Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385419/Gau-13620.inp" -scrdir="/scratch/webmo-1704971/385419/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13621. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 5-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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 EigMax=2.50D+02 EigMin=1.00D-04 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 42.1775216 42.1775216 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.2868665957 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= 60 RedAO= T EigKep= 6.60D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4526932505 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0061 ********************************************************************** 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) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.35394 -10.24328 -0.92209 -0.61472 -0.39732 Alpha occ. eigenvalues -- -0.36632 -0.36632 Alpha virt. eigenvalues -- -0.02011 -0.02011 0.00599 0.02390 0.06682 Alpha virt. eigenvalues -- 0.06682 0.10570 0.16699 0.17617 0.17617 Alpha virt. eigenvalues -- 0.23484 0.35224 0.51138 0.51138 0.56590 Alpha virt. eigenvalues -- 0.61589 0.61589 0.70688 0.72758 0.75788 Alpha virt. eigenvalues -- 0.75788 0.83465 0.83465 0.87403 1.13830 Alpha virt. eigenvalues -- 1.14775 1.14775 1.45385 1.45385 1.59834 Alpha virt. eigenvalues -- 1.97990 2.05174 2.05174 2.52801 2.62575 Alpha virt. eigenvalues -- 2.73180 2.73180 3.17925 3.17925 3.20799 Alpha virt. eigenvalues -- 3.20799 3.33601 3.67713 3.92122 3.92122 Alpha virt. eigenvalues -- 4.52896 4.75981 4.75981 5.02111 5.02111 Alpha virt. eigenvalues -- 5.53609 24.04484 35.58702 Condensed to atoms (all electrons): 1 2 3 1 C 4.997108 0.618432 0.379728 2 N 0.618432 6.582031 -0.006024 3 H 0.379728 -0.006024 0.436588 Mulliken charges: 1 1 C 0.004731 2 N -0.194439 3 H 0.189708 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194439 2 N -0.194439 Electronic spatial extent (au): = 51.2175 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0844 Tot= 3.0844 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0274 YY= -12.0274 ZZ= -9.6975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7766 YY= -0.7766 ZZ= 1.5533 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.9944 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2984 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.8703 YYYY= -12.8703 ZZZZ= -37.5422 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2901 XXZZ= -9.8116 YYZZ= -9.8116 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.328686659574D+01 E-N=-2.645207274703D+02 KE= 9.288784787745D+01 Symmetry A1 KE= 8.720405280146D+01 Symmetry A2 KE=-8.120524622486D-52 Symmetry B1 KE= 2.841897537995D+00 Symmetry B2 KE= 2.841897537995D+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 0.068346274 2 7 -0.000000000 -0.000000000 -0.083391221 3 1 -0.000000000 -0.000000000 0.015044948 ------------------------------------------------------------------- Cartesian Forces: Max 0.083391221 RMS 0.036288442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083391221 RMS 0.042368757 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=-6.78728200D-03 EMin= 2.34830123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04155513 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 2.24046 -0.08339 0.00000 -0.07374 -0.07374 2.16672 R2 2.05980 -0.01504 0.00000 -0.04239 -0.04239 2.01741 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 0.083391 0.000450 NO RMS Force 0.042369 0.000300 NO Maximum Displacement 0.063292 0.001800 NO RMS Displacement 0.041555 0.001200 NO Predicted change in Energy=-3.418193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.005530 2 7 0 0.000000 0.000000 1.152107 3 1 0 0.000000 0.000000 -1.062038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.146577 0.000000 3 H 1.067568 2.214145 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 -0.497034 2 7 0 0.000000 0.000000 0.649543 3 1 0 0.000000 0.000000 -1.564602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9218438 44.9218438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0312693248 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= 60 RedAO= T EigKep= 5.80D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385419/Gau-13621.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) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=15907325. 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) = -93.4562592730 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0038 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 0.000654905 2 7 -0.000000000 -0.000000000 -0.000820402 3 1 -0.000000000 -0.000000000 0.000165497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820402 RMS 0.000354236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000820402 RMS 0.000418464 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-03 DEPred=-3.42D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-02 DXNew= 5.0454D-01 2.5518D-01 Trust test= 1.04D+00 RLast= 8.51D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.11897 R2 0.00130 0.34875 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 0.34875 1.11897 RFO step: Lambda= 0.00000000D+00 EMin= 2.34830123D-03 Quartic linear search produced a step of 0.00891. Iteration 1 RMS(Cart)= 0.00036196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.64D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16672 -0.00082 -0.00066 -0.00001 -0.00066 2.16605 R2 2.01741 -0.00017 -0.00038 0.00003 -0.00034 2.01707 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 0.000820 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-3.340048D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.005587 2 7 0 0.000000 0.000000 1.151813 3 1 0 0.000000 0.000000 -1.061799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.146226 0.000000 3 H 1.067386 2.213612 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 -0.496871 2 7 0 0.000000 0.000000 0.649355 3 1 0 0.000000 0.000000 -1.564257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9474648 44.9474648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0381143394 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= 60 RedAO= T EigKep= 5.79D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385419/Gau-13621.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) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4562595723 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0038 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 -0.000061083 2 7 -0.000000000 -0.000000000 0.000023518 3 1 -0.000000000 -0.000000000 0.000037565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061083 RMS 0.000025156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037565 RMS 0.000022160 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 3 DE= -2.99D-07 DEPred=-3.34D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 7.47D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.12027 R2 0.00140 0.34875 A1 0.00000 0.00000 0.00235 A2 0.00000 0.00000 0.00000 0.00235 ITU= 0 1 0 Eigenvalues --- 0.00235 0.00235 0.34875 1.12027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.03877703D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03334 -0.03334 Iteration 1 RMS(Cart)= 0.00003974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 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 2.16605 0.00002 -0.00002 0.00005 0.00002 2.16608 R2 2.01707 -0.00004 -0.00001 -0.00010 -0.00011 2.01696 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 0.000038 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000063 0.001800 YES RMS Displacement 0.000040 0.001200 YES Predicted change in Energy=-2.268076D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1462 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0674 -DE/DX = 0.0 ! ! 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 0.005587 2 7 0 0.000000 0.000000 1.151813 3 1 0 0.000000 0.000000 -1.061799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.146226 0.000000 3 H 1.067386 2.213612 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 -0.496871 2 7 0 0.000000 0.000000 0.649355 3 1 0 0.000000 0.000000 -1.564257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9474648 44.9474648 ********************************************************************** 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) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.34267 -10.23016 -0.93602 -0.61722 -0.39405 Alpha occ. eigenvalues -- -0.37473 -0.37473 Alpha virt. eigenvalues -- -0.00917 -0.00917 0.00827 0.02688 0.06868 Alpha virt. eigenvalues -- 0.06868 0.10902 0.17253 0.17870 0.17870 Alpha virt. eigenvalues -- 0.23444 0.36006 0.51188 0.51188 0.56361 Alpha virt. eigenvalues -- 0.61542 0.61542 0.72174 0.74923 0.76535 Alpha virt. eigenvalues -- 0.76535 0.84057 0.84057 0.90650 1.14706 Alpha virt. eigenvalues -- 1.15778 1.15778 1.48276 1.48276 1.64458 Alpha virt. eigenvalues -- 2.00570 2.07432 2.07432 2.56107 2.62814 Alpha virt. eigenvalues -- 2.74142 2.74142 3.18083 3.18083 3.20809 Alpha virt. eigenvalues -- 3.20809 3.31060 3.75335 3.95218 3.95218 Alpha virt. eigenvalues -- 4.56691 4.76732 4.76732 5.05163 5.05163 Alpha virt. eigenvalues -- 5.64259 24.14313 35.67665 Condensed to atoms (all electrons): 1 2 3 1 C 4.974482 0.617969 0.390924 2 N 0.617969 6.583487 -0.007539 3 H 0.390924 -0.007539 0.439322 Mulliken charges: 1 1 C 0.016625 2 N -0.193917 3 H 0.177293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193917 2 N -0.193917 Electronic spatial extent (au): = 49.4921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0599 Tot= 3.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8489 YY= -11.8489 ZZ= -9.8256 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6744 YY= -0.6744 ZZ= 1.3489 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.6843 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3473 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4627 YYYY= -12.4627 ZZZZ= -36.3740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1542 XXZZ= -9.3550 YYZZ= -9.3550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.403811433941D+01 E-N=-2.662080553693D+02 KE= 9.310461462962D+01 Symmetry A1 KE= 8.735874939622D+01 Symmetry A2 KE=-2.114048053002D-52 Symmetry B1 KE= 2.872932616700D+00 Symmetry B2 KE= 2.872932616700D+00 B after Tr= 0.000000 0.000000 0.023593 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=1.14622593 B2=1.06738601 A1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1N1\ESSELMAN\05-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHN hydrogen cyanide\\0,1\C,0 .0000000016,0.,0.0055866948\N,0.0000000016,0.,1.1518126205\H,0.0000000 016,0.,-1.0617993153\\Version=ES64L-G16RevC.01\State=1-SG\HF=-93.45625 96\RMSD=7.088e-09\RMSF=2.516e-05\Dipole=0.,0.,-1.2038518\Quadrupole=-0 .5014285,-0.5014285,1.0028571,0.,0.,0.\PG=C*V [C*(H1C1N1)]\\@ The archive entry for this job was punched. A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 59.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:51:57 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/385419/Gau-13621.chk" -------------------- CHN hydrogen cyanide -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000000016,0.,0.0055866948 N,0,0.0000000016,0.,1.1518126205 H,0,0.0000000016,0.,-1.0617993153 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1462 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0674 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 EigMax=2.50D+02 EigMin=1.00D-04 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 0.005587 2 7 0 0.000000 0.000000 1.151813 3 1 0 0.000000 0.000000 -1.061799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 N 1.146226 0.000000 3 H 1.067386 2.213612 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 -0.496871 2 7 0 0.000000 0.000000 0.649355 3 1 0 0.000000 0.000000 -1.564257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 44.9474648 44.9474648 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A1 symmetry. There are 4 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 13 symmetry adapted cartesian basis functions of B2 symmetry. There are 30 symmetry adapted basis functions of A1 symmetry. There are 4 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 13 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 92 primitive gaussians, 64 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.0381143394 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= 60 RedAO= T EigKep= 5.79D-04 NBF= 30 4 13 13 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 30 4 13 13 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385419/Gau-13621.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) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=15907325. 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) = -93.4562595723 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 60 NOA= 7 NOB= 7 NVA= 53 NVB= 53 **** Warning!!: The largest alpha MO coefficient is 0.12412975D+02 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=15854175. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 3.09D-15 8.33D-09 XBig12= 2.40D+01 3.04D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.09D-15 8.33D-09 XBig12= 1.87D+01 1.61D+00. 9 vectors produced by pass 2 Test12= 3.09D-15 8.33D-09 XBig12= 3.50D-01 2.81D-01. 9 vectors produced by pass 3 Test12= 3.09D-15 8.33D-09 XBig12= 7.20D-04 8.32D-03. 9 vectors produced by pass 4 Test12= 3.09D-15 8.33D-09 XBig12= 3.07D-06 4.68D-04. 7 vectors produced by pass 5 Test12= 3.09D-15 8.33D-09 XBig12= 3.30D-09 2.13D-05. 4 vectors produced by pass 6 Test12= 3.09D-15 8.33D-09 XBig12= 4.08D-12 7.18D-07. 1 vectors produced by pass 7 Test12= 3.09D-15 8.33D-09 XBig12= 3.84D-15 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 15.46 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) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -14.34267 -10.23016 -0.93602 -0.61722 -0.39405 Alpha occ. eigenvalues -- -0.37473 -0.37473 Alpha virt. eigenvalues -- -0.00917 -0.00917 0.00827 0.02688 0.06868 Alpha virt. eigenvalues -- 0.06868 0.10902 0.17253 0.17870 0.17870 Alpha virt. eigenvalues -- 0.23444 0.36006 0.51188 0.51188 0.56361 Alpha virt. eigenvalues -- 0.61542 0.61542 0.72174 0.74923 0.76535 Alpha virt. eigenvalues -- 0.76535 0.84057 0.84057 0.90650 1.14706 Alpha virt. eigenvalues -- 1.15778 1.15778 1.48276 1.48276 1.64458 Alpha virt. eigenvalues -- 2.00570 2.07432 2.07432 2.56107 2.62814 Alpha virt. eigenvalues -- 2.74142 2.74142 3.18083 3.18083 3.20809 Alpha virt. eigenvalues -- 3.20809 3.31060 3.75335 3.95218 3.95218 Alpha virt. eigenvalues -- 4.56691 4.76732 4.76732 5.05163 5.05163 Alpha virt. eigenvalues -- 5.64259 24.14313 35.67665 Condensed to atoms (all electrons): 1 2 3 1 C 4.974482 0.617969 0.390924 2 N 0.617969 6.583487 -0.007539 3 H 0.390924 -0.007539 0.439322 Mulliken charges: 1 1 C 0.016625 2 N -0.193917 3 H 0.177293 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193917 2 N -0.193917 APT charges: 1 1 C -0.062119 2 N -0.201105 3 H 0.263224 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.201105 2 N -0.201105 Electronic spatial extent (au): = 49.4921 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.0599 Tot= 3.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8489 YY= -11.8489 ZZ= -9.8256 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6744 YY= -0.6744 ZZ= 1.3489 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.6843 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3473 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3473 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4627 YYYY= -12.4627 ZZZZ= -36.3740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1542 XXZZ= -9.3550 YYZZ= -9.3550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.403811433941D+01 E-N=-2.662080550320D+02 KE= 9.310461448788D+01 Symmetry A1 KE= 8.735874934301D+01 Symmetry A2 KE=-2.376659053619D-51 Symmetry B1 KE= 2.872932572431D+00 Symmetry B2 KE= 2.872932572431D+00 Exact polarizability: 11.991 0.000 11.991 0.000 0.000 22.387 Approx polarizability: 15.718 -0.000 15.718 -0.000 -0.000 39.947 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0011 0.0015 0.0015 5.1067 5.1067 748.1572 Low frequencies --- 748.1572 2193.3322 3438.0461 Diagonal vibrational polarizability: 1.9256916 1.9256916 0.1650754 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 -- 748.1572 748.1572 2193.3322 Red. masses -- 1.3450 1.3450 5.0591 Frc consts -- 0.4436 0.4436 14.3395 IR Inten -- 40.0534 40.0534 1.6764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.16 -0.00 -0.16 -0.00 -0.00 -0.00 -0.00 -0.41 2 7 -0.00 0.07 -0.00 0.07 -0.00 -0.00 -0.00 -0.00 0.41 3 1 -0.00 0.98 -0.00 0.98 -0.00 -0.00 -0.00 -0.00 -0.81 4 SG Frequencies -- 3438.0461 Red. masses -- 1.1930 Frc consts -- 8.3080 IR Inten -- 68.3867 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 -- 0.000000 40.152236 40.152236 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.15714 Rotational constant (GHZ): 44.947465 Zero-point vibrational energy 42633.1 (Joules/Mol) 10.18955 (Kcal/Mol) Vibrational temperatures: 1076.43 1076.43 3155.72 4946.58 (Kelvin) Zero-point correction= 0.016238 (Hartree/Particle) Thermal correction to Energy= 0.018788 Thermal correction to Enthalpy= 0.019732 Thermal correction to Gibbs Free Energy= -0.003124 Sum of electronic and zero-point Energies= -93.440021 Sum of electronic and thermal Energies= -93.437471 Sum of electronic and thermal Enthalpies= -93.436527 Sum of electronic and thermal Free Energies= -93.459384 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.790 6.454 48.106 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.816 Rotational 0.592 1.987 11.782 Vibrational 10.309 1.486 0.508 Q Log10(Q) Ln(Q) Total Bot 0.273622D+02 1.437151 3.309162 Total V=0 0.805642D+09 8.906142 20.507150 Vib (Bot) 0.358783D-07 -7.445168 -17.143134 Vib (V=0) 0.105639D+01 0.023823 0.054854 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.551776D+07 6.741762 15.523482 Rotational 0.138216D+03 2.140557 4.928814 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 -0.000061067 2 7 -0.000000000 -0.000000000 0.000023514 3 1 -0.000000000 -0.000000000 0.000037553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061067 RMS 0.000025149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037553 RMS 0.000022154 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 1.28099 R2 -0.01368 0.39873 A1 0.00000 0.00000 0.06309 A2 0.00000 0.00000 0.00000 0.06309 ITU= 0 Eigenvalues --- 0.06309 0.06309 0.39852 1.28120 Angle between quadratic step and forces= 21.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.64D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16605 0.00002 0.00000 0.00002 0.00002 2.16607 R2 2.01707 -0.00004 0.00000 -0.00009 -0.00009 2.01697 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 0.000038 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.961259D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1462 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0674 -DE/DX = 0.0 ! ! 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 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120385D+01 0.305989D+01 0.102067D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.120385D+01 -0.305989D+01 -0.102067D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.154562D+02 0.229037D+01 0.254838D+01 aniso 0.103958D+02 0.154050D+01 0.171403D+01 xx 0.119909D+02 0.177687D+01 0.197703D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.119909D+02 0.177687D+01 0.197703D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.223867D+02 0.331736D+01 0.369106D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.01055732 7 0.00000000 0.00000000 -2.17661040 1 0.00000000 0.00000000 2.00650991 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120385D+01 0.305989D+01 0.102067D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.120385D+01 0.305989D+01 0.102067D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.154562D+02 0.229037D+01 0.254838D+01 aniso 0.103958D+02 0.154050D+01 0.171403D+01 xx 0.119909D+02 0.177687D+01 0.197703D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.119909D+02 0.177687D+01 0.197703D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.223867D+02 0.331736D+01 0.369106D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1N1\ESSELMAN\05-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CHN hydrogen cyanide\\0,1\C,0.0000000016,0.,0.0055866948\ N,0.0000000016,0.,1.1518126205\H,0.0000000016,0.,-1.0617993153\\Versio n=ES64L-G16RevC.01\State=1-SG\HF=-93.4562596\RMSD=6.330e-10\RMSF=2.515 e-05\ZeroPoint=0.0162381\Thermal=0.0187883\ETot=-93.4374713\HTot=-93.4 365271\GTot=-93.459384\Dipole=0.,0.,-1.2038515\DipoleDeriv=0.0418841,0 .,0.,0.,0.0418841,0.,0.,0.,-0.2701243,-0.3079845,0.,0.,0.,-0.3079845,0 .,0.,0.,0.0126537,0.2661003,0.,0.,0.,0.2661003,0.,0.,0.,0.2574706\Pola r=11.9908923,0.,11.9908923,0.,0.,22.3866696\Quadrupole=-0.5014285,-0.5 014285,1.0028571,0.,0.,0.\PG=C*V [C*(H1C1N1)]\NImag=0\\0.05784112,0.,0 .05784112,0.,0.,1.70708772,-0.02787767,0.,0.,0.01343845,0.,-0.02787767 ,0.,0.,0.01343845,0.,0.,-1.29467532,0.,0.,1.28099252,-0.02996346,0.,0. ,0.01443921,0.,0.,0.01552425,0.,-0.02996346,0.,0.,0.01443921,0.,0.,0.0 1552425,0.,0.,-0.41241241,0.,0.,0.01368280,0.,0.,0.39872961\\0.,0.,0.0 0006107,0.,0.,-0.00002351,0.,0.,-0.00003755\\\@ The archive entry for this job was punched. THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 39.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 09:52:00 2026.