Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385715/Gau-221385.inp" -scrdir="/scratch/webmo-1704971/385715/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 221387. 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 10-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; --------------------- C2H3N acetoisonitrile --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 0. 0. 1.45728 C 0. 0. 2.60715 H 0. 1.02423 -0.37553 H 0.88701 -0.51212 -0.37553 H -0.88701 -0.51212 -0.37553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 estimate D2E/DX2 ! ! R2 R(1,4) 1.0909 estimate D2E/DX2 ! ! R3 R(1,5) 1.0909 estimate D2E/DX2 ! ! R4 R(1,6) 1.0909 estimate D2E/DX2 ! ! R5 R(2,3) 1.1499 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.1353 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.1353 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.1353 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.799 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.799 estimate D2E/DX2 ! ! A6 A(5,1,6) 108.7991 estimate D2E/DX2 ! ! A7 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.805 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.805 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.805 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 118.39 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= 27 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 1.457280 3 6 0 0.000000 0.000000 2.607150 4 1 0 0.000000 1.024231 -0.375531 5 1 0 0.887010 -0.512115 -0.375531 6 1 0 -0.887010 -0.512115 -0.375531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.457280 0.000000 3 C 2.607150 1.149870 0.000000 4 H 1.090905 2.099582 3.153638 0.000000 5 H 1.090904 2.099582 3.153638 1.774020 0.000000 6 H 1.090904 2.099582 3.153638 1.774020 1.774020 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3[C3(CNC),X(H3)] Deg. of freedom 4 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 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 -1.123512 2 7 0 -0.000000 0.000000 0.333768 3 6 0 -0.000000 0.000000 1.483638 4 1 0 -1.024231 0.000000 -1.499043 5 1 0 0.512115 0.887010 -1.499043 6 1 0 0.512115 -0.887010 -1.499043 --------------------------------------------------------------------- Rotational constants (GHZ): 159.3364026 9.9062799 9.9062799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 105 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted basis functions of A symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.8264967437 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 99 RedAO= T EigKep= 5.44D-04 NBF= 99 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 99 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 (A) (A) (A) (A) (A) (A) (E) (E) (E) (E) (A) Virtual (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=27145175. 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) = -132.759614003 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (E) (E) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35215 -10.25389 -10.20043 -0.96370 -0.78084 Alpha occ. eigenvalues -- -0.56419 -0.48319 -0.48319 -0.35445 -0.35445 Alpha occ. eigenvalues -- -0.30903 Alpha virt. eigenvalues -- -0.00947 0.01148 0.01148 0.03447 0.04839 Alpha virt. eigenvalues -- 0.04839 0.06977 0.09731 0.09731 0.11612 Alpha virt. eigenvalues -- 0.14571 0.14571 0.15701 0.19561 0.20160 Alpha virt. eigenvalues -- 0.20160 0.24286 0.31296 0.39504 0.39688 Alpha virt. eigenvalues -- 0.39688 0.45935 0.51505 0.51505 0.58942 Alpha virt. eigenvalues -- 0.58942 0.64749 0.64749 0.64765 0.67564 Alpha virt. eigenvalues -- 0.67564 0.79040 0.83667 0.87104 0.87104 Alpha virt. eigenvalues -- 0.93448 0.93448 0.96726 1.10020 1.12260 Alpha virt. eigenvalues -- 1.12260 1.21044 1.27083 1.27083 1.27199 Alpha virt. eigenvalues -- 1.40740 1.46129 1.53255 1.53255 1.77500 Alpha virt. eigenvalues -- 1.77500 1.84862 2.12717 2.12717 2.23293 Alpha virt. eigenvalues -- 2.33043 2.33043 2.41618 2.59416 2.59416 Alpha virt. eigenvalues -- 2.80118 2.80118 2.83125 3.07704 3.07704 Alpha virt. eigenvalues -- 3.26324 3.26324 3.29294 3.34067 3.34067 Alpha virt. eigenvalues -- 3.48671 3.53042 3.53042 3.79848 4.00219 Alpha virt. eigenvalues -- 4.00219 4.16311 4.18503 4.18503 4.81880 Alpha virt. eigenvalues -- 4.81880 4.94302 5.20527 5.20527 5.74690 Alpha virt. eigenvalues -- 23.90127 24.29205 35.58689 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.757672 0.319104 -0.086137 0.408311 0.408311 0.408311 2 N 0.319104 6.260778 0.395952 -0.029627 -0.029627 -0.029627 3 C -0.086137 0.395952 6.052066 -0.004709 -0.004709 -0.004709 4 H 0.408311 -0.029627 -0.004709 0.536259 -0.030163 -0.030163 5 H 0.408311 -0.029627 -0.004709 -0.030163 0.536259 -0.030163 6 H 0.408311 -0.029627 -0.004709 -0.030163 -0.030163 0.536259 Mulliken charges: 1 1 C -0.215571 2 N 0.113047 3 C -0.347755 4 H 0.150093 5 H 0.150093 6 H 0.150093 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234707 2 N 0.113047 3 C -0.347755 Electronic spatial extent (au): = 155.3200 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0704 Tot= 4.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0653 YY= -18.0653 ZZ= -21.7236 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2194 YY= 1.2194 ZZ= -2.4389 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.7993 YYY= 0.0000 ZZZ= -21.7090 XYY= 0.7993 XXY= 0.0000 XXZ= -3.5470 XZZ= -0.0000 YZZ= 0.0000 YYZ= -3.5470 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.7880 YYYY= -25.7880 ZZZZ= -203.7662 XXXY= -0.0000 XXXZ= 1.2655 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.5960 XXZZ= -33.1383 YYZZ= -33.1383 XXYZ= -0.0000 YYXZ= -1.2655 ZZXY= 0.0000 N-N= 5.982649674370D+01 E-N=-4.282477714573D+02 KE= 1.322224218703D+02 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 0.000001376 0.013398252 2 7 -0.000000000 0.000007968 -0.056799259 3 6 0.000000000 -0.000008613 0.034360177 4 1 0.000000222 -0.000206797 0.003013941 5 1 -0.000179323 0.000102841 0.003013444 6 1 0.000179101 0.000103226 0.003013444 ------------------------------------------------------------------- Cartesian Forces: Max 0.056799259 RMS 0.016009831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034360177 RMS 0.010026768 Search for a local minimum. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37307 R2 0.00000 0.34708 R3 0.00000 0.00000 0.34708 R4 0.00000 0.00000 0.00000 0.34708 R5 0.00000 0.00000 0.00000 0.00000 1.34659 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.05001 A8 0.00000 0.00000 0.05001 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00230 D4 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05001 0.05001 0.05089 0.05826 0.08522 Eigenvalues --- 0.16000 0.16000 0.34708 0.34708 0.34708 Eigenvalues --- 0.37307 1.34659 RFO step: Lambda=-2.50670965D-03 EMin= 5.00052076D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02183621 RMS(Int)= 0.00024621 Iteration 2 RMS(Cart)= 0.00015128 RMS(Int)= 0.00018925 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018925 ClnCor: largest displacement from symmetrization is 1.74D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75386 -0.02244 0.00000 -0.05975 -0.05975 2.69411 R2 2.06151 -0.00123 0.00000 -0.00352 -0.00338 2.05813 R3 2.06151 -0.00123 0.00000 -0.00352 -0.00338 2.05813 R4 2.06151 -0.00123 0.00000 -0.00352 -0.00338 2.05813 R5 2.17294 0.03436 0.00000 0.02547 0.02547 2.19841 A1 1.92222 -0.00064 0.00000 -0.01593 -0.01582 1.90640 A2 1.92222 -0.00100 0.00000 -0.01629 -0.01582 1.90640 A3 1.92222 -0.00195 0.00000 -0.01666 -0.01582 1.90640 A4 1.89890 0.00030 0.00000 0.01621 0.01594 1.91484 A5 1.89890 0.00159 0.00000 0.01693 0.01594 1.91484 A6 1.89890 0.00179 0.00000 0.01692 0.01594 1.91484 A7 3.14159 0.00001 0.00000 0.00025 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.10845 0.00122 0.00000 0.01940 0.01925 -2.08920 D2 2.10845 -0.00098 0.00000 -0.01917 -0.01925 2.08920 D3 -2.10845 0.00130 0.00000 0.01963 0.01925 -2.08920 D4 2.06630 0.00229 0.00000 0.03879 0.03850 2.10479 Item Value Threshold Converged? Maximum Force 0.034360 0.000450 NO RMS Force 0.010027 0.000300 NO Maximum Displacement 0.060388 0.001800 NO RMS Displacement 0.021646 0.001200 NO Predicted change in Energy=-1.266750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000340 2 7 0 -0.000000 0.000000 1.425324 3 6 0 0.000000 0.000000 2.588672 4 1 0 0.000249 1.028354 -0.359033 5 1 0 0.890456 -0.514393 -0.359033 6 1 0 -0.890706 -0.513961 -0.359033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425664 0.000000 3 C 2.589011 1.163348 0.000000 4 H 1.089116 2.059477 3.121935 0.000000 5 H 1.089116 2.059477 3.121935 1.781162 0.000000 6 H 1.089116 2.059477 3.121935 1.781162 1.781162 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(C1N1C1),X(H3)] New FWG=C03V [C3(C1N1C1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.110802 2 7 0 0.000000 0.000000 0.314862 3 6 0 0.000000 0.000000 1.478210 4 1 0 -0.000000 1.028354 -1.469495 5 1 0 0.890581 -0.514177 -1.469495 6 1 0 -0.890581 -0.514177 -1.469495 --------------------------------------------------------------------- Rotational constants (GHZ): 158.0611859 10.0920088 10.0920088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.1364740399 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 99 RedAO= T EigKep= 5.44D-04 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385715/Gau-221387.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.707107 0.000000 -0.000000 0.707107 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) 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=27156593. 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) = -132.760891531 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0040 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 0.004365443 2 7 -0.000000000 0.000000000 -0.004524358 3 6 -0.000000000 -0.000000000 0.003714364 4 1 0.000000008 0.000031764 -0.001185150 5 1 0.000027504 -0.000015888 -0.001185150 6 1 -0.000027512 -0.000015875 -0.001185150 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524358 RMS 0.001787925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714364 RMS 0.001034485 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.28D-03 DEPred=-1.27D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 5.0454D-01 2.7428D-01 Trust test= 1.01D+00 RLast= 9.14D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36106 R2 0.00387 0.34763 R3 0.00387 0.00055 0.34763 R4 0.00387 0.00055 0.00055 0.34763 R5 0.04156 -0.00420 -0.00418 -0.00418 1.24993 A1 -0.01508 -0.00061 -0.00061 -0.00061 0.02415 A2 -0.01067 -0.00027 -0.00027 -0.00027 0.01790 A3 0.00090 0.00061 0.00061 0.00061 0.00151 A4 0.01962 0.00095 0.00095 0.00095 -0.03060 A5 0.00376 -0.00026 -0.00026 -0.00026 -0.00814 A6 0.00135 -0.00045 -0.00044 -0.00044 -0.00472 A7 -0.00012 -0.00001 -0.00001 -0.00001 0.00017 A8 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 -0.01453 -0.00112 -0.00112 -0.00112 0.02054 D2 0.01176 0.00091 0.00091 0.00091 -0.01661 D3 -0.01567 -0.00121 -0.00121 -0.00121 0.02216 D4 -0.02743 -0.00211 -0.00211 -0.00211 0.03877 A1 A2 A3 A4 A5 A1 0.15772 A2 -0.00210 0.15819 A3 -0.00162 -0.00107 0.16039 A4 0.00248 0.00240 0.00219 0.15742 A5 0.00182 0.00137 0.00020 -0.00229 0.15933 A6 0.00172 0.00122 -0.00011 -0.00224 -0.00043 A7 -0.00000 -0.00001 -0.00001 0.00000 0.00001 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00057 -0.00092 -0.00183 0.00023 0.00148 D2 0.00046 0.00074 0.00148 -0.00018 -0.00119 D3 -0.00062 -0.00099 -0.00197 0.00025 0.00159 D4 -0.00107 -0.00173 -0.00345 0.00042 0.00278 A6 A7 A8 D1 D2 A6 0.15985 A7 0.00001 0.05001 A8 -0.00000 0.00000 0.05001 D1 0.00167 0.00001 -0.00000 0.00348 D2 -0.00135 -0.00001 0.00000 -0.00096 0.00308 D3 0.00180 0.00001 -0.00000 0.00127 -0.00103 D4 0.00314 0.00002 -0.00000 0.00222 -0.00181 D3 D4 D3 0.00366 D4 0.00239 0.00650 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05001 0.05001 0.05181 0.06104 0.08699 Eigenvalues --- 0.16000 0.16207 0.34525 0.34708 0.34708 Eigenvalues --- 0.36410 1.25231 RFO step: Lambda=-6.32313415D-05 EMin= 5.00051527D-02 Quartic linear search produced a step of 0.01218. Iteration 1 RMS(Cart)= 0.00388234 RMS(Int)= 0.00004476 Iteration 2 RMS(Cart)= 0.00002604 RMS(Int)= 0.00003419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003419 ClnCor: largest displacement from symmetrization is 1.93D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69411 -0.00081 -0.00073 -0.00324 -0.00397 2.69015 R2 2.05813 0.00042 -0.00004 0.00117 0.00111 2.05924 R3 2.05813 0.00042 -0.00004 0.00117 0.00111 2.05924 R4 2.05813 0.00042 -0.00004 0.00117 0.00111 2.05924 R5 2.19841 0.00371 0.00031 0.00324 0.00355 2.20196 A1 1.90640 0.00025 -0.00019 0.00678 0.00663 1.91304 A2 1.90640 0.00039 -0.00019 0.00685 0.00663 1.91304 A3 1.90640 0.00077 -0.00019 0.00693 0.00663 1.91304 A4 1.91484 -0.00010 0.00019 -0.00669 -0.00662 1.90822 A5 1.91484 -0.00061 0.00019 -0.00684 -0.00662 1.90822 A6 1.91484 -0.00069 0.00019 -0.00684 -0.00662 1.90822 A7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D1 -2.08920 -0.00049 0.00023 -0.00843 -0.00813 -2.09733 D2 2.08920 0.00040 -0.00023 0.00838 0.00813 2.09733 D3 -2.08920 -0.00053 0.00023 -0.00847 -0.00813 -2.09733 D4 2.10479 -0.00093 0.00047 -0.01685 -0.01627 2.08852 Item Value Threshold Converged? Maximum Force 0.003714 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.007398 0.001800 NO RMS Displacement 0.003868 0.001200 NO Predicted change in Energy=-3.139671D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.003575 2 7 0 -0.000000 0.000000 1.427141 3 6 0 -0.000000 0.000000 2.592368 4 1 0 0.000249 1.026506 -0.362126 5 1 0 0.888855 -0.513468 -0.362126 6 1 0 -0.889104 -0.513037 -0.362126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.423566 0.000000 3 C 2.588793 1.165227 0.000000 4 H 1.089702 2.062811 3.127738 0.000000 5 H 1.089702 2.062811 3.127738 1.777960 0.000000 6 H 1.089702 2.062811 3.127738 1.777960 1.777960 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.109119 2 7 0 0.000000 0.000000 0.314447 3 6 0 0.000000 0.000000 1.479674 4 1 0 -0.000000 1.026506 -1.474820 5 1 0 0.888980 -0.513253 -1.474820 6 1 0 -0.888980 -0.513253 -1.474820 --------------------------------------------------------------------- Rotational constants (GHZ): 158.6310542 10.0836031 10.0836031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.1117788603 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 99 RedAO= T EigKep= 5.45D-04 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385715/Gau-221387.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=27156593. 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) = -132.760929046 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0041 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 0.001416704 2 7 -0.000000000 -0.000000000 -0.000293079 3 6 -0.000000000 -0.000000000 -0.000248445 4 1 0.000000023 0.000095230 -0.000291727 5 1 0.000082460 -0.000047635 -0.000291727 6 1 -0.000082483 -0.000047595 -0.000291727 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416704 RMS 0.000367967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000541524 RMS 0.000190414 Search for a local minimum. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.75D-05 DEPred=-3.14D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-02 DXNew= 5.0454D-01 8.2620D-02 Trust test= 1.19D+00 RLast= 2.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34633 R2 0.00855 0.34615 R3 0.00854 -0.00094 0.34615 R4 0.00854 -0.00094 -0.00094 0.34615 R5 0.06424 -0.01242 -0.01241 -0.01241 1.36069 A1 0.00455 -0.00664 -0.00664 -0.00664 -0.03792 A2 0.00731 -0.00583 -0.00583 -0.00583 -0.03411 A3 0.01449 -0.00369 -0.00369 -0.00369 -0.02395 A4 -0.00180 0.00749 0.00749 0.00749 0.04240 A5 -0.01163 0.00455 0.00456 0.00456 0.02835 A6 -0.01314 0.00411 0.00411 0.00411 0.02633 A7 -0.00011 -0.00001 -0.00001 -0.00001 0.00016 A8 -0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00925 -0.00263 -0.00263 -0.00263 -0.01251 D2 0.00744 0.00214 0.00214 0.00214 0.01064 D3 -0.00987 -0.00286 -0.00286 -0.00286 -0.01410 D4 -0.01731 -0.00500 -0.00500 -0.00500 -0.02473 A1 A2 A3 A4 A5 A1 0.13842 A2 -0.02081 0.14025 A3 -0.01881 -0.01696 0.14793 A4 0.02236 0.02192 0.02077 0.13720 A5 0.01961 0.01809 0.01406 -0.02122 0.14431 A6 0.01920 0.01751 0.01305 -0.02098 -0.01486 A7 -0.00001 -0.00001 -0.00002 0.00001 0.00002 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00219 -0.00322 -0.00594 0.00108 0.00482 D2 0.00172 0.00258 0.00484 -0.00081 -0.00391 D3 -0.00240 -0.00353 -0.00649 0.00120 0.00527 D4 -0.00413 -0.00611 -0.01133 0.00201 0.00918 A6 A7 A8 D1 D2 A6 0.14606 A7 0.00002 0.05001 A8 -0.00000 0.00000 0.05001 D1 0.00538 0.00001 0.00000 0.00584 D2 -0.00437 -0.00001 -0.00000 -0.00293 0.00472 D3 0.00588 0.00001 0.00000 0.00385 -0.00319 D4 0.01026 0.00001 0.00000 0.00678 -0.00561 D3 D4 D3 0.00649 D4 0.00738 0.01529 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04748 0.05001 0.05001 0.05422 0.08602 Eigenvalues --- 0.15764 0.16000 0.33027 0.34708 0.34708 Eigenvalues --- 0.36090 1.36549 RFO step: Lambda=-1.83352559D-06 EMin= 4.74791648D-02 Quartic linear search produced a step of 0.23007. Iteration 1 RMS(Cart)= 0.00091902 RMS(Int)= 0.00001035 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000999 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000999 ClnCor: largest displacement from symmetrization is 8.79D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69015 -0.00054 -0.00091 -0.00143 -0.00235 2.68780 R2 2.05924 0.00019 0.00025 0.00041 0.00067 2.05991 R3 2.05924 0.00019 0.00025 0.00041 0.00067 2.05991 R4 2.05924 0.00019 0.00025 0.00041 0.00067 2.05991 R5 2.20196 -0.00025 0.00082 -0.00075 0.00007 2.20203 A1 1.91304 0.00006 0.00153 0.00042 0.00196 1.91499 A2 1.91304 0.00009 0.00153 0.00043 0.00196 1.91499 A3 1.91304 0.00017 0.00153 0.00043 0.00196 1.91499 A4 1.90822 -0.00002 -0.00152 -0.00042 -0.00197 1.90625 A5 1.90822 -0.00014 -0.00152 -0.00044 -0.00197 1.90625 A6 1.90822 -0.00015 -0.00152 -0.00044 -0.00197 1.90625 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 -2.09733 -0.00011 -0.00187 -0.00052 -0.00238 -2.09971 D2 2.09733 0.00009 0.00187 0.00052 0.00238 2.09971 D3 -2.09733 -0.00012 -0.00187 -0.00052 -0.00238 -2.09971 D4 2.08852 -0.00020 -0.00374 -0.00104 -0.00476 2.08376 Item Value Threshold Converged? Maximum Force 0.000542 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.002781 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.290549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 0.005047 2 7 0 -0.000000 0.000000 1.427371 3 6 0 -0.000000 0.000000 2.592635 4 1 0 0.000249 1.026121 -0.362781 5 1 0 0.888522 -0.513276 -0.362781 6 1 0 -0.888771 -0.512845 -0.362781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.422324 0.000000 3 C 2.587588 1.165264 0.000000 4 H 1.090055 2.063387 3.128483 0.000000 5 H 1.090055 2.063387 3.128483 1.777293 0.000000 6 H 1.090055 2.063387 3.128483 1.777293 1.777293 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.108105 2 7 0 0.000000 0.000000 0.314219 3 6 0 0.000000 0.000000 1.479483 4 1 0 -0.000000 1.026121 -1.475933 5 1 0 0.888646 -0.513060 -1.475933 6 1 0 -0.888646 -0.513060 -1.475933 --------------------------------------------------------------------- Rotational constants (GHZ): 158.7501210 10.0891835 10.0891835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.1234946216 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 99 RedAO= T EigKep= 5.44D-04 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385715/Gau-221387.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=27156593. 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) = -132.760931518 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0041 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 0.000128166 2 7 -0.000000000 -0.000000000 0.000254669 3 6 -0.000000000 -0.000000000 -0.000315943 4 1 0.000000001 0.000005688 -0.000022298 5 1 0.000004925 -0.000002845 -0.000022298 6 1 -0.000004927 -0.000002843 -0.000022298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315943 RMS 0.000100745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315943 RMS 0.000078604 Search for a local minimum. Step number 4 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.47D-06 DEPred=-2.29D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-03 DXNew= 5.0454D-01 2.5042D-02 Trust test= 1.08D+00 RLast= 8.35D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34187 R2 0.01037 0.34562 R3 0.01036 -0.00147 0.34562 R4 0.01036 -0.00147 -0.00147 0.34562 R5 0.03957 0.00153 0.00155 0.00155 1.35525 A1 -0.00078 -0.00850 -0.00851 -0.00851 -0.02101 A2 0.00348 -0.00748 -0.00748 -0.00748 -0.01677 A3 0.01468 -0.00479 -0.00479 -0.00479 -0.00547 A4 0.00504 0.00962 0.00962 0.00962 0.02587 A5 -0.01032 0.00593 0.00594 0.00594 0.01029 A6 -0.01263 0.00537 0.00537 0.00537 0.00802 A7 -0.00012 -0.00001 -0.00001 -0.00001 0.00016 A8 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D1 -0.01433 -0.00330 -0.00330 -0.00330 -0.01423 D2 0.01174 0.00265 0.00265 0.00265 0.01201 D3 -0.01554 -0.00356 -0.00356 -0.00356 -0.01585 D4 -0.02729 -0.00621 -0.00621 -0.00621 -0.02786 A1 A2 A3 A4 A5 A1 0.13636 A2 -0.02308 0.13789 A3 -0.02161 -0.01954 0.14589 A4 0.02425 0.02414 0.02384 0.13562 A5 0.02223 0.02062 0.01638 -0.02397 0.14184 A6 0.02192 0.02009 0.01526 -0.02391 -0.01728 A7 -0.00001 -0.00001 -0.00002 0.00000 0.00001 A8 0.00000 0.00000 -0.00000 -0.00000 0.00000 D1 -0.00147 -0.00288 -0.00658 -0.00004 0.00504 D2 0.00113 0.00228 0.00532 0.00012 -0.00406 D3 -0.00163 -0.00315 -0.00716 -0.00002 0.00549 D4 -0.00275 -0.00543 -0.01248 -0.00014 0.00954 A6 A7 A8 D1 D2 A6 0.14372 A7 0.00001 0.05001 A8 0.00000 -0.00000 0.05001 D1 0.00581 0.00001 0.00000 0.00708 D2 -0.00469 -0.00001 -0.00000 -0.00392 0.00552 D3 0.00632 0.00001 0.00000 0.00517 -0.00425 D4 0.01100 0.00002 0.00000 0.00909 -0.00746 D3 D4 D3 0.00790 D4 0.00985 0.01961 ITU= 1 1 1 0 Eigenvalues --- 0.04577 0.05001 0.05001 0.05368 0.08578 Eigenvalues --- 0.15682 0.16000 0.32813 0.34708 0.34708 Eigenvalues --- 0.36143 1.35688 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.08318431D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09293 -0.09293 Iteration 1 RMS(Cart)= 0.00009521 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 5.75D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68780 -0.00006 -0.00022 -0.00002 -0.00024 2.68756 R2 2.05991 0.00001 0.00006 -0.00001 0.00005 2.05996 R3 2.05991 0.00001 0.00006 -0.00001 0.00005 2.05996 R4 2.05991 0.00001 0.00006 -0.00001 0.00005 2.05996 R5 2.20203 -0.00032 0.00001 -0.00024 -0.00023 2.20180 A1 1.91499 0.00000 0.00018 -0.00000 0.00018 1.91517 A2 1.91499 0.00001 0.00018 -0.00000 0.00018 1.91517 A3 1.91499 0.00001 0.00018 -0.00000 0.00018 1.91517 A4 1.90625 -0.00000 -0.00018 0.00000 -0.00018 1.90607 A5 1.90625 -0.00001 -0.00018 0.00000 -0.00018 1.90607 A6 1.90625 -0.00001 -0.00018 0.00000 -0.00018 1.90607 A7 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A8 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D1 -2.09971 -0.00001 -0.00022 0.00000 -0.00022 -2.09993 D2 2.09971 0.00001 0.00022 -0.00000 0.00022 2.09993 D3 -2.09971 -0.00001 -0.00022 0.00000 -0.00022 -2.09993 D4 2.08376 -0.00002 -0.00044 0.00000 -0.00044 2.08332 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-5.544919D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4223 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1653 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 109.721 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.721 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.721 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2203 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2203 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.2203 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.3047 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 120.3047 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -120.3047 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 119.3906 -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 0.005047 2 7 0 -0.000000 0.000000 1.427371 3 6 0 -0.000000 0.000000 2.592635 4 1 0 0.000249 1.026121 -0.362781 5 1 0 0.888522 -0.513276 -0.362781 6 1 0 -0.888771 -0.512845 -0.362781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.422324 0.000000 3 C 2.587588 1.165264 0.000000 4 H 1.090055 2.063387 3.128483 0.000000 5 H 1.090055 2.063387 3.128483 1.777293 0.000000 6 H 1.090055 2.063387 3.128483 1.777293 1.777293 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.108105 2 7 0 0.000000 0.000000 0.314219 3 6 0 0.000000 0.000000 1.479483 4 1 0 -0.000000 1.026121 -1.475933 5 1 0 0.888646 -0.513060 -1.475933 6 1 0 -0.888646 -0.513060 -1.475933 --------------------------------------------------------------------- Rotational constants (GHZ): 158.7501210 10.0891835 10.0891835 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35360 -10.24937 -10.20616 -0.96506 -0.78345 Alpha occ. eigenvalues -- -0.56579 -0.48631 -0.48631 -0.34939 -0.34939 Alpha occ. eigenvalues -- -0.31185 Alpha virt. eigenvalues -- -0.00826 0.00697 0.00697 0.03533 0.04803 Alpha virt. eigenvalues -- 0.04803 0.07037 0.09753 0.09753 0.11676 Alpha virt. eigenvalues -- 0.14564 0.14564 0.17365 0.19651 0.20125 Alpha virt. eigenvalues -- 0.20125 0.24330 0.31376 0.39185 0.39702 Alpha virt. eigenvalues -- 0.39702 0.46426 0.51672 0.51672 0.58849 Alpha virt. eigenvalues -- 0.58849 0.64792 0.64792 0.64817 0.68078 Alpha virt. eigenvalues -- 0.68078 0.78050 0.83252 0.86586 0.86586 Alpha virt. eigenvalues -- 0.93497 0.93497 0.96819 1.09959 1.12763 Alpha virt. eigenvalues -- 1.12763 1.22067 1.26109 1.27309 1.27309 Alpha virt. eigenvalues -- 1.40633 1.44655 1.53740 1.53740 1.77989 Alpha virt. eigenvalues -- 1.77989 1.85139 2.13239 2.13239 2.24259 Alpha virt. eigenvalues -- 2.33534 2.33534 2.44065 2.59288 2.59288 Alpha virt. eigenvalues -- 2.79647 2.79647 2.83407 3.08465 3.08465 Alpha virt. eigenvalues -- 3.26203 3.26203 3.30954 3.35061 3.35061 Alpha virt. eigenvalues -- 3.48634 3.55099 3.55099 3.78482 3.99206 Alpha virt. eigenvalues -- 3.99206 4.11661 4.19671 4.19671 4.81985 Alpha virt. eigenvalues -- 4.81985 5.00728 5.20392 5.20392 5.69860 Alpha virt. eigenvalues -- 23.90348 24.29237 35.56287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760568 0.322930 -0.089828 0.409781 0.409781 0.409781 2 N 0.322930 6.255415 0.397048 -0.033291 -0.033291 -0.033291 3 C -0.089828 0.397048 6.054629 -0.005432 -0.005432 -0.005432 4 H 0.409781 -0.033291 -0.005432 0.542334 -0.030711 -0.030711 5 H 0.409781 -0.033291 -0.005432 -0.030711 0.542334 -0.030711 6 H 0.409781 -0.033291 -0.005432 -0.030711 -0.030711 0.542334 Mulliken charges: 1 1 C -0.223013 2 N 0.124478 3 C -0.345554 4 H 0.148030 5 H 0.148030 6 H 0.148030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221076 2 N 0.124478 3 C -0.345554 Electronic spatial extent (au): = 153.3662 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.9319 Tot= 3.9319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0568 YY= -18.0568 ZZ= -21.8192 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2541 YY= 1.2541 ZZ= -2.5083 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7990 ZZZ= -20.9196 XYY= 0.0000 XXY= -0.7990 XXZ= -3.5126 XZZ= -0.0000 YZZ= -0.0000 YYZ= -3.5126 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.7867 YYYY= -25.7867 ZZZZ= -201.1257 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -1.2308 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -8.5956 XXZZ= -32.7950 YYZZ= -32.7950 XXYZ= 1.2308 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.012349462159D+01 E-N=-4.288252843236D+02 KE= 1.322184865065D+02 Symmetry A' KE= 1.270978490837D+02 Symmetry A" KE= 5.120637422810D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H3N1\ESSELMAN\10-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H3N acetoisonitrile\\0,1\C, 0.,0.0000000455,0.0050467918\N,0.,0.0000000455,1.4273707691\C,0.,0.000 0000455,2.5926351269\H,0.0002486335,1.0261205254,-0.3627811492\H,0.888 5220863,-0.5132755175,-0.3627811492\H,-0.8887707198,-0.5128448716,-0.3 627811492\\Version=ES64L-G16RevC.01\State=1-A1\HF=-132.7609315\RMSD=5. 788e-09\RMSF=1.007e-04\Dipole=0.,0.,-1.5469091\Quadrupole=0.9324254,0. 9324254,-1.8648507,0.,0.,0.\PG=C03V [C3(C1N1C1),3SGV(H1)]\\@ The archive entry for this job was punched. ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 2 minutes 7.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 10 19:30:19 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-1704971/385715/Gau-221387.chk" --------------------- C2H3N acetoisonitrile --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000455,0.0050467918 N,0,0.,0.0000000455,1.4273707691 C,0,0.,0.0000000455,2.5926351269 H,0,0.0002486335,1.0261205254,-0.3627811492 H,0,0.8885220863,-0.5132755175,-0.3627811492 H,0,-0.8887707198,-0.5128448716,-0.3627811492 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4223 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0901 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1653 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.721 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.721 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.721 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.2203 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.2203 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 109.2203 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -120.3047 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 120.3047 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -120.3047 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 119.3906 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 0.005047 2 7 0 -0.000000 0.000000 1.427371 3 6 0 -0.000000 0.000000 2.592635 4 1 0 0.000249 1.026121 -0.362781 5 1 0 0.888522 -0.513276 -0.362781 6 1 0 -0.888771 -0.512845 -0.362781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.422324 0.000000 3 C 2.587588 1.165264 0.000000 4 H 1.090055 2.063387 3.128483 0.000000 5 H 1.090055 2.063387 3.128483 1.777293 0.000000 6 H 1.090055 2.063387 3.128483 1.777293 1.777293 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.108105 2 7 0 0.000000 0.000000 0.314219 3 6 0 0.000000 0.000000 1.479483 4 1 0 0.000000 1.026121 -1.475933 5 1 0 0.888646 -0.513060 -1.475933 6 1 0 -0.888646 -0.513060 -1.475933 --------------------------------------------------------------------- Rotational constants (GHZ): 158.7501210 10.0891835 10.0891835 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 74 symmetry adapted cartesian basis functions of A' symmetry. There are 31 symmetry adapted cartesian basis functions of A" symmetry. There are 68 symmetry adapted basis functions of A' symmetry. There are 31 symmetry adapted basis functions of A" symmetry. 99 basis functions, 150 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.1234946216 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 99 RedAO= T EigKep= 5.44D-04 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385715/Gau-221387.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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=27156593. 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) = -132.760931518 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 99 NBasis= 99 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 99 NOA= 11 NOB= 11 NVA= 88 NVB= 88 **** Warning!!: The largest alpha MO coefficient is 0.16144990D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=27106249. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.45D-15 6.67D-09 XBig12= 3.44D+01 3.25D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.45D-15 6.67D-09 XBig12= 1.84D+01 1.76D+00. 15 vectors produced by pass 2 Test12= 6.45D-15 6.67D-09 XBig12= 2.70D-01 1.52D-01. 15 vectors produced by pass 3 Test12= 6.45D-15 6.67D-09 XBig12= 6.89D-04 6.18D-03. 15 vectors produced by pass 4 Test12= 6.45D-15 6.67D-09 XBig12= 1.45D-06 2.70D-04. 11 vectors produced by pass 5 Test12= 6.45D-15 6.67D-09 XBig12= 1.76D-09 1.01D-05. 5 vectors produced by pass 6 Test12= 6.45D-15 6.67D-09 XBig12= 3.10D-12 4.15D-07. 1 vectors produced by pass 7 Test12= 6.45D-15 6.67D-09 XBig12= 3.70D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 1.26D-15 Solved reduced A of dimension 92 with 15 vectors. Isotropic polarizability for W= 0.000000 29.75 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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35360 -10.24937 -10.20616 -0.96506 -0.78345 Alpha occ. eigenvalues -- -0.56579 -0.48631 -0.48631 -0.34939 -0.34939 Alpha occ. eigenvalues -- -0.31185 Alpha virt. eigenvalues -- -0.00826 0.00697 0.00697 0.03533 0.04803 Alpha virt. eigenvalues -- 0.04803 0.07037 0.09753 0.09753 0.11676 Alpha virt. eigenvalues -- 0.14564 0.14564 0.17365 0.19651 0.20125 Alpha virt. eigenvalues -- 0.20125 0.24330 0.31376 0.39185 0.39702 Alpha virt. eigenvalues -- 0.39702 0.46426 0.51672 0.51672 0.58849 Alpha virt. eigenvalues -- 0.58849 0.64792 0.64792 0.64817 0.68078 Alpha virt. eigenvalues -- 0.68078 0.78050 0.83252 0.86586 0.86586 Alpha virt. eigenvalues -- 0.93497 0.93497 0.96819 1.09959 1.12763 Alpha virt. eigenvalues -- 1.12763 1.22067 1.26109 1.27309 1.27309 Alpha virt. eigenvalues -- 1.40633 1.44655 1.53740 1.53740 1.77989 Alpha virt. eigenvalues -- 1.77989 1.85139 2.13239 2.13239 2.24259 Alpha virt. eigenvalues -- 2.33534 2.33534 2.44065 2.59288 2.59288 Alpha virt. eigenvalues -- 2.79647 2.79647 2.83407 3.08465 3.08465 Alpha virt. eigenvalues -- 3.26203 3.26203 3.30954 3.35061 3.35061 Alpha virt. eigenvalues -- 3.48634 3.55099 3.55099 3.78482 3.99206 Alpha virt. eigenvalues -- 3.99206 4.11661 4.19671 4.19671 4.81985 Alpha virt. eigenvalues -- 4.81985 5.00728 5.20392 5.20392 5.69860 Alpha virt. eigenvalues -- 23.90348 24.29237 35.56287 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.760568 0.322930 -0.089828 0.409781 0.409781 0.409781 2 N 0.322930 6.255415 0.397048 -0.033291 -0.033291 -0.033291 3 C -0.089828 0.397048 6.054630 -0.005432 -0.005432 -0.005432 4 H 0.409781 -0.033291 -0.005432 0.542334 -0.030711 -0.030711 5 H 0.409781 -0.033291 -0.005432 -0.030711 0.542334 -0.030711 6 H 0.409781 -0.033291 -0.005432 -0.030711 -0.030711 0.542334 Mulliken charges: 1 1 C -0.223013 2 N 0.124478 3 C -0.345554 4 H 0.148030 5 H 0.148030 6 H 0.148030 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221076 2 N 0.124478 3 C -0.345554 APT charges: 1 1 C 0.378871 2 N -0.487241 3 C 0.068380 4 H 0.013329 5 H 0.013329 6 H 0.013329 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.418860 2 N -0.487241 3 C 0.068380 Electronic spatial extent (au): = 153.3662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9319 Tot= 3.9319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0568 YY= -18.0568 ZZ= -21.8192 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2541 YY= 1.2541 ZZ= -2.5083 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7990 ZZZ= -20.9196 XYY= 0.0000 XXY= -0.7990 XXZ= -3.5126 XZZ= 0.0000 YZZ= -0.0000 YYZ= -3.5126 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.7867 YYYY= -25.7867 ZZZZ= -201.1256 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -1.2308 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -8.5956 XXZZ= -32.7950 YYZZ= -32.7950 XXYZ= 1.2308 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 6.012349462159D+01 E-N=-4.288252866432D+02 KE= 1.322184874696D+02 Symmetry A' KE= 1.270978498282D+02 Symmetry A" KE= 5.120637641469D+00 Exact polarizability: 24.090 -0.000 24.090 -0.000 0.000 41.059 Approx polarizability: 32.841 -0.000 32.841 -0.000 0.000 58.767 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 --- -10.3260 -0.0080 -0.0075 0.0007 10.6081 10.6165 Low frequencies --- 259.2505 259.2510 945.6240 Diagonal vibrational polarizability: 0.3255976 0.3256015 1.2618222 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 E E A1 Frequencies -- 259.2493 259.2498 945.6240 Red. masses -- 5.2185 5.2185 5.8892 Frc consts -- 0.2066 0.2066 3.1027 IR Inten -- 0.4153 0.4153 13.8742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.00 0.00 0.00 -0.13 0.00 -0.00 0.00 0.51 2 7 0.46 0.00 -0.00 -0.00 0.46 -0.00 0.00 -0.00 -0.22 3 6 -0.33 -0.00 -0.00 0.00 -0.33 -0.00 -0.00 0.00 -0.36 4 1 -0.30 -0.00 -0.00 0.00 -0.31 -0.50 0.00 -0.02 0.43 5 1 -0.31 0.00 -0.43 0.00 -0.31 0.25 -0.01 0.01 0.43 6 1 -0.31 -0.00 0.43 -0.00 -0.31 0.25 0.01 0.01 0.43 4 5 6 E E A1 Frequencies -- 1147.0988 1147.0990 1454.4044 Red. masses -- 1.3202 1.3202 1.1698 Frc consts -- 1.0235 1.0235 1.4579 IR Inten -- 0.0666 0.0666 4.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 -0.00 0.00 -0.15 0.00 -0.00 0.00 -0.12 2 7 -0.08 -0.00 0.00 -0.00 0.08 -0.00 -0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 4 1 -0.37 -0.00 -0.00 -0.00 0.12 0.71 0.00 0.22 0.53 5 1 -0.18 -0.11 -0.61 0.11 0.31 -0.35 0.19 -0.11 0.53 6 1 -0.18 0.11 0.61 -0.11 0.31 -0.35 -0.19 -0.11 0.53 7 8 9 E E A1 Frequencies -- 1491.4954 1491.4955 2231.2186 Red. masses -- 1.0364 1.0364 12.3209 Frc consts -- 1.3584 1.3584 36.1390 IR Inten -- 11.9377 11.9379 137.4622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 0.00 0.00 -0.05 -0.00 -0.00 -0.00 -0.09 2 7 -0.02 -0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.69 3 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.68 4 1 0.69 -0.00 -0.00 -0.00 -0.16 -0.39 0.00 -0.06 -0.12 5 1 0.05 0.37 -0.34 0.37 0.48 0.20 -0.05 0.03 -0.12 6 1 0.05 -0.37 0.34 -0.37 0.48 0.20 0.05 0.03 -0.12 10 11 12 A1 E E Frequencies -- 3048.6029 3118.9905 3118.9906 Red. masses -- 1.0304 1.1049 1.1049 Frc consts -- 5.6423 6.3330 6.3330 IR Inten -- 16.3100 4.8954 4.8954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.09 -0.00 0.00 0.00 -0.09 0.00 2 7 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 0.55 -0.19 -0.02 0.00 -0.00 0.00 0.77 -0.27 5 1 0.47 -0.27 -0.19 0.57 -0.34 -0.23 -0.34 0.18 0.13 6 1 -0.47 -0.27 -0.19 0.57 0.34 0.23 0.34 0.18 0.13 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 41.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.368440 178.878816 178.878816 X 0.000000 0.922974 0.384862 Y 0.000000 -0.384862 0.922974 Z 1.000000 -0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.61880 0.48420 0.48420 Rotational constants (GHZ): 158.75012 10.08918 10.08918 Zero-point vibrational energy 117913.0 (Joules/Mol) 28.18189 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 373.00 373.00 1360.54 1650.42 1650.42 (Kelvin) 2092.56 2145.93 2145.93 3210.23 4386.26 4487.53 4487.53 Zero-point correction= 0.044911 (Hartree/Particle) Thermal correction to Energy= 0.048794 Thermal correction to Enthalpy= 0.049738 Thermal correction to Gibbs Free Energy= 0.021707 Sum of electronic and zero-point Energies= -132.716021 Sum of electronic and thermal Energies= -132.712138 Sum of electronic and thermal Enthalpies= -132.711194 Sum of electronic and thermal Free Energies= -132.739225 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.618 10.628 58.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 18.342 Vibrational 28.841 4.666 3.592 Vibration 1 0.668 1.747 1.667 Vibration 2 0.668 1.747 1.667 Q Log10(Q) Ln(Q) Total Bot 0.103657D-09 -9.984401 -22.989933 Total V=0 0.471052D+11 10.673069 24.575649 Vib (Bot) 0.440975D-20 -20.355586 -46.870469 Vib (Bot) 1 0.749484D+00 -0.125238 -0.288371 Vib (Bot) 2 0.749482D+00 -0.125239 -0.288373 Vib (V=0) 0.200394D+01 0.301884 0.695113 Vib (V=0) 1 0.140096D+01 0.146425 0.337156 Vib (V=0) 2 0.140096D+01 0.146425 0.337155 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103288D+08 7.014051 16.150450 Rotational 0.227580D+04 3.357134 7.730086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 0.000128139 2 7 0.000000000 -0.000000000 0.000254658 3 6 -0.000000000 -0.000000000 -0.000315909 4 1 0.000000001 0.000005691 -0.000022296 5 1 0.000004928 -0.000002847 -0.000022296 6 1 -0.000004929 -0.000002844 -0.000022296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315909 RMS 0.000100736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315909 RMS 0.000078595 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35142 R2 0.01185 0.33967 R3 0.01185 0.00345 0.33967 R4 0.01185 0.00345 0.00345 0.33967 R5 -0.00353 -0.00308 -0.00308 -0.00308 1.12049 A1 0.00603 0.00046 -0.00042 -0.00168 -0.00027 A2 0.00943 0.00024 0.00141 -0.00421 -0.00042 A3 0.01840 -0.00316 -0.00330 0.00145 -0.00083 A4 -0.00257 0.00350 0.00360 -0.00640 0.00012 A5 -0.01487 0.00607 -0.00677 0.00475 0.00067 A6 -0.01673 -0.00709 0.00551 0.00614 0.00075 A7 0.00000 -0.00015 0.00007 0.00007 0.00000 A8 0.00000 0.00000 0.00006 -0.00006 -0.00000 D1 -0.01159 -0.00288 -0.00257 0.00861 0.00052 D2 0.00948 0.00239 -0.00673 0.00176 -0.00043 D3 -0.01250 0.00603 -0.00311 0.00048 0.00056 D4 -0.02197 0.00365 0.00362 -0.00128 0.00099 A1 A2 A3 A4 A5 A1 0.02613 A2 -0.01035 0.05036 A3 -0.01857 -0.03347 0.09831 A4 -0.00970 -0.00239 0.02556 0.03657 A5 -0.01335 0.02724 -0.04177 -0.02203 0.07471 A6 0.02588 -0.03145 -0.03049 -0.02813 -0.02454 A7 -0.00275 0.00171 0.00220 0.00138 0.00131 A8 0.00005 0.00159 -0.00227 -0.00094 0.00160 D1 -0.01969 -0.01671 0.02749 -0.00927 0.01331 D2 0.01239 -0.01636 0.01166 -0.00986 0.00424 D3 0.00807 -0.02178 -0.00037 0.00467 0.00739 D4 -0.00432 -0.00542 -0.01203 0.01453 0.00314 A6 A7 A8 D1 D2 A6 0.08906 A7 -0.00387 0.03867 A8 -0.00003 0.00000 0.00956 D1 0.00496 0.00147 -0.00045 0.04014 D2 -0.00214 -0.00121 -0.00034 0.00094 0.02498 D3 0.00215 -0.00106 -0.00054 0.00057 0.01424 D4 0.00429 0.00015 -0.00020 -0.00037 -0.01073 D3 D4 D3 0.02561 D4 0.01137 0.02210 ITU= 0 Eigenvalues --- 0.00948 0.03808 0.04602 0.05524 0.07918 Eigenvalues --- 0.13857 0.16040 0.33257 0.33722 0.33728 Eigenvalues --- 0.37254 1.12055 Angle between quadratic step and forces= 61.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010181 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.04D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68780 -0.00006 0.00000 -0.00026 -0.00026 2.68754 R2 2.05991 0.00001 0.00000 0.00005 0.00005 2.05996 R3 2.05991 0.00001 0.00000 0.00005 0.00005 2.05996 R4 2.05991 0.00001 0.00000 0.00005 0.00005 2.05996 R5 2.20203 -0.00032 0.00000 -0.00028 -0.00028 2.20175 A1 1.91499 0.00000 0.00000 0.00018 0.00018 1.91517 A2 1.91499 0.00001 0.00000 0.00018 0.00018 1.91517 A3 1.91499 0.00001 0.00000 0.00018 0.00018 1.91517 A4 1.90625 -0.00000 0.00000 -0.00018 -0.00018 1.90608 A5 1.90625 -0.00001 0.00000 -0.00018 -0.00018 1.90608 A6 1.90625 -0.00001 0.00000 -0.00018 -0.00018 1.90608 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.09971 -0.00001 0.00000 -0.00021 -0.00021 -2.09993 D2 2.09971 0.00001 0.00000 0.00021 0.00021 2.09993 D3 -2.09971 -0.00001 0.00000 -0.00021 -0.00021 -2.09993 D4 2.08376 -0.00002 0.00000 -0.00043 -0.00043 2.08333 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-6.379956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4223 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1653 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 109.721 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.721 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.721 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.2203 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.2203 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.2203 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.3047 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 120.3047 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -120.3047 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 119.3906 -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 0.154691D+01 0.393185D+01 0.131152D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.154691D+01 -0.393185D+01 -0.131152D+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 0.297462D+02 0.440793D+01 0.490449D+01 aniso 0.169687D+02 0.251450D+01 0.279775D+01 xx 0.240899D+02 0.356976D+01 0.397189D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.240900D+02 0.356978D+01 0.397191D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.115634D-03 0.171352D-04 0.190655D-04 zz 0.410586D+02 0.608426D+01 0.676965D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000009 -0.00953705 7 0.00000000 -0.00000009 -2.69733983 6 0.00000000 -0.00000009 -4.89937033 1 0.00046985 -1.93908676 0.68555702 1 1.67906340 0.96995015 0.68555702 1 -1.67953325 0.96913635 0.68555702 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.154691D+01 0.393185D+01 0.131152D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.154691D+01 0.393185D+01 0.131152D+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 0.297462D+02 0.440793D+01 0.490449D+01 aniso 0.169687D+02 0.251450D+01 0.279775D+01 xx 0.240899D+02 0.356976D+01 0.397189D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.240900D+02 0.356978D+01 0.397191D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.115634D-03 0.171352D-04 0.190655D-04 zz 0.410586D+02 0.608426D+01 0.676965D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H3N1\ESSELMAN\10-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H3N acetoisonitrile\\0,1\C,0.,0.0000000455,0.0050467918 \N,0.,0.0000000455,1.4273707691\C,0.,0.0000000455,2.5926351269\H,0.000 2486335,1.0261205254,-0.3627811492\H,0.8885220863,-0.5132755175,-0.362 7811492\H,-0.8887707198,-0.5128448716,-0.3627811492\\Version=ES64L-G16 RevC.01\State=1-A1\HF=-132.7609315\RMSD=1.267e-09\RMSF=1.007e-04\ZeroP oint=0.0449107\Thermal=0.0487936\ETot=-132.7121379\HTot=-132.7111937\G Tot=-132.7392248\Dipole=0.,0.,-1.5469095\DipoleDeriv=0.2801063,0.,0.,0 .,0.2801055,0.0000024,0.,0.0000022,0.5764027,-0.1425135,0.,0.,0.,-0.14 25143,-0.0000011,0.,0.0000016,-1.1766938,-0.2300407,0.,0.,0.,-0.230041 ,-0.0000003,0.,-0.0000025,0.6652226,0.1036731,-0.0000353,0.000015,-0.0 000353,-0.0420411,0.0621048,-0.0000021,-0.0086856,-0.0216442,-0.005582 ,0.063114,0.0537778,0.0631135,0.0672144,-0.0310657,-0.0075204,0.004344 3,-0.0216439,-0.0056432,-0.0630787,-0.0537928,-0.0630782,0.0672756,-0. 0310396,0.0075225,0.0043407,-0.0216439\Polar=24.0899177,0.,24.0900365, 0.,0.0001156,41.0586344\Quadrupole=0.9324251,0.9324251,-1.8648502,0.,0 .,0.\PG=C03V [C3(C1N1C1),3SGV(H1)]\NImag=0\\0.56609949,0.,0.56610005,0 .,-0.00000019,0.47524256,-0.06552527,0.,0.,0.07065057,0.,-0.06552519,- 0.00000033,0.,0.07065071,0.,0.00000012,-0.26221566,0.,0.00000022,1.478 96950,0.00731779,0.,0.,-0.01602872,0.,0.,0.00811834,0.,0.00731781,0.00 000005,0.,-0.01602875,-0.00000011,0.,0.00811835,0.,-0.00000004,-0.0029 2327,0.,0.00000003,-1.12402220,0.,0.00000004,1.12049169,-0.04823115,-0 .00005867,0.00001924,-0.00057260,0.00000204,0.00000116,0.00083111,-0.0 0000031,-0.00000061,0.04522392,-0.00005867,-0.29036381,0.07938540,0.00 000204,0.00784137,0.00477679,-0.00000031,-0.00043605,-0.00249932,0.000 06379,0.30850434,0.00001773,0.07316917,-0.07003454,0.00000868,0.035822 42,-0.03091053,-0.00000034,-0.00141248,0.00215123,-0.00002140,-0.08833 566,0.08936537,-0.22977973,0.10487577,0.06873996,0.00573618,-0.0036443 9,0.00413634,-0.00011900,0.00054885,-0.00216416,0.00138035,-0.00081830 ,-0.00170484,0.24262899,0.10487581,-0.10881518,-0.03970924,-0.00364440 ,0.00153268,-0.00238945,0.00054885,0.00051405,0.00125018,0.02531543,-0 .01277891,-0.00962128,-0.11403566,0.11109927,0.06335744,-0.03659991,-0 .07003454,0.03101877,-0.01791871,-0.03091054,-0.00122307,0.00070654,0. 00215125,-0.00918307,0.00333865,0.00471424,-0.07649022,0.04418637,0.08 936537,-0.22988135,-0.10481710,-0.06875919,0.00573971,0.00364236,-0.00 413750,-0.00011953,-0.00054854,0.00216476,0.00136847,0.00081145,0.0017 0018,-0.01984667,-0.01306001,-0.00747985,0.24273948,-0.10481714,-0.108 71356,-0.03967593,0.00364236,0.00152914,-0.00238745,-0.00054854,0.0005 1458,0.00124913,-0.02532229,-0.01276704,-0.00962210,0.01307372,0.00844 810,0.00628707,0.11397187,0.11098878,-0.06337517,-0.03656920,-0.070034 54,-0.03102745,-0.01790367,-0.03091054,0.00122342,0.00070595,0.0021512 5,0.00918469,0.00333420,0.00471424,0.00748290,0.00628345,0.00471424,0. 07651163,0.04414929,0.08936537\\0.,0.,-0.00012814,0.,0.,-0.00025466,0. ,0.,0.00031591,0.,-0.00000569,0.00002230,-0.00000493,0.00000285,0.0000 2230,0.00000493,0.00000284,0.00002230\\\@ The archive entry for this job was punched. AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 35.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 10 19:30:26 2026.