability for W= 0.000000 11.77 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 (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.36054 -10.24681 -0.91976 -0.60880 -0.38048 Alpha occ. eigenvalues -- -0.35915 -0.35915 Alpha virt. eigenvalues -- 0.02045 0.02045 0.08103 0.27768 0.51961 Alpha virt. eigenvalues -- 0.51961 0.63617 0.68979 0.77119 0.77119 Alpha virt. eigenvalues -- 0.81038 1.09228 1.43881 1.50628 1.50628 Alpha virt. eigenvalues -- 1.52876 1.52876 1.94929 1.94929 2.55162 Alpha virt. eigenvalues -- 2.55162 2.59941 2.97311 3.84771 4.09218 Condensed to atoms (all electrons): 1 2 3 1 C 4.714942 0.840461 0.335962 2 N 0.840461 6.553546 -0.035873 3 H 0.335962 -0.035873 0.450410 Mulliken charges: 1 1 C 0.108634 2 N -0.358135 3 H 0.249501 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.358135 2 N -0.358135 APT charges: 1 1 C -0.044839 2 N -0.198383 3 H 0.243221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.198383 2 N -0.198383 Electronic spatial extent (au): = 48.9963 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9045 Tot= 2.9045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3955 YY= -11.3955 ZZ= -9.5449 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6168 YY= -0.6168 ZZ= 1.2337 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.8620 XYY= 0.0000 XXY= 0.0000 XXZ= -0.1445 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1445 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3085 YYYY= -10.3085 ZZZZ= -35.0149 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4362 XXZZ= -8.6437 YYZZ= -8.6437 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.383751918159D+01 E-N=-2.652486183073D+02 KE= 9.252813595984D+01 Symmetry A1 KE= 8.688185609026D+01 Symmetry A2 KE= 7.886319904152D-51 Symmetry B1 KE= 2.823139934790D+00 Symmetry B2 KE= 2.823139934790D+00 Exact polarizability: 7.722 0.000 7.722 0.000 0.000 19.872 Approx polarizability: 10.023 0.000 10.023 0.000 0.000 38.632 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 --- -7.0050 -7.0050 0.0012 0.0012 0.0012 765.4880 Low frequencies --- 765.4880 2213.3779 3482.7101 Diagonal vibrational polarizability: 1.6305871 1.6305871 0.1272258 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 PI PI SG Frequencies -- 765.4876 765.4876 2213.3779 Red. masses -- 1.3425 1.3425 5.1243 Frc consts -- 0.4635 0.4635 14.7908 IR Inten -- 35.5048 35.5048 1.9578 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.04 0.00 0.04 0.16 0.00 0.00 0.00 0.41 2 7 -0.06 0.01 0.00 -0.01 -0.06 0.00 0.00 0.00 -0.41 3 1 -0.96 0.22 0.00 -0.22 -0.96 0.00 0.00 0.00 0.81 4 SG Frequencies -- 3482.7101 Red. masses -- 1.1894 Frc consts -- 8.4998 IR Inten -- 52.4953 Atom AN X Y Z 1 6 0.00 0.00 0.12 2 7 0.00 0.00 -0.03 3 1 0.00 0.00 -0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 -- 0.00000 40.83259 40.83259 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.12119 Rotational constant (GHZ): 44.198553 Zero-point vibrational energy 43227.4 (Joules/Mol) 10.33161 (Kcal/Mol) Vibrational temperatures: 1101.36 1101.36 3184.55 5010.84 (Kelvin) Zero-point correction= 0.016464 (Hartree/Particle) Thermal correction to Energy= 0.019003 Thermal correction to Enthalpy= 0.019947 Thermal correction to Gibbs Free Energy= -0.002910 Sum of electronic and zero-point Energies= -93.406153 Sum of electronic and thermal Energies= -93.403614 Sum of electronic and thermal Enthalpies= -93.402670 Sum of electronic and thermal Free Energies= -93.425527 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.925 6.392 48.107 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.815 Vibrational 10.443 1.424 0.475 Q Log10(Q) Ln(Q) Total Bot 0.217969D+02 1.338395 3.081769 Total V=0 0.815653D+09 8.911505 20.519500 Vib (Bot) 0.281046D-07 -7.551223 -17.387334 Vib (V=0) 0.105169D+01 0.021887 0.050397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.140558D+03 2.147855 4.945618 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000213960 2 7 0.000000000 0.000000000 -0.000090201 3 1 0.000000000 0.000000000 -0.000123759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213960 RMS 0.000087706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000123759 RMS 0.000076571 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 A1 A2 R1 1.30262 R2 -0.01287 0.40973 A1 0.00000 0.00000 0.06678 A2 0.00000 0.00000 0.00000 0.06678 ITU= 0 Eigenvalues --- 0.06678 0.06678 0.40954 1.30281 Angle between quadratic step and forces= 23.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.26D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18659 -0.00009 0.00000 -0.00007 -0.00007 2.18653 R2 2.02257 0.00012 0.00000 0.00030 0.00030 2.02287 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000111 0.001200 YES Predicted change in Energy=-2.155130D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1571 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0703 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\C1H1N1\BESSELMAN\12-Oct-201 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\CHN hydrogen cyanide\\0,1\C,0.,0.,0.0029334766\N,0.,0.,1.16002935 03\H,0.,0.,-1.067362827\\Version=EM64L-G09RevD.01\State=1-SG\HF=-93.42 2617\RMSD=4.681e-10\RMSF=8.771e-05\ZeroPoint=0.0164645\Thermal=0.01900 31\Dipole=0.,0.,-1.1427313\DipoleDeriv=0.0405825,0.,0.,0.,0.0405825,0. ,0.,0.,-0.2156811,-0.2909878,0.,0.,0.,-0.2909878,0.,0.,0.,-0.0131725,0 .2504053,0.,0.,0.,0.2504053,0.,0.,0.,0.2288536\Polar=7.7215458,0.,7.72 15458,0.,0.,19.8717506\PG=C*V [C*(H1C1N1)]\NImag=0\\0.06046975,0.,0.06 046975,0.,0.,1.73808157,-0.02910889,0.,0.,0.01400815,0.,-0.02910889,0. ,0.,0.01400815,0.,0.,-1.31548730,0.,0.,1.30262131,-0.03136086,0.,0.,0. 01510074,0.,0.,0.01626012,0.,-0.03136086,0.,0.,0.01510074,0.,0.,0.0162 6012,0.,0.,-0.42259427,0.,0.,0.01286598,0.,0.,0.40972829\\0.,0.,-0.000 21396,0.,0.,0.00009020,0.,0.,0.00012376\\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 21.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 12 19:55:30 2016.