Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379273/Gau-18824.inp" -scrdir="/scratch/webmo-13362/379273/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18825. 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 27-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 to hydrogen isocyanide Transition State ------------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 1 B2 2 A1 Variables: B1 1.1571 B2 1.64206 A1 68.31806 Add virtual bond connecting atoms H3 and C1 Dist= 3.10D+00. Add virtual bond connecting atoms H3 and N2 Dist= 3.07D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1571 estimate D2E/DX2 ! ! R2 R(1,3) 1.6421 estimate D2E/DX2 ! ! R3 R(2,3) 1.6221 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. Search for a saddle point of order 1. 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 1.157096 3 1 0 1.525881 0.000000 0.606665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.157096 0.000000 3 H 1.642058 1.622124 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.108991 0.621881 0.000000 2 7 0 0.108991 -0.535215 0.000000 3 1 0 -1.416889 0.015217 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 223.7294090 58.4091167 46.3170959 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.4251125531 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 8.42D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 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 (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1023388. 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) = -93.2999826070 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0089 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.39097 -10.24653 -0.96572 -0.46434 -0.44991 Alpha occ. eigenvalues -- -0.37882 -0.32427 Alpha virt. eigenvalues -- -0.11960 0.01718 0.03139 0.33321 0.52818 Alpha virt. eigenvalues -- 0.54074 0.58167 0.66045 0.69682 0.75065 Alpha virt. eigenvalues -- 0.79715 0.83529 1.23260 1.48440 1.51672 Alpha virt. eigenvalues -- 1.54354 1.58858 1.92517 1.92948 2.37409 Alpha virt. eigenvalues -- 2.55660 2.57444 2.87895 3.62646 3.96570 Condensed to atoms (all electrons): 1 2 3 1 C 5.418631 0.435053 0.136654 2 N 0.435053 6.748297 0.090467 3 H 0.136654 0.090467 0.508725 Mulliken charges: 1 1 C 0.009662 2 N -0.273817 3 H 0.264154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009662 2 N -0.009662 Electronic spatial extent (au): = 49.0566 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9517 Y= -0.0270 Z= 0.0000 Tot= 1.9519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2702 YY= -14.4862 ZZ= -12.0640 XY= 0.0055 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3366 YY= -2.8794 ZZ= -0.4572 XY= 0.0055 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.6553 YYY= -3.0358 ZZZ= 0.0000 XYY= -0.2641 XXY= -0.7053 XXZ= 0.0000 XZZ= -0.0466 YZZ= -0.5855 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4236 YYYY= -40.2442 ZZZZ= -11.2295 XXXY= -0.0953 XXXZ= 0.0000 YYYX= -0.1735 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6506 XXZZ= -5.2469 YYZZ= -8.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0188 N-N= 2.342511255314D+01 E-N=-2.642067730754D+02 KE= 9.247539532234D+01 Symmetry A' KE= 8.954350183601D+01 Symmetry A" KE= 2.931893486339D+00 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.039453973 0.000000000 -0.094223747 2 7 0.036495144 0.000000000 0.096746372 3 1 -0.075949118 0.000000000 -0.002522624 ------------------------------------------------------------------- Cartesian Forces: Max 0.096746372 RMS 0.054671868 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109910644 RMS 0.071619923 Search for a saddle point. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R1 1.29713 R2 0.00000 0.08328 R3 0.00000 0.00000 0.08680 ITU= 0 Eigenvalues --- 0.08328 0.08680 1.29713 Eigenvectors required to have negative eigenvalues: R2 R3 R1 1 1.00000 0.00000 0.00000 RFO step: Lambda0=1.011123259D-01 Lambda=-2.28755149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.125 Iteration 1 RMS(Cart)= 0.09685537 RMS(Int)= 0.05613055 Iteration 2 RMS(Cart)= 0.04463185 RMS(Int)= 0.00078578 Iteration 3 RMS(Cart)= 0.00057711 RMS(Int)= 0.00000008 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18659 0.10991 0.00000 0.01037 0.01037 2.19696 R2 3.10304 -0.04246 0.00000 0.29657 0.29657 3.39961 R3 3.06537 -0.03880 0.00000 -0.04405 -0.04405 3.02132 Item Value Threshold Converged? Maximum Force 0.109911 0.000450 NO RMS Force 0.071620 0.000300 NO Maximum Displacement 0.172108 0.001800 NO RMS Displacement 0.140683 0.001200 NO Predicted change in Energy= 1.355945D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091075 0.000000 -0.025175 2 7 0 0.044399 0.000000 1.129488 3 1 0 1.572557 0.000000 0.659448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.162583 0.000000 3 H 1.798994 1.598813 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.112323 0.643707 0.000000 2 7 0 0.112323 -0.518876 0.000000 3 1 0 -1.460197 -0.230113 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 212.6196729 57.3244511 45.1512182 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.1990723141 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 8.65D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 0.000000 0.000000 -0.028506 Ang= -3.27 deg. 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") 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=1023388. 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) = -93.2932377865 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.011658309 0.000000000 -0.095479372 2 7 0.069378350 0.000000000 0.087828130 3 1 -0.081036658 0.000000000 0.007651242 ------------------------------------------------------------------- Cartesian Forces: Max 0.095479372 RMS 0.056179122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106087771 RMS 0.071850961 Search for a saddle point. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R1 1.29103 R2 -0.02989 -0.04317 R3 0.01590 0.07652 0.04546 ITU= 0 0 Eigenvalues --- -0.08811 0.08957 1.29186 Eigenvectors required to have negative eigenvalues: R2 R3 R1 1 -0.86618 0.49913 -0.02452 RFO step: Lambda0=1.093506025D-03 Lambda=-4.04678256D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.10553103 RMS(Int)= 0.01150346 Iteration 2 RMS(Cart)= 0.00833147 RMS(Int)= 0.00002186 Iteration 3 RMS(Cart)= 0.00001503 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19696 0.10609 0.00000 0.04447 0.04447 2.24143 R2 3.39961 -0.02598 0.00000 -0.20133 -0.20133 3.19828 R3 3.02132 -0.05965 0.00000 -0.21792 -0.21792 2.80340 Item Value Threshold Converged? Maximum Force 0.106088 0.000450 NO RMS Force 0.071851 0.000300 NO Maximum Displacement 0.154539 0.001800 NO RMS Displacement 0.110936 0.001200 NO Predicted change in Energy=-1.799458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054184 0.000000 -0.034886 2 7 0 0.089287 0.000000 1.142519 3 1 0 1.490778 0.000000 0.656128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.186113 0.000000 3 H 1.692456 1.483494 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.103574 0.655401 0.000000 2 7 0 0.103574 -0.530713 0.000000 3 1 0 -1.346460 -0.217416 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 249.6001079 55.1734470 45.1853453 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.1110235927 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.31D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000620 Ang= -0.07 deg. 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") 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=1023388. 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) = -93.3149040251 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.012994000 0.000000000 -0.041714887 2 7 0.065680422 0.000000000 0.029594349 3 1 -0.078674422 0.000000000 0.012120538 ------------------------------------------------------------------- Cartesian Forces: Max 0.078674422 RMS 0.038636901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063041346 RMS 0.048224625 Search for a saddle point. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R1 1.28823 R2 -0.02711 -0.04550 R3 0.03344 0.05960 -0.06379 ITU= 0 0 0 Eigenvalues --- -0.11626 0.00565 1.28955 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 0.75868 -0.65074 -0.03063 RFO step: Lambda0=1.011379365D-02 Lambda=-5.51944289D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.08817680 RMS(Int)= 0.04322023 Iteration 2 RMS(Cart)= 0.03307745 RMS(Int)= 0.00037612 Iteration 3 RMS(Cart)= 0.00026766 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.13D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24143 0.05064 0.00000 0.00889 0.00889 2.25032 R2 3.19828 -0.02094 0.00000 -0.27446 -0.27446 2.92382 R3 2.80340 -0.06304 0.00000 -0.12080 -0.12080 2.68260 Item Value Threshold Converged? Maximum Force 0.063041 0.000450 NO RMS Force 0.048225 0.000300 NO Maximum Displacement 0.144077 0.001800 NO RMS Displacement 0.117357 0.001200 NO Predicted change in Energy=-1.393543D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011886 0.000000 -0.025623 2 7 0 0.099459 0.000000 1.161970 3 1 0 1.414536 0.000000 0.627413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.190817 0.000000 3 H 1.547217 1.419570 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.096488 0.649296 0.000000 2 7 0 0.096488 -0.541522 0.000000 3 1 0 -1.254340 -0.105122 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 285.9401948 55.0577375 46.1680810 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.3255470175 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.43D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000000 0.000000 0.011022 Ang= 1.26 deg. 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") 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=1023388. 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) = -93.3282290061 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0099 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.016998807 0.000000000 -0.025823979 2 7 0.051269472 0.000000000 0.015135148 3 1 -0.068268279 0.000000000 0.010688831 ------------------------------------------------------------------- Cartesian Forces: Max 0.068268279 RMS 0.030890987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052566627 RMS 0.038540866 Search for a saddle point. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R1 1.28861 R2 -0.02941 -0.03258 R3 0.03244 0.06653 -0.06206 ITU= 0 0 0 0 Eigenvalues --- -0.11682 0.02082 1.28998 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 -0.77908 0.62616 0.03108 RFO step: Lambda0=6.593107654D-03 Lambda=-4.08912958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.358 Iteration 1 RMS(Cart)= 0.08780941 RMS(Int)= 0.04451922 Iteration 2 RMS(Cart)= 0.03355354 RMS(Int)= 0.00036921 Iteration 3 RMS(Cart)= 0.00025484 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25032 0.03503 0.00000 0.00605 0.00605 2.25636 R2 2.92382 -0.02159 0.00000 -0.27664 -0.27664 2.64718 R3 2.68260 -0.05257 0.00000 -0.11591 -0.11591 2.56669 Item Value Threshold Converged? Maximum Force 0.052567 0.000450 NO RMS Force 0.038541 0.000300 NO Maximum Displacement 0.145042 0.001800 NO RMS Displacement 0.117763 0.001200 NO Predicted change in Energy=-1.175709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078245 0.000000 -0.014309 2 7 0 0.109852 0.000000 1.179289 3 1 0 1.337783 0.000000 0.598781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.194017 0.000000 3 H 1.400826 1.358235 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.088776 0.643167 0.000000 2 7 0 0.088776 -0.550850 0.000000 3 1 0 -1.154091 -0.003050 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 337.2078017 54.8549612 47.1799993 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6078231046 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.47D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000000 0.000000 0.010281 Ang= 1.18 deg. 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") 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=1023388. 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) = -93.3391102809 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.014225379 0.000000000 -0.012482518 2 7 0.033927592 0.000000000 0.003862472 3 1 -0.048152971 0.000000000 0.008620046 ------------------------------------------------------------------- Cartesian Forces: Max 0.048152971 RMS 0.020862483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036954193 RMS 0.025956430 Search for a saddle point. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 The second derivative matrix: R1 R2 R3 R1 1.29236 R2 -0.03835 -0.01528 R3 0.02641 0.07924 -0.05306 ITU= 0 0 0 0 Eigenvalues --- -0.11704 0.04715 1.29392 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 -0.78279 0.62149 0.03158 RFO step: Lambda0=3.118462925D-03 Lambda=-1.93564758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.08742496 RMS(Int)= 0.04579107 Iteration 2 RMS(Cart)= 0.03404270 RMS(Int)= 0.00036522 Iteration 3 RMS(Cart)= 0.00024427 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25636 0.01966 0.00000 0.00208 0.00208 2.25844 R2 2.64718 -0.01640 0.00000 -0.27876 -0.27876 2.36842 R3 2.56669 -0.03695 0.00000 -0.11086 -0.11086 2.45583 Item Value Threshold Converged? Maximum Force 0.036954 0.000450 NO RMS Force 0.025956 0.000300 NO Maximum Displacement 0.145983 0.001800 NO RMS Displacement 0.118187 0.001200 NO Predicted change in Energy=-7.160490D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144811 0.000000 -0.000680 2 7 0 0.120537 0.000000 1.194188 3 1 0 1.260532 0.000000 0.570252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.195115 0.000000 3 H 1.253314 1.299571 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.080506 0.636711 0.000000 2 7 0 0.080506 -0.558404 0.000000 3 1 0 -1.046581 0.088559 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 410.4980404 54.6938558 48.2633529 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9806018253 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.38D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000000 0.000000 0.009600 Ang= 1.10 deg. 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") 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=1023388. 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) = -93.3443649032 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.003351009 0.000000000 -0.006861561 2 7 0.013274315 0.000000000 -0.002226049 3 1 -0.009923306 0.000000000 0.009087609 ------------------------------------------------------------------- Cartesian Forces: Max 0.013274315 RMS 0.006835607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015249443 RMS 0.009549245 Search for a saddle point. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 The second derivative matrix: R1 R2 R3 R1 1.29560 R2 -0.05129 0.03392 R3 0.02180 0.09667 -0.04689 ITU= 0 0 0 0 Eigenvalues --- -0.11281 0.09751 1.29792 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 -0.82922 0.55794 0.03315 RFO step: Lambda0=1.955004842D-03 Lambda=-2.91184225D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06727572 RMS(Int)= 0.00193126 Iteration 2 RMS(Cart)= 0.00131043 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.52D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25844 0.00510 0.00000 -0.00202 -0.00202 2.25642 R2 2.36842 0.00388 0.00000 -0.11684 -0.11684 2.25158 R3 2.45583 -0.01525 0.00000 0.07871 0.07871 2.53454 Item Value Threshold Converged? Maximum Force 0.015249 0.000450 NO RMS Force 0.009549 0.000300 NO Maximum Displacement 0.067107 0.001800 NO RMS Displacement 0.067283 0.001200 NO Predicted change in Energy= 8.481516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180323 0.000000 0.018141 2 7 0 0.092496 0.000000 1.208950 3 1 0 1.253062 0.000000 0.536670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.194044 0.000000 3 H 1.191487 1.341221 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.079141 0.628324 0.000000 2 7 0 0.079141 -0.565721 0.000000 3 1 0 -1.028832 0.190103 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 426.4650472 54.5759053 48.3840636 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0402183501 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.17D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000000 0.000000 0.010031 Ang= 1.15 deg. 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") 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=1023388. 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) = -93.3429693153 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0086 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.008013925 0.000000000 -0.001505087 2 7 0.002232565 0.000000000 -0.003487328 3 1 0.005781360 0.000000000 0.004992415 ------------------------------------------------------------------- Cartesian Forces: Max 0.008013925 RMS 0.003971879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008715754 RMS 0.005383097 Search for a saddle point. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 The second derivative matrix: R1 R2 R3 R1 1.29939 R2 -0.06795 0.09658 R3 0.02645 0.08017 -0.04372 ITU= 0 0 0 0 Eigenvalues --- -0.08209 0.13076 1.30357 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 0.90621 -0.42112 -0.03806 RFO step: Lambda0=4.003264643D-04 Lambda=-3.56948434D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03643842 RMS(Int)= 0.00039552 Iteration 2 RMS(Cart)= 0.00029948 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.18D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25642 -0.00230 0.00000 -0.00258 -0.00258 2.25384 R2 2.25158 0.00872 0.00000 0.01762 0.01762 2.26920 R3 2.53454 -0.00239 0.00000 0.08495 0.08495 2.61949 Item Value Threshold Converged? Maximum Force 0.008716 0.000450 NO RMS Force 0.005383 0.000300 NO Maximum Displacement 0.039693 0.001800 NO RMS Displacement 0.036546 0.001200 NO Predicted change in Energy= 2.218068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180746 0.000000 0.026194 2 7 0 0.071491 0.000000 1.213861 3 1 0 1.273643 0.000000 0.523706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.192681 0.000000 3 H 1.200809 1.386176 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.080991 0.624577 0.000000 2 7 0 0.080991 -0.568105 0.000000 3 1 0 -1.052885 0.229270 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 408.1633783 54.5719190 48.1360703 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9512297290 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.08D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003308 Ang= 0.38 deg. 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") 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=1023388. 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) = -93.3428808042 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.001885952 0.000000000 0.002266947 2 7 0.000936364 0.000000000 -0.001823288 3 1 -0.002822316 0.000000000 -0.000443658 ------------------------------------------------------------------- Cartesian Forces: Max 0.002822316 RMS 0.001529681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002206561 RMS 0.001591594 Search for a saddle point. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 The second derivative matrix: R1 R2 R3 R1 1.30275 R2 -0.06599 0.09271 R3 0.04216 0.10734 -0.03803 ITU= 0 0 0 0 Eigenvalues --- -0.10175 0.15186 1.30733 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 0.86724 -0.49544 -0.04931 RFO step: Lambda0=1.176249227D-06 Lambda=-3.98780368D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596310 RMS(Int)= 0.00000436 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25384 -0.00136 0.00000 -0.00130 -0.00130 2.25254 R2 2.26920 -0.00221 0.00000 -0.01210 -0.01210 2.25710 R3 2.61949 -0.00094 0.00000 -0.01090 -0.01090 2.60859 Item Value Threshold Converged? Maximum Force 0.002207 0.000450 NO RMS Force 0.001592 0.000300 NO Maximum Displacement 0.008378 0.001800 NO RMS Displacement 0.005966 0.001200 NO Predicted change in Energy=-1.935598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183225 0.000000 0.026532 2 7 0 0.073446 0.000000 1.213457 3 1 0 1.269210 0.000000 0.523772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.191992 0.000000 3 H 1.194409 1.380405 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.080512 0.624218 0.000000 2 7 0 0.080512 -0.567774 0.000000 3 1 0 -1.046652 0.229107 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 413.0332570 54.6358711 48.2529858 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9873539515 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.05D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000116 Ang= 0.01 deg. 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") Keep R1 ints in memory in symmetry-blocked form, NReq=1023388. 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) = -93.3428995940 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0087 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000312145 0.000000000 0.000374955 2 7 0.000168992 0.000000000 -0.000573611 3 1 0.000143153 0.000000000 0.000198657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573611 RMS 0.000269891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501417 RMS 0.000346211 Search for a saddle point. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 The second derivative matrix: R1 R2 R3 R1 1.29586 R2 -0.09172 0.12215 R3 0.02556 0.10489 -0.04659 ITU= 0 0 0 0 Eigenvalues --- -0.09969 0.16790 1.30321 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 0.89570 -0.44232 -0.04548 RFO step: Lambda0=5.663430594D-07 Lambda=-3.79062255D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121271 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.13D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25254 -0.00050 0.00000 -0.00045 -0.00045 2.25209 R2 2.25710 0.00030 0.00000 -0.00013 -0.00013 2.25698 R3 2.60859 -0.00014 0.00000 0.00257 0.00257 2.61116 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.001213 0.001200 NO Predicted change in Energy= 9.364201D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183399 0.000000 0.026947 2 7 0 0.072748 0.000000 1.213554 3 1 0 1.269733 0.000000 0.523259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.191755 0.000000 3 H 1.194340 1.381767 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.080552 0.623971 0.000000 2 7 0 0.080552 -0.567784 0.000000 3 1 0 -1.047171 0.230665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 412.6674018 54.6518159 48.2604225 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9885603811 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.04D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000140 Ang= 0.02 deg. 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") Keep R1 ints in memory in symmetry-blocked form, NReq=1023388. 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) = -93.3428995138 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0087 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000029991 0.000000000 0.000138271 2 7 0.000016708 0.000000000 -0.000153372 3 1 0.000013283 0.000000000 0.000015101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153372 RMS 0.000070099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148854 RMS 0.000086832 Search for a saddle point. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 The second derivative matrix: R1 R2 R3 R1 1.27652 R2 -0.11205 0.13114 R3 0.07900 0.09386 -0.03534 ITU= 0 0 0 0 Eigenvalues --- -0.08790 0.16917 1.29105 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 0.89871 -0.42976 -0.08733 RFO step: Lambda0=3.089224709D-11 Lambda=-1.77461545D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25209 -0.00015 0.00000 -0.00011 -0.00011 2.25198 R2 2.25698 0.00002 0.00000 0.00004 0.00004 2.25701 R3 2.61116 -0.00001 0.00000 0.00003 0.00003 2.61119 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-8.857631D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1943 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183399 0.000000 0.026947 2 7 0 0.072748 0.000000 1.213554 3 1 0 1.269733 0.000000 0.523259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.191755 0.000000 3 H 1.194340 1.381767 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.080552 0.623971 0.000000 2 7 0 0.080552 -0.567784 0.000000 3 1 0 -1.047171 0.230665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 412.6674018 54.6518159 48.2604225 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.40896 -10.25146 -0.98915 -0.52432 -0.45238 Alpha occ. eigenvalues -- -0.38386 -0.33437 Alpha virt. eigenvalues -- -0.05803 0.00840 0.06151 0.31726 0.52513 Alpha virt. eigenvalues -- 0.52680 0.56421 0.66497 0.70090 0.73839 Alpha virt. eigenvalues -- 0.76732 0.81187 1.20423 1.47176 1.49131 Alpha virt. eigenvalues -- 1.50854 1.78611 1.89158 1.96244 2.29875 Alpha virt. eigenvalues -- 2.50445 2.52629 2.81801 3.58433 3.98786 Condensed to atoms (all electrons): 1 2 3 1 C 5.429175 0.382333 0.210869 2 N 0.382333 6.808870 0.051738 3 H 0.210869 0.051738 0.472075 Mulliken charges: 1 1 C -0.022377 2 N -0.242941 3 H 0.265318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242941 2 N -0.242941 Electronic spatial extent (au): = 47.1248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2575 Y= 0.1346 Z= 0.0000 Tot= 1.2647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4872 YY= -14.0960 ZZ= -11.8139 XY= -0.2861 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3118 YY= -2.2970 ZZ= -0.0149 XY= -0.2861 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0840 YYY= -2.7390 ZZZ= 0.0000 XYY= -0.1542 XXY= -0.4526 XXZ= 0.0000 XZZ= -0.2166 YZZ= -0.5048 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.1757 YYYY= -40.9305 ZZZZ= -10.9000 XXXY= -0.0554 XXXZ= 0.0000 YYYX= 0.3703 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5986 XXZZ= -4.2185 YYZZ= -8.1602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1276 N-N= 2.398856038108D+01 E-N=-2.652050722284D+02 KE= 9.253541227018D+01 Symmetry A' KE= 8.962300390336D+01 Symmetry A" KE= 2.912408366820D+00 B after Tr= -0.229193 0.000000 -0.048356 Rot= 0.999822 0.000000 -0.018878 0.000000 Ang= -2.16 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,1,B2,2,A1 Variables: B1=1.19175514 B2=1.19434004 A1=70.77324014 1\1\GINC-COMPUTE-0-6\FTS\RB3LYP\6-31G(d)\C1H1N1\BESSELMAN\27-May-2019\ 0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\CHN hydrogen cyanide to hydrogen isocyanide Transition State\\0, 1\C,0.2080049735,0.,0.0187158322\N,0.0973543255,0.,1.2053230724\H,1.29 43394704,0.,0.5150277244\\Version=EM64L-G09RevD.01\State=1-A'\HF=-93.3 428995\RMSD=2.142e-09\RMSF=7.010e-05\Dipole=0.4975288,0.,-0.0067994\Qu adrupole=1.7285911,-0.0110476,-1.7175435,0.,0.1077015,0.\PG=CS [SG(C1H 1N1)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 1 minutes 46.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 27 05:56:54 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.chk" ------------------------------------------------------------ CHN hydrogen cyanide to hydrogen isocyanide Transition State ------------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1833989506,0.,0.0269471681 N,0,0.0727483026,0.,1.2135544084 H,0,1.2697334474,0.,0.5232590604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1943 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3818 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183399 0.000000 0.026947 2 7 0 0.072748 0.000000 1.213554 3 1 0 1.269733 0.000000 0.523259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.191755 0.000000 3 H 1.194340 1.381767 0.000000 Stoichiometry CHN Framework group CS[SG(CHN)] Deg. of freedom 3 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 6 0 0.080552 0.623971 0.000000 2 7 0 0.080552 -0.567784 0.000000 3 1 0 -1.047171 0.230665 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 412.6674018 54.6518159 48.2604225 Standard basis: 6-31G(d) (6D, 7F) There are 24 symmetry adapted cartesian basis functions of A' symmetry. There are 8 symmetry adapted cartesian basis functions of A" symmetry. There are 24 symmetry adapted basis functions of A' symmetry. There are 8 symmetry adapted basis functions of A" symmetry. 32 basis functions, 60 primitive gaussians, 32 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.9885603811 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 32 RedAO= T EigKep= 9.04D-03 NBF= 24 8 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 24 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379273/Gau-18825.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=1023388. 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) = -93.3428995138 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0087 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 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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=1000582. 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= 2.05D+01 2.90D+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= 9.35D+00 1.43D+00. 9 vectors produced by pass 2 Test12= 1.46D-15 8.33D-09 XBig12= 5.38D-02 8.85D-02. 9 vectors produced by pass 3 Test12= 1.46D-15 8.33D-09 XBig12= 5.01D-05 2.00D-03. 9 vectors produced by pass 4 Test12= 1.46D-15 8.33D-09 XBig12= 3.17D-08 5.32D-05. 7 vectors produced by pass 5 Test12= 1.46D-15 8.33D-09 XBig12= 1.76D-11 1.33D-06. 2 vectors produced by pass 6 Test12= 1.46D-15 8.33D-09 XBig12= 7.01D-15 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 54 with 9 vectors. Isotropic polarizability for W= 0.000000 13.06 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.40896 -10.25146 -0.98915 -0.52432 -0.45238 Alpha occ. eigenvalues -- -0.38386 -0.33437 Alpha virt. eigenvalues -- -0.05803 0.00840 0.06151 0.31726 0.52513 Alpha virt. eigenvalues -- 0.52680 0.56421 0.66497 0.70090 0.73839 Alpha virt. eigenvalues -- 0.76732 0.81187 1.20423 1.47176 1.49131 Alpha virt. eigenvalues -- 1.50854 1.78611 1.89158 1.96244 2.29875 Alpha virt. eigenvalues -- 2.50445 2.52629 2.81801 3.58433 3.98786 Condensed to atoms (all electrons): 1 2 3 1 C 5.429175 0.382333 0.210869 2 N 0.382333 6.808870 0.051738 3 H 0.210869 0.051738 0.472075 Mulliken charges: 1 1 C -0.022377 2 N -0.242941 3 H 0.265318 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242941 2 N -0.242941 APT charges: 1 1 C -0.143364 2 N -0.128556 3 H 0.271921 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.128556 2 N -0.128556 Electronic spatial extent (au): = 47.1248 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2575 Y= 0.1346 Z= 0.0000 Tot= 1.2647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.4872 YY= -14.0960 ZZ= -11.8139 XY= -0.2861 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3118 YY= -2.2970 ZZ= -0.0149 XY= -0.2861 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0840 YYY= -2.7390 ZZZ= 0.0000 XYY= -0.1542 XXY= -0.4526 XXZ= 0.0000 XZZ= -0.2166 YZZ= -0.5048 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.1757 YYYY= -40.9305 ZZZZ= -10.9000 XXXY= -0.0554 XXXZ= 0.0000 YYYX= 0.3703 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5986 XXZZ= -4.2185 YYZZ= -8.1602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1276 N-N= 2.398856038108D+01 E-N=-2.652050723597D+02 KE= 9.253541232997D+01 Symmetry A' KE= 8.962300394497D+01 Symmetry A" KE= 2.912408385003D+00 Exact polarizability: 13.019 0.288 17.503 0.000 0.000 8.669 Approx polarizability: 19.529 1.160 35.152 0.000 0.000 11.889 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies ----1146.1792 0.0006 0.0010 0.0013 18.7273 24.9750 Low frequencies --- 40.2341 2066.6058 2599.1942 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4815751 1.3643620 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 -- -1146.1792 2066.6058 2599.1942 Red. masses -- 1.1658 12.1345 1.0580 Frc consts -- 0.9024 30.5344 4.2111 IR Inten -- 65.9830 9.6863 108.7674 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.00 -0.02 0.73 0.00 0.06 0.01 0.00 2 7 -0.07 0.02 0.00 0.01 -0.64 0.00 0.02 0.00 0.00 3 1 0.15 -0.98 0.00 0.07 0.24 0.00 -0.99 -0.11 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 4.373355 33.022530 37.395885 X -0.033907 0.999425 0.000000 Y 0.999425 0.033907 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 19.80489 2.62287 2.31613 Rotational constants (GHZ): 412.66740 54.65182 48.26042 1 imaginary frequencies ignored. Zero-point vibrational energy 27907.7 (Joules/Mol) 6.67010 (Kcal/Mol) Vibrational temperatures: 2973.38 3739.66 (Kelvin) Zero-point correction= 0.010629 (Hartree/Particle) Thermal correction to Energy= 0.013463 Thermal correction to Enthalpy= 0.014407 Thermal correction to Gibbs Free Energy= -0.010376 Sum of electronic and zero-point Energies= -93.332270 Sum of electronic and thermal Energies= -93.329437 Sum of electronic and thermal Enthalpies= -93.328493 Sum of electronic and thermal Free Energies= -93.353276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.448 5.972 52.160 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.889 2.981 16.342 Vibrational 6.670 0.010 0.001 Q Log10(Q) Ln(Q) Total Bot 0.592445D+05 4.772648 10.989428 Total V=0 0.459046D+10 9.661856 22.247247 Vib (Bot) 0.129066D-04 -4.889187 -11.257768 Vib (V=0) 0.100005D+01 0.000022 0.000050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551777D+07 6.741764 15.523485 Rotational 0.831900D+03 2.920071 6.723712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029992 0.000000000 0.000138270 2 7 0.000016707 0.000000000 -0.000153370 3 1 0.000013285 0.000000000 0.000015100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153370 RMS 0.000070098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148853 RMS 0.000086831 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R1 1.03353 R2 -0.07518 0.12846 R3 0.03869 0.10013 -0.04220 ITU= 0 Eigenvalues --- -0.09241 0.17161 1.04059 Eigenvectors required to have negative eigenvalues: R3 R2 R1 1 0.90137 -0.42892 -0.05962 Angle between quadratic step and forces= 27.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007620 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.34D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25209 -0.00015 0.00000 -0.00015 -0.00015 2.25195 R2 2.25698 0.00002 0.00000 0.00002 0.00002 2.25700 R3 2.61116 -0.00001 0.00000 0.00007 0.00007 2.61123 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.000087 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.078551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1943 -DE/DX = 0.0 ! ! R3 R(2,3) 1.3818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C1H1N1\BESSELMAN\27-May-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\CHN hydrogen cyanide to hydrogen isocyanide Transition State\\0,1\ C,0.1833989506,0.,0.0269471681\N,0.0727483026,0.,1.2135544084\H,1.2697 334474,0.,0.5232590604\\Version=EM64L-G09RevD.01\State=1-A'\HF=-93.342 8995\RMSD=6.191e-10\RMSF=7.010e-05\ZeroPoint=0.0106295\Thermal=0.01346 25\Dipole=0.4975288,0.,-0.0067995\DipoleDeriv=-0.2353083,0.,0.0238978, 0.,-0.1320232,0.,0.1948147,0.,-0.0627614,-0.0947178,0.,0.0654213,0.,-0 .1001306,0.,-0.2227593,0.,-0.190821,0.330026,0.,-0.0893192,0.,0.232153 8,0.,0.0279446,0.,0.2535824\Polar=13.0046876,0.,8.6693386,-0.1310293,0 .,17.5176366\PG=CS [SG(C1H1N1)]\NImag=1\\0.12800416,0.,0.00008927,-0.1 1218150,0.,0.98458641,0.06039348,0.,0.16207982,-0.01638524,0.,-0.00007 742,0.,0.,0.00012424,0.11991121,0.,-1.03355451,-0.11242393,0.,1.052571 23,-0.18839764,0.,-0.04989833,-0.04400824,0.,-0.00748728,0.23240588,0. ,-0.00001185,0.,0.,-0.00004682,0.,0.,0.00005868,-0.00772972,0.,0.04896 810,-0.04965589,0.,-0.01901672,0.05738560,0.,-0.02995138\\0.00002999,0 .,-0.00013827,-0.00001671,0.,0.00015337,-0.00001329,0.,-0.00001510\\\@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 0 minutes 21.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 27 05:56:56 2019.