Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385441/Gau-66609.inp" -scrdir="/scratch/webmo-1704971/385441/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 66610. 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). 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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 6-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 acetonitrile ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.48756 0.39845 0. N 2.63279 0.70521 0. H -0.21801 -0.59034 0.88998 H -0.61685 0.89866 0. H -0.21801 -0.59034 -0.88998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(1,6) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 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) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 120.0 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= 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 6 0 1.487560 0.398454 0.000000 3 7 0 2.632788 0.705211 0.000000 4 1 0 -0.218015 -0.590341 0.889981 5 1 0 -0.616854 0.898661 0.000000 6 1 0 -0.218015 -0.590341 -0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 N 2.725600 1.185600 0.000000 4 H 1.090000 2.163046 3.255395 0.000000 5 H 1.090000 2.163046 3.255395 1.779963 0.000000 6 H 1.090000 2.163046 3.255395 1.779963 1.779963 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),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 -1.237691 2 6 0 0.000000 0.000000 0.302309 3 7 0 0.000000 0.000000 1.487909 4 1 0 0.000000 1.027662 -1.601024 5 1 0 0.889981 -0.513831 -1.601024 6 1 0 -0.889981 -0.513831 -1.601024 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742738 8.5264084 8.5264084 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 56.7186925963 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= 7.13D-05 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 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 (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-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) = -132.793037967 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.32647 -10.23700 -10.23108 -0.90439 -0.77491 Alpha occ. eigenvalues -- -0.51791 -0.46977 -0.46977 -0.37401 -0.33690 Alpha occ. eigenvalues -- -0.33690 Alpha virt. eigenvalues -- -0.01382 0.01190 0.01190 0.03445 0.04139 Alpha virt. eigenvalues -- 0.04139 0.07685 0.09205 0.09205 0.12358 Alpha virt. eigenvalues -- 0.13550 0.13550 0.15186 0.21017 0.22104 Alpha virt. eigenvalues -- 0.22104 0.23556 0.27864 0.39617 0.39617 Alpha virt. eigenvalues -- 0.41201 0.51116 0.51116 0.54313 0.54313 Alpha virt. eigenvalues -- 0.58522 0.63102 0.63102 0.65883 0.68630 Alpha virt. eigenvalues -- 0.70045 0.70045 0.77756 0.84588 0.85633 Alpha virt. eigenvalues -- 0.85633 0.95161 1.01048 1.01048 1.17299 Alpha virt. eigenvalues -- 1.17299 1.20862 1.23617 1.23617 1.36213 Alpha virt. eigenvalues -- 1.40240 1.65203 1.65203 1.79553 1.79553 Alpha virt. eigenvalues -- 1.80213 1.96564 2.11357 2.11914 2.11914 Alpha virt. eigenvalues -- 2.31400 2.32200 2.32200 2.58933 2.58933 Alpha virt. eigenvalues -- 2.76808 2.81439 2.81439 3.05395 3.12572 Alpha virt. eigenvalues -- 3.12572 3.25208 3.25208 3.27902 3.27902 Alpha virt. eigenvalues -- 3.43696 3.43696 3.47595 3.69099 3.99121 Alpha virt. eigenvalues -- 3.99121 4.04601 4.21021 4.21021 4.58663 Alpha virt. eigenvalues -- 4.79882 4.79882 5.08908 5.08908 5.54276 Alpha virt. eigenvalues -- 23.93153 24.01996 35.71339 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029415 0.135252 0.072465 0.408209 0.408209 0.408209 2 C 0.135252 5.262280 0.477732 -0.039365 -0.039365 -0.039365 3 N 0.072465 0.477732 6.716393 -0.001194 -0.001194 -0.001194 4 H 0.408209 -0.039365 -0.001194 0.524223 -0.026259 -0.026259 5 H 0.408209 -0.039365 -0.001194 -0.026259 0.524223 -0.026259 6 H 0.408209 -0.039365 -0.001194 -0.026259 -0.026259 0.524223 Mulliken charges: 1 1 C -0.461759 2 C 0.242832 3 N -0.263008 4 H 0.160645 5 H 0.160645 6 H 0.160645 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020177 2 C 0.242832 3 N -0.263008 Electronic spatial extent (au): = 171.1541 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.1495 Tot= 4.1495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9793 YY= -17.9793 ZZ= -20.8786 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9664 YY= 0.9664 ZZ= -1.9328 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.8313 ZZZ= -13.7614 XYY= 0.0000 XXY= -0.8313 XXZ= -2.3422 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.3422 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.5079 YYYY= -25.5079 ZZZZ= -195.9032 XXXY= 0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -1.4181 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5026 XXZZ= -33.3926 YYZZ= -33.3926 XXYZ= 1.4181 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 5.671869259632D+01 E-N=-4.220953572832D+02 KE= 1.319495871759D+02 Symmetry A' KE= 1.270624068438D+02 Symmetry A" KE= 4.887180332131D+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 0.035060855 0.009391300 -0.000000000 2 6 0.033852391 0.009067605 0.000000000 3 7 -0.073165774 -0.019597975 0.000000000 4 1 0.001402963 0.000433997 -0.000097378 5 1 0.001446602 0.000271077 -0.000000000 6 1 0.001402963 0.000433997 0.000097378 ------------------------------------------------------------------- Cartesian Forces: Max 0.073165774 RMS 0.021459879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075745040 RMS 0.020863106 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 0.28519 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 1.12405 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 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00235 D2 0.00000 0.00000 0.00000 0.00000 0.00235 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 0.00235 D4 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.04528 0.04528 0.05086 0.05718 0.08643 Eigenvalues --- 0.16000 0.16000 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 1.12405 RFO step: Lambda=-1.07164354D-02 EMin= 4.52788136D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05228370 RMS(Int)= 0.00005126 Iteration 2 RMS(Cart)= 0.00003005 RMS(Int)= 0.00003750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003750 ClnCor: largest displacement from symmetrization is 1.39D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.04070 0.00000 -0.13754 -0.13754 2.77264 R2 2.05980 -0.00060 0.00000 -0.00166 -0.00156 2.05824 R3 2.05980 -0.00060 0.00000 -0.00166 -0.00156 2.05824 R4 2.05980 -0.00060 0.00000 -0.00166 -0.00156 2.05824 R5 2.24046 -0.07575 0.00000 -0.06675 -0.06675 2.17371 A1 1.91063 -0.00031 0.00000 -0.00679 -0.00685 1.90378 A2 1.91063 -0.00048 0.00000 -0.00716 -0.00685 1.90378 A3 1.91063 -0.00094 0.00000 -0.00758 -0.00685 1.90378 A4 1.91063 0.00012 0.00000 0.00664 0.00680 1.91744 A5 1.91063 0.00075 0.00000 0.00744 0.00680 1.91744 A6 1.91063 0.00085 0.00000 0.00746 0.00680 1.91744 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 -2.09440 0.00059 0.00000 0.00864 0.00845 -2.08595 D2 2.09440 -0.00049 0.00000 -0.00841 -0.00845 2.08595 D3 -2.09440 0.00064 0.00000 0.00884 0.00845 -2.08595 D4 2.09440 0.00113 0.00000 0.01725 0.01689 2.11129 Item Value Threshold Converged? Maximum Force 0.075745 0.000450 NO RMS Force 0.020863 0.000300 NO Maximum Displacement 0.149289 0.001800 NO RMS Displacement 0.052145 0.001200 NO Predicted change in Energy=-5.487798D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025425 0.006810 -0.000000 2 6 0 1.442679 0.386432 0.000000 3 7 0 2.553788 0.684050 0.000000 4 1 0 -0.185299 -0.582451 0.891441 5 1 0 -0.584793 0.908993 0.000000 6 1 0 -0.185299 -0.582451 -0.891441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467216 0.000000 3 N 2.617494 1.150278 0.000000 4 H 1.089174 2.093732 3.146631 0.000000 5 H 1.089174 2.093732 3.146631 1.782882 0.000000 6 H 1.089174 2.093732 3.146631 1.782882 1.782882 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),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 -1.184442 2 6 0 -0.000000 0.000000 0.282774 3 7 0 -0.000000 0.000000 1.433052 4 1 0 0.000000 1.029347 -1.540453 5 1 0 0.891441 -0.514674 -1.540453 6 1 0 -0.891441 -0.514674 -1.540453 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7563553 9.2197809 9.2197809 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 58.5137228866 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= 5.21D-05 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385441/Gau-66610.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) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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) = -132.798927583 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0043 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 0.010280217 0.002753630 0.000000000 2 6 -0.002744495 -0.000735133 0.000000000 3 7 -0.001039682 -0.000278486 0.000000000 4 1 -0.002163184 -0.000588078 0.000014479 5 1 -0.002169672 -0.000563854 0.000000000 6 1 -0.002163184 -0.000588078 -0.000014479 ------------------------------------------------------------------- Cartesian Forces: Max 0.010280217 RMS 0.002764585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003917578 RMS 0.001324066 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= -5.89D-03 DEPred=-5.49D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D-01 4.6630D-01 Trust test= 1.07D+00 RLast= 1.55D-01 DXMaxT set to 4.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27067 R2 0.00281 0.34828 R3 0.00281 0.00015 0.34828 R4 0.00281 0.00015 0.00015 0.34828 R5 -0.01221 0.00594 0.00594 0.00594 1.13227 A1 -0.00131 0.00005 0.00005 0.00005 -0.00217 A2 0.00029 0.00010 0.00010 0.00010 0.00107 A3 0.00451 0.00026 0.00026 0.00026 0.00965 A4 0.00301 0.00002 0.00002 0.00002 0.00563 A5 -0.00279 -0.00019 -0.00019 -0.00019 -0.00615 A6 -0.00366 -0.00023 -0.00023 -0.00023 -0.00791 A7 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 -0.00540 -0.00020 -0.00020 -0.00020 -0.01097 D2 0.00447 0.00016 0.00016 0.00016 0.00908 D3 -0.00590 -0.00022 -0.00022 -0.00022 -0.01198 D4 -0.01036 -0.00038 -0.00038 -0.00038 -0.02106 A1 A2 A3 A4 A5 A1 0.15994 A2 -0.00002 0.16003 A3 0.00007 0.00017 0.16045 A4 0.00009 0.00008 0.00004 0.15990 A5 -0.00003 -0.00011 -0.00033 -0.00006 0.16024 A6 -0.00005 -0.00014 -0.00039 -0.00005 0.00029 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 -0.00011 -0.00018 -0.00035 0.00004 0.00028 D2 0.00009 0.00015 0.00029 -0.00003 -0.00023 D3 -0.00012 -0.00020 -0.00039 0.00005 0.00031 D4 -0.00022 -0.00034 -0.00068 0.00008 0.00054 A6 A7 A8 D1 D2 A6 0.16034 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00032 0.00000 0.00000 0.00257 D2 -0.00026 -0.00000 -0.00000 -0.00019 0.00250 D3 0.00035 0.00000 0.00000 0.00025 -0.00020 D4 0.00061 0.00000 0.00000 0.00043 -0.00036 D3 D4 D3 0.00262 D4 0.00047 0.00318 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04528 0.05093 0.05721 0.08717 Eigenvalues --- 0.16000 0.16003 0.27133 0.34813 0.34813 Eigenvalues --- 0.34877 1.13335 RFO step: Lambda=-2.33872196D-04 EMin= 4.52788136D-02 Quartic linear search produced a step of 0.04331. Iteration 1 RMS(Cart)= 0.00687098 RMS(Int)= 0.00019737 Iteration 2 RMS(Cart)= 0.00011865 RMS(Int)= 0.00014794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014794 ClnCor: largest displacement from symmetrization is 5.18D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77264 -0.00392 -0.00596 -0.00982 -0.01578 2.75686 R2 2.05824 0.00075 -0.00007 0.00229 0.00221 2.06045 R3 2.05824 0.00075 -0.00007 0.00229 0.00221 2.06045 R4 2.05824 0.00075 -0.00007 0.00229 0.00221 2.06045 R5 2.17371 -0.00108 -0.00289 0.00055 -0.00234 2.17137 A1 1.90378 0.00047 -0.00030 0.01446 0.01429 1.91807 A2 1.90378 0.00074 -0.00030 0.01454 0.01429 1.91807 A3 1.90378 0.00146 -0.00030 0.01462 0.01429 1.91807 A4 1.91744 -0.00017 0.00029 -0.01422 -0.01430 1.90314 A5 1.91744 -0.00116 0.00029 -0.01438 -0.01430 1.90314 A6 1.91744 -0.00130 0.00029 -0.01438 -0.01430 1.90314 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 -2.08595 -0.00093 0.00037 -0.01799 -0.01750 -2.10344 D2 2.08595 0.00077 -0.00037 0.01795 0.01750 2.10344 D3 -2.08595 -0.00101 0.00037 -0.01804 -0.01750 -2.10344 D4 2.11129 -0.00178 0.00073 -0.03599 -0.03499 2.07630 Item Value Threshold Converged? Maximum Force 0.003918 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.019225 0.001800 NO RMS Displacement 0.006931 0.001200 NO Predicted change in Energy=-1.267334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035598 0.009535 -0.000000 2 6 0 1.444789 0.386997 0.000000 3 7 0 2.554702 0.684295 0.000000 4 1 0 -0.190215 -0.581649 0.887897 5 1 0 -0.588120 0.903866 0.000000 6 1 0 -0.190215 -0.581649 -0.887897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458868 0.000000 3 N 2.607908 1.149041 0.000000 4 H 1.090345 2.097587 3.150483 0.000000 5 H 1.090345 2.097587 3.150483 1.775794 0.000000 6 H 1.090345 2.097587 3.150483 1.775794 1.775794 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),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 -1.177060 2 6 0 0.000000 -0.000000 0.281808 3 7 0 0.000000 -0.000000 1.430849 4 1 0 -0.000000 1.025255 -1.548144 5 1 0 0.887897 -0.512628 -1.548144 6 1 0 -0.887897 -0.512628 -1.548144 --------------------------------------------------------------------- Rotational constants (GHZ): 159.0182088 9.2620470 9.2620470 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 58.6215256818 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= 5.01D-05 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385441/Gau-66610.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) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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) = -132.799080684 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0042 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 0.002114196 0.000566302 0.000000000 2 6 -0.002276279 -0.000609718 0.000000000 3 7 0.001819486 0.000487362 -0.000000000 4 1 -0.000539052 -0.000198067 0.000089807 5 1 -0.000579299 -0.000047813 0.000000000 6 1 -0.000539052 -0.000198067 -0.000089807 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276279 RMS 0.000909988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001883627 RMS 0.000525851 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= -1.53D-04 DEPred=-1.27D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 7.8422D-01 1.8094D-01 Trust test= 1.21D+00 RLast= 6.03D-02 DXMaxT set to 4.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28377 R2 0.00579 0.34717 R3 0.00579 -0.00096 0.34717 R4 0.00579 -0.00096 -0.00096 0.34717 R5 0.03391 0.00321 0.00321 0.00321 1.19655 A1 0.02864 -0.00553 -0.00553 -0.00553 0.01126 A2 0.02595 -0.00501 -0.00501 -0.00501 0.01008 A3 0.01881 -0.00364 -0.00364 -0.00364 0.00695 A4 -0.03182 0.00612 0.00612 0.00612 -0.01284 A5 -0.02199 0.00423 0.00423 0.00423 -0.00851 A6 -0.02056 0.00395 0.00395 0.00395 -0.00790 A7 -0.00000 0.00000 0.00000 0.00000 -0.00000 A8 -0.00000 0.00000 0.00000 0.00000 -0.00000 D1 0.00869 -0.00167 -0.00167 -0.00167 0.00386 D2 -0.00724 0.00138 0.00138 0.00138 -0.00331 D3 0.00967 -0.00185 -0.00185 -0.00185 0.00439 D4 0.01691 -0.00323 -0.00323 -0.00323 0.00769 A1 A2 A3 A4 A5 A1 0.14089 A2 -0.01861 0.14210 A3 -0.01729 -0.01603 0.14731 A4 0.01967 0.01941 0.01872 0.14004 A5 0.01786 0.01683 0.01413 -0.01901 0.14471 A6 0.01759 0.01645 0.01345 -0.01887 -0.01474 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00135 -0.00207 -0.00398 0.00053 0.00316 D2 0.00107 0.00167 0.00328 -0.00038 -0.00259 D3 -0.00151 -0.00231 -0.00441 0.00061 0.00351 D4 -0.00258 -0.00398 -0.00769 0.00099 0.00609 A6 A7 A8 D1 D2 A6 0.14587 A7 -0.00000 0.04528 A8 -0.00000 0.00000 0.04528 D1 0.00355 -0.00000 0.00000 0.00483 D2 -0.00291 0.00000 -0.00000 -0.00208 0.00410 D3 0.00393 -0.00000 0.00000 0.00273 -0.00229 D4 0.00684 -0.00000 0.00000 0.00482 -0.00404 D3 D4 D3 0.00536 D4 0.00530 0.01169 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04309 0.04528 0.04528 0.05320 0.08538 Eigenvalues --- 0.15573 0.16000 0.28318 0.34677 0.34813 Eigenvalues --- 0.34813 1.19790 RFO step: Lambda=-6.55256269D-06 EMin= 4.30854856D-02 Quartic linear search produced a step of 0.23426. Iteration 1 RMS(Cart)= 0.00227516 RMS(Int)= 0.00004804 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00004663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004663 ClnCor: largest displacement from symmetrization is 6.51D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75686 -0.00047 -0.00370 0.00070 -0.00300 2.75386 R2 2.06045 0.00029 0.00052 0.00054 0.00106 2.06151 R3 2.06045 0.00029 0.00052 0.00054 0.00106 2.06151 R4 2.06045 0.00029 0.00052 0.00054 0.00106 2.06151 R5 2.17137 0.00188 -0.00055 0.00211 0.00157 2.17294 A1 1.91807 0.00012 0.00335 0.00077 0.00415 1.92222 A2 1.91807 0.00018 0.00335 0.00080 0.00415 1.92222 A3 1.91807 0.00035 0.00335 0.00084 0.00415 1.92222 A4 1.90314 -0.00005 -0.00335 -0.00073 -0.00423 1.89890 A5 1.90314 -0.00029 -0.00335 -0.00085 -0.00423 1.89890 A6 1.90314 -0.00032 -0.00335 -0.00086 -0.00423 1.89890 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 -2.10344 -0.00022 -0.00410 -0.00097 -0.00500 -2.10844 D2 2.10344 0.00018 0.00410 0.00092 0.00500 2.10844 D3 -2.10344 -0.00024 -0.00410 -0.00096 -0.00500 -2.10844 D4 2.07630 -0.00042 -0.00820 -0.00188 -0.01000 2.06630 Item Value Threshold Converged? Maximum Force 0.001884 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.004785 0.001800 NO RMS Displacement 0.002271 0.001200 NO Predicted change in Energy=-9.301700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038131 0.010214 -0.000000 2 6 0 1.445788 0.387265 -0.000000 3 7 0 2.556502 0.684777 0.000000 4 1 0 -0.192110 -0.581627 0.887010 5 1 0 -0.589618 0.902404 0.000000 6 1 0 -0.192110 -0.581627 -0.887010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457281 0.000000 3 N 2.607150 1.149869 0.000000 4 H 1.090904 2.099582 3.153637 0.000000 5 H 1.090904 2.099582 3.153637 1.774020 0.000000 6 H 1.090904 2.099582 3.153637 1.774020 1.774020 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),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 -1.175779 2 6 0 0.000000 -0.000000 0.281501 3 7 0 0.000000 -0.000000 1.431371 4 1 0 -0.000000 1.024231 -1.551310 5 1 0 0.887010 -0.512115 -1.551310 6 1 0 -0.887010 -0.512115 -1.551310 --------------------------------------------------------------------- Rotational constants (GHZ): 159.3364790 9.2608480 9.2608480 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 58.6128622369 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= 4.97D-05 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385441/Gau-66610.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) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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) = -132.799089752 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0042 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 0.000001287 0.000000345 -0.000000000 2 6 0.000082907 0.000022207 0.000000000 3 7 -0.000065604 -0.000017572 -0.000000000 4 1 -0.000004752 -0.000007052 0.000009669 5 1 -0.000009085 0.000009124 0.000000000 6 1 -0.000004752 -0.000007052 -0.000009669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082907 RMS 0.000026330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067916 RMS 0.000017871 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= -9.07D-06 DEPred=-9.30D-06 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 7.8422D-01 5.1553D-02 Trust test= 9.75D-01 RLast= 1.72D-02 DXMaxT set to 4.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.27758 R2 0.00535 0.34677 R3 0.00535 -0.00136 0.34677 R4 0.00535 -0.00136 -0.00136 0.34677 R5 0.01206 0.00195 0.00195 0.00195 1.16561 A1 0.01574 -0.00622 -0.00622 -0.00622 -0.01471 A2 0.01502 -0.00561 -0.00561 -0.00561 -0.01105 A3 0.01315 -0.00401 -0.00401 -0.00401 -0.00150 A4 -0.01683 0.00698 0.00698 0.00698 0.01887 A5 -0.01428 0.00479 0.00479 0.00479 0.00581 A6 -0.01387 0.00445 0.00445 0.00445 0.00376 A7 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A8 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 0.00210 -0.00193 -0.00193 -0.00193 -0.01193 D2 -0.00157 0.00152 0.00152 0.00152 0.00942 D3 0.00219 -0.00206 -0.00206 -0.00206 -0.01261 D4 0.00376 -0.00358 -0.00358 -0.00358 -0.02204 A1 A2 A3 A4 A5 A1 0.13822 A2 -0.02110 0.13984 A3 -0.01930 -0.01771 0.14649 A4 0.02257 0.02219 0.02118 0.13699 A5 0.02011 0.01882 0.01542 -0.02163 0.14303 A6 0.01973 0.01831 0.01455 -0.02142 -0.01627 A7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 -0.00191 -0.00277 -0.00504 0.00088 0.00399 D2 0.00150 0.00220 0.00405 -0.00066 -0.00319 D3 -0.00210 -0.00303 -0.00546 0.00099 0.00433 D4 -0.00360 -0.00523 -0.00951 0.00165 0.00752 A6 A7 A8 D1 D2 A6 0.14452 A7 0.00000 0.04528 A8 -0.00000 0.00000 0.04528 D1 0.00446 0.00000 0.00000 0.00529 D2 -0.00358 -0.00000 -0.00000 -0.00240 0.00430 D3 0.00484 0.00000 0.00000 0.00316 -0.00258 D4 0.00842 0.00000 0.00000 0.00556 -0.00453 D3 D4 D3 0.00575 D4 0.00598 0.01286 ITU= 1 1 1 0 Eigenvalues --- 0.04378 0.04528 0.04528 0.05303 0.08496 Eigenvalues --- 0.15593 0.16000 0.27827 0.34539 0.34813 Eigenvalues --- 0.34813 1.16588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.67524517D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00323 -0.00323 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.96D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75386 0.00002 -0.00001 0.00007 0.00006 2.75392 R2 2.06151 0.00001 0.00000 0.00003 0.00004 2.06155 R3 2.06151 0.00001 0.00000 0.00003 0.00004 2.06155 R4 2.06151 0.00001 0.00000 0.00003 0.00004 2.06155 R5 2.17294 -0.00007 0.00001 -0.00006 -0.00006 2.17288 A1 1.92222 0.00000 0.00001 0.00000 0.00002 1.92224 A2 1.92222 0.00000 0.00001 0.00000 0.00002 1.92224 A3 1.92222 0.00000 0.00001 0.00000 0.00002 1.92224 A4 1.89890 -0.00000 -0.00001 -0.00000 -0.00002 1.89889 A5 1.89890 -0.00000 -0.00001 -0.00000 -0.00002 1.89889 A6 1.89890 -0.00000 -0.00001 -0.00000 -0.00002 1.89889 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 -2.10844 -0.00000 -0.00002 -0.00000 -0.00002 -2.10846 D2 2.10844 0.00000 0.00002 0.00000 0.00002 2.10846 D3 -2.10844 -0.00000 -0.00002 -0.00000 -0.00002 -2.10846 D4 2.06630 -0.00000 -0.00003 -0.00001 -0.00004 2.06626 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.384532D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1499 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.1353 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1353 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.1353 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.7991 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.7991 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.7991 -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) -120.805 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 120.805 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -120.805 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 118.39 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038131 0.010214 -0.000000 2 6 0 1.445788 0.387265 -0.000000 3 7 0 2.556502 0.684777 0.000000 4 1 0 -0.192110 -0.581627 0.887010 5 1 0 -0.589618 0.902404 0.000000 6 1 0 -0.192110 -0.581627 -0.887010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457281 0.000000 3 N 2.607150 1.149869 0.000000 4 H 1.090904 2.099582 3.153637 0.000000 5 H 1.090904 2.099582 3.153637 1.774020 0.000000 6 H 1.090904 2.099582 3.153637 1.774020 1.774020 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),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 -1.175779 2 6 0 0.000000 -0.000000 0.281501 3 7 0 0.000000 -0.000000 1.431371 4 1 0 0.000000 1.024231 -1.551310 5 1 0 0.887010 -0.512115 -1.551310 6 1 0 -0.887010 -0.512115 -1.551310 --------------------------------------------------------------------- Rotational constants (GHZ): 159.3364790 9.2608480 9.2608480 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31494 -10.22795 -10.21669 -0.91785 -0.78634 Alpha occ. eigenvalues -- -0.52526 -0.47354 -0.47354 -0.37140 -0.34046 Alpha occ. eigenvalues -- -0.34046 Alpha virt. eigenvalues -- -0.01175 0.02085 0.02085 0.03462 0.04287 Alpha virt. eigenvalues -- 0.04287 0.08101 0.09156 0.09156 0.13197 Alpha virt. eigenvalues -- 0.14048 0.14048 0.17323 0.21662 0.22494 Alpha virt. eigenvalues -- 0.22494 0.24037 0.28645 0.39660 0.39660 Alpha virt. eigenvalues -- 0.41625 0.51340 0.51340 0.54132 0.54132 Alpha virt. eigenvalues -- 0.59128 0.63227 0.63227 0.66500 0.68366 Alpha virt. eigenvalues -- 0.72014 0.72014 0.80920 0.83579 0.85592 Alpha virt. eigenvalues -- 0.85592 1.00144 1.01424 1.01424 1.21903 Alpha virt. eigenvalues -- 1.21903 1.25161 1.25708 1.25708 1.37374 Alpha virt. eigenvalues -- 1.40664 1.68677 1.68677 1.79894 1.79894 Alpha virt. eigenvalues -- 1.80938 2.01625 2.12215 2.12215 2.17342 Alpha virt. eigenvalues -- 2.32012 2.32242 2.32242 2.59037 2.59037 Alpha virt. eigenvalues -- 2.76395 2.83789 2.83789 3.09754 3.17096 Alpha virt. eigenvalues -- 3.17096 3.23177 3.23177 3.28261 3.28261 Alpha virt. eigenvalues -- 3.39886 3.45466 3.45466 3.74970 4.03233 Alpha virt. eigenvalues -- 4.03233 4.12697 4.23617 4.23617 4.67459 Alpha virt. eigenvalues -- 4.81080 4.81080 5.12782 5.12782 5.65775 Alpha virt. eigenvalues -- 23.95597 24.15594 35.80337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071034 0.059248 0.124588 0.413549 0.413549 0.413549 2 C 0.059248 5.385231 0.406541 -0.046628 -0.046628 -0.046628 3 N 0.124588 0.406541 6.754091 -0.002513 -0.002513 -0.002513 4 H 0.413549 -0.046628 -0.002513 0.527489 -0.026672 -0.026672 5 H 0.413549 -0.046628 -0.002513 -0.026672 0.527489 -0.026672 6 H 0.413549 -0.046628 -0.002513 -0.026672 -0.026672 0.527489 Mulliken charges: 1 1 C -0.495518 2 C 0.288863 3 N -0.277683 4 H 0.161446 5 H 0.161446 6 H 0.161446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011180 2 C 0.288863 3 N -0.277683 Electronic spatial extent (au): = 161.5710 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.0585 Tot= 4.0585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7588 YY= -17.7588 ZZ= -20.9955 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0789 YY= 1.0789 ZZ= -2.1578 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.8132 ZZZ= -12.8314 XYY= 0.0000 XXY= -0.8132 XXZ= -2.1796 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.1796 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0172 YYYY= -25.0172 ZZZZ= -183.3028 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.3430 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.3391 XXZZ= -31.2959 YYZZ= -31.2959 XXYZ= 1.3430 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 5.861286223691D+01 E-N=-4.261300621296D+02 KE= 1.322413693892D+02 Symmetry A' KE= 1.273234352706D+02 Symmetry A" KE= 4.917934118602D+00 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H3N1\ESSELMAN\06-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H3N acetonitrile\\0,1\C,0.0 381306399,0.0102135634,0.\C,1.4457879062,0.3872646154,0.\N,2.556501687 6,0.6847772342,0.\H,-0.1921096017,-0.5816265611,0.8870098121\H,-0.5896 177668,0.9024039279,0.0000000025\H,-0.1921096029,-0.5816265569,-0.8870 098146\\Version=ES64L-G16RevC.01\State=1-A1\HF=-132.7990898\RMSD=1.412 e-09\RMSF=2.633e-05\Dipole=-1.5423624,-0.4131328,0.\Quadrupole=-1.4431 52,0.6410297,0.8021224,-0.6014128,0.,0.\PG=C03V [C3(C1C1N1),3SGV(H1)]\ \@ The archive entry for this job was punched. IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 1 minutes 48.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:27:03 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-1704971/385441/Gau-66610.chk" ------------------ C2H3N acetonitrile ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0381306399,0.0102135634,0. C,0,1.4457879062,0.3872646154,0. N,0,2.5565016876,0.6847772342,0. H,0,-0.1921096017,-0.5816265611,0.8870098121 H,0,-0.5896177668,0.9024039279,0.0000000025 H,0,-0.1921096029,-0.5816265569,-0.8870098146 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1499 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.1353 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.1353 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.1353 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.7991 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.7991 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 108.7991 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) -120.805 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 120.805 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -120.805 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 118.39 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 0.038131 0.010214 -0.000000 2 6 0 1.445788 0.387265 -0.000000 3 7 0 2.556502 0.684777 0.000000 4 1 0 -0.192110 -0.581627 0.887010 5 1 0 -0.589618 0.902404 0.000000 6 1 0 -0.192110 -0.581627 -0.887010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457281 0.000000 3 N 2.607150 1.149869 0.000000 4 H 1.090904 2.099582 3.153637 0.000000 5 H 1.090904 2.099582 3.153637 1.774020 0.000000 6 H 1.090904 2.099582 3.153637 1.774020 1.774020 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),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 -1.175779 2 6 0 -0.000000 0.000000 0.281501 3 7 0 -0.000000 0.000000 1.431371 4 1 0 0.000000 1.024231 -1.551310 5 1 0 0.887010 -0.512115 -1.551310 6 1 0 -0.887010 -0.512115 -1.551310 --------------------------------------------------------------------- Rotational constants (GHZ): 159.3364790 9.2608480 9.2608480 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 58.6128622369 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= 4.97D-05 NBF= 68 31 NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 68 31 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385441/Gau-66610.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) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (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) = -132.799089752 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -V/T= 2.0042 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 0.50814357D+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=27106235. 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= 3.61D+01 3.71D+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= 2.67D+01 1.51D+00. 15 vectors produced by pass 2 Test12= 6.45D-15 6.67D-09 XBig12= 3.87D-01 1.55D-01. 15 vectors produced by pass 3 Test12= 6.45D-15 6.67D-09 XBig12= 9.11D-04 9.02D-03. 15 vectors produced by pass 4 Test12= 6.45D-15 6.67D-09 XBig12= 2.79D-06 4.42D-04. 12 vectors produced by pass 5 Test12= 6.45D-15 6.67D-09 XBig12= 3.26D-09 1.61D-05. 3 vectors produced by pass 6 Test12= 6.45D-15 6.67D-09 XBig12= 4.84D-12 6.16D-07. 1 vectors produced by pass 7 Test12= 6.45D-15 6.67D-09 XBig12= 8.88D-15 3.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 91 with 15 vectors. Isotropic polarizability for W= 0.000000 27.85 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) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31494 -10.22795 -10.21669 -0.91785 -0.78634 Alpha occ. eigenvalues -- -0.52526 -0.47354 -0.47354 -0.37140 -0.34046 Alpha occ. eigenvalues -- -0.34046 Alpha virt. eigenvalues -- -0.01175 0.02085 0.02085 0.03462 0.04287 Alpha virt. eigenvalues -- 0.04287 0.08101 0.09156 0.09156 0.13197 Alpha virt. eigenvalues -- 0.14048 0.14048 0.17323 0.21662 0.22494 Alpha virt. eigenvalues -- 0.22494 0.24037 0.28645 0.39660 0.39660 Alpha virt. eigenvalues -- 0.41625 0.51340 0.51340 0.54132 0.54132 Alpha virt. eigenvalues -- 0.59128 0.63227 0.63227 0.66500 0.68366 Alpha virt. eigenvalues -- 0.72014 0.72014 0.80920 0.83579 0.85592 Alpha virt. eigenvalues -- 0.85592 1.00144 1.01424 1.01424 1.21903 Alpha virt. eigenvalues -- 1.21903 1.25161 1.25708 1.25708 1.37374 Alpha virt. eigenvalues -- 1.40664 1.68677 1.68677 1.79894 1.79894 Alpha virt. eigenvalues -- 1.80938 2.01625 2.12215 2.12215 2.17342 Alpha virt. eigenvalues -- 2.32012 2.32242 2.32242 2.59037 2.59037 Alpha virt. eigenvalues -- 2.76395 2.83789 2.83789 3.09754 3.17096 Alpha virt. eigenvalues -- 3.17096 3.23177 3.23177 3.28261 3.28261 Alpha virt. eigenvalues -- 3.39886 3.45466 3.45466 3.74970 4.03233 Alpha virt. eigenvalues -- 4.03233 4.12697 4.23617 4.23617 4.67459 Alpha virt. eigenvalues -- 4.81080 4.81080 5.12782 5.12782 5.65775 Alpha virt. eigenvalues -- 23.95597 24.15594 35.80337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.071034 0.059248 0.124588 0.413549 0.413549 0.413549 2 C 0.059248 5.385231 0.406541 -0.046628 -0.046628 -0.046628 3 N 0.124588 0.406541 6.754091 -0.002513 -0.002513 -0.002513 4 H 0.413549 -0.046628 -0.002513 0.527489 -0.026672 -0.026672 5 H 0.413549 -0.046628 -0.002513 -0.026672 0.527489 -0.026672 6 H 0.413549 -0.046628 -0.002513 -0.026672 -0.026672 0.527489 Mulliken charges: 1 1 C -0.495518 2 C 0.288863 3 N -0.277683 4 H 0.161446 5 H 0.161446 6 H 0.161446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011180 2 C 0.288863 3 N -0.277683 APT charges: 1 1 C 0.092097 2 C 0.112353 3 N -0.321529 4 H 0.039026 5 H 0.039026 6 H 0.039026 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.209176 2 C 0.112353 3 N -0.321529 Electronic spatial extent (au): = 161.5710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.0585 Tot= 4.0585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7588 YY= -17.7588 ZZ= -20.9955 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0789 YY= 1.0789 ZZ= -2.1578 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8132 ZZZ= -12.8314 XYY= 0.0000 XXY= -0.8132 XXZ= -2.1796 XZZ= -0.0000 YZZ= -0.0000 YYZ= -2.1796 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0172 YYYY= -25.0172 ZZZZ= -183.3028 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -1.3430 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.3391 XXZZ= -31.2959 YYZZ= -31.2959 XXYZ= 1.3430 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.861286223691D+01 E-N=-4.261300622268D+02 KE= 1.322413694437D+02 Symmetry A' KE= 1.273234353104D+02 Symmetry A" KE= 4.917934133325D+00 Exact polarizability: 22.146 0.000 22.146 0.000 0.000 39.266 Approx polarizability: 30.303 0.000 30.303 0.000 0.000 60.655 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 --- -13.1467 -0.0244 -0.0089 -0.0008 2.5662 2.5859 Low frequencies --- 378.1825 378.1825 922.2742 Diagonal vibrational polarizability: 0.2617074 0.2617059 0.1295210 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 -- 378.1824 378.1825 922.2742 Red. masses -- 3.8516 3.8516 4.6690 Frc consts -- 0.3246 0.3246 2.3399 IR Inten -- 0.3839 0.3839 1.3169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.00 -0.08 -0.00 -0.00 0.00 0.00 0.43 2 6 -0.00 0.43 -0.00 0.43 0.00 -0.00 -0.00 -0.00 -0.20 3 7 0.00 -0.24 0.00 -0.24 -0.00 0.00 0.00 -0.00 -0.30 4 1 0.00 -0.29 -0.57 -0.30 -0.00 -0.00 -0.00 0.02 0.48 5 1 -0.00 -0.30 0.29 -0.29 -0.00 -0.50 0.01 -0.01 0.48 6 1 0.00 -0.30 0.29 -0.29 0.00 0.50 -0.01 -0.01 0.48 4 5 6 E E A1 Frequencies -- 1062.5797 1062.5798 1413.1723 Red. masses -- 1.4403 1.4403 1.2273 Frc consts -- 0.9582 0.9582 1.4441 IR Inten -- 2.0286 2.0286 1.9895 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.00 0.00 -0.16 0.00 -0.00 0.00 -0.14 2 6 -0.12 -0.00 0.00 -0.00 0.12 -0.00 0.00 -0.00 0.00 3 7 0.02 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 0.01 4 1 -0.37 -0.00 -0.00 -0.00 0.12 0.70 0.00 0.23 0.52 5 1 -0.18 -0.11 -0.61 0.11 0.31 -0.35 0.20 -0.12 0.52 6 1 -0.18 0.11 0.61 -0.11 0.31 -0.35 -0.20 -0.12 0.52 7 8 9 E E A1 Frequencies -- 1475.2573 1475.2573 2352.6915 Red. masses -- 1.0380 1.0380 12.5559 Frc consts -- 1.3310 1.3310 40.9475 IR Inten -- 11.2210 11.2212 10.8924 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 -0.10 2 6 -0.02 -0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 0.80 3 7 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.59 4 1 0.70 -0.00 -0.00 -0.00 -0.17 -0.39 0.00 -0.02 -0.06 5 1 0.05 0.38 -0.33 0.38 0.48 0.19 -0.01 0.01 -0.06 6 1 0.05 -0.38 0.33 -0.38 0.48 0.19 0.01 0.01 -0.06 10 11 12 A1 E E Frequencies -- 3047.0954 3115.0148 3115.0148 Red. masses -- 1.0334 1.1021 1.1021 Frc consts -- 5.6531 6.3007 6.3007 IR Inten -- 2.7904 0.8529 0.8529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.05 -0.09 0.00 -0.00 -0.00 -0.09 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 1 -0.00 0.54 -0.19 -0.02 -0.00 0.00 -0.00 0.76 -0.28 5 1 0.47 -0.27 -0.19 0.57 -0.34 -0.25 -0.34 0.18 0.14 6 1 -0.47 -0.27 -0.19 0.57 0.34 0.25 0.34 0.18 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 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 -- 11.326604 194.878611 194.878611 X 0.000000 0.985764 0.168134 Y 0.000000 -0.168134 0.985764 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.64695 0.44445 0.44445 Rotational constants (GHZ): 159.33648 9.26085 9.26085 Zero-point vibrational energy 118414.2 (Joules/Mol) 28.30166 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 544.12 544.12 1326.95 1528.82 1528.82 (Kelvin) 2033.24 2122.57 2122.57 3385.00 4384.09 4481.81 4481.81 Zero-point correction= 0.045102 (Hartree/Particle) Thermal correction to Energy= 0.048722 Thermal correction to Enthalpy= 0.049666 Thermal correction to Gibbs Free Energy= 0.022118 Sum of electronic and zero-point Energies= -132.753988 Sum of electronic and thermal Energies= -132.750368 Sum of electronic and thermal Enthalpies= -132.749424 Sum of electronic and thermal Free Energies= -132.776972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.574 10.360 57.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 18.509 Vibrational 28.796 4.399 2.409 Vibration 1 0.748 1.517 1.046 Vibration 2 0.748 1.517 1.046 Q Log10(Q) Ln(Q) Total Bot 0.670621D-10 -10.173523 -23.425402 Total V=0 0.373028D+11 10.571742 24.342335 Vib (Bot) 0.262354D-20 -20.581113 -47.389763 Vib (Bot) 1 0.478697D+00 -0.319939 -0.736688 Vib (Bot) 2 0.478697D+00 -0.319939 -0.736688 Vib (V=0) 0.145933D+01 0.164152 0.377974 Vib (V=0) 1 0.119221D+01 0.076352 0.175806 Vib (V=0) 2 0.119221D+01 0.076352 0.175806 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103288D+08 7.014051 16.150450 Rotational 0.247479D+04 3.393538 7.813911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001289 0.000000345 0.000000000 2 6 0.000082912 0.000022208 0.000000000 3 7 -0.000065610 -0.000017574 -0.000000000 4 1 -0.000004753 -0.000007053 0.000009670 5 1 -0.000009086 0.000009126 0.000000000 6 1 -0.000004753 -0.000007053 -0.000009670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082912 RMS 0.000026332 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067923 RMS 0.000017873 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 0.33328 R2 0.00824 0.33921 R3 0.00824 0.00304 0.33921 R4 0.00824 0.00304 0.00304 0.33921 R5 0.00746 -0.00253 -0.00253 -0.00253 1.24726 A1 0.00423 0.00200 -0.00108 -0.00250 0.00021 A2 0.00660 -0.00057 0.00351 -0.00540 0.00033 A3 0.01282 -0.00435 -0.00485 0.00442 0.00064 A4 -0.00196 0.00291 0.00324 -0.00542 -0.00010 A5 -0.01047 0.00555 -0.00534 0.00369 -0.00052 A6 -0.01179 -0.00548 0.00458 0.00530 -0.00059 A7 0.00000 -0.00174 0.00087 0.00087 -0.00000 A8 0.00000 -0.00000 0.00074 -0.00074 -0.00000 D1 -0.00803 -0.00395 -0.00287 0.00982 -0.00040 D2 0.00649 0.00329 -0.00767 0.00196 0.00032 D3 -0.00857 0.00682 -0.00421 0.00059 -0.00043 D4 -0.01506 0.00354 0.00346 -0.00138 -0.00075 A1 A2 A3 A4 A5 A1 0.02262 A2 -0.00961 0.04314 A3 -0.01512 -0.02687 0.08408 A4 -0.00922 -0.00253 0.02468 0.03497 A5 -0.01350 0.02603 -0.03881 -0.02114 0.07238 A6 0.02488 -0.03032 -0.02898 -0.02707 -0.02431 A7 -0.00803 0.00448 0.00663 0.00281 0.00220 A8 0.00024 0.00486 -0.00666 -0.00167 0.00340 D1 -0.01611 -0.01312 0.01957 -0.00913 0.01392 D2 0.01002 -0.01195 0.00867 -0.00948 0.00511 D3 0.00544 -0.01743 -0.00040 0.00498 0.00717 D4 -0.00458 -0.00548 -0.00907 0.01446 0.00206 A6 A7 A8 D1 D2 A6 0.08665 A7 -0.00816 0.08609 A8 -0.00014 -0.00000 0.02049 D1 0.00510 0.00535 -0.00223 0.03363 D2 -0.00254 -0.00441 -0.00166 0.00099 0.02087 D3 0.00054 -0.00444 -0.00180 0.00089 0.01096 D4 0.00308 -0.00003 -0.00014 -0.00011 -0.00991 D3 D4 D3 0.02134 D4 0.01038 0.02029 ITU= 0 Eigenvalues --- 0.01954 0.04175 0.04588 0.06949 0.08417 Eigenvalues --- 0.13626 0.14358 0.32694 0.33709 0.33740 Eigenvalues --- 0.35526 1.24734 Angle between quadratic step and forces= 39.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75386 0.00002 0.00000 0.00005 0.00005 2.75391 R2 2.06151 0.00001 0.00000 0.00004 0.00004 2.06155 R3 2.06151 0.00001 0.00000 0.00004 0.00004 2.06155 R4 2.06151 0.00001 0.00000 0.00004 0.00004 2.06155 R5 2.17294 -0.00007 0.00000 -0.00005 -0.00005 2.17288 A1 1.92222 0.00000 0.00000 0.00001 0.00001 1.92224 A2 1.92222 0.00000 0.00000 0.00001 0.00001 1.92224 A3 1.92222 0.00000 0.00000 0.00001 0.00001 1.92224 A4 1.89890 -0.00000 0.00000 -0.00001 -0.00001 1.89889 A5 1.89890 -0.00000 0.00000 -0.00001 -0.00001 1.89889 A6 1.89890 -0.00000 0.00000 -0.00001 -0.00001 1.89889 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 -2.10844 -0.00000 0.00000 -0.00001 -0.00001 -2.10846 D2 2.10844 0.00000 0.00000 0.00001 0.00001 2.10846 D3 -2.10844 -0.00000 0.00000 -0.00001 -0.00001 -2.10846 D4 2.06630 -0.00000 0.00000 -0.00003 -0.00003 2.06627 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.045459D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4573 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1499 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 110.1353 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.1353 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.1353 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.7991 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.7991 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.7991 -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) -120.805 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 120.805 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -120.805 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 118.39 -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 0.159673D+01 0.405849D+01 0.135377D+02 x -0.154236D+01 -0.392029D+01 -0.130767D+02 y -0.413133D+00 -0.105008D+01 -0.350269D+01 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.278524D+02 0.412730D+01 0.459224D+01 aniso 0.171202D+02 0.253695D+01 0.282273D+01 xx 0.381197D+02 0.564876D+01 0.628509D+01 yx 0.427876D+01 0.634046D+00 0.705472D+00 yy 0.232917D+02 0.345148D+01 0.384029D+01 zx 0.364823D-04 0.540611D-05 0.601511D-05 zy -0.305203D-04 -0.452264D-05 -0.503212D-05 zz 0.221457D+02 0.328165D+01 0.365133D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.07459663 6 0.00000000 -0.00000000 -2.82845767 7 0.00000000 -0.00000000 -5.00139528 1 1.86952140 -0.50110886 0.63505319 1 -0.50078770 1.86960745 0.63505319 1 -1.36873370 -1.36849860 0.63505319 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.159673D+01 0.405849D+01 0.135377D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.159673D+01 0.405849D+01 0.135377D+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 0.278524D+02 0.412730D+01 0.459224D+01 aniso 0.171202D+02 0.253695D+01 0.282273D+01 xx 0.221457D+02 0.328165D+01 0.365133D+01 yx -0.224773D-04 -0.333080D-05 -0.370601D-05 yy 0.221456D+02 0.328164D+01 0.365132D+01 zx -0.304968D-04 -0.451915D-05 -0.502824D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.392658D+02 0.581859D+01 0.647406D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H3N1\ESSELMAN\06-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H3N acetonitrile\\0,1\C,0.0381306399,0.0102135634,0.\C, 1.4457879062,0.3872646154,0.\N,2.5565016876,0.6847772342,0.\H,-0.19210 96017,-0.5816265611,0.8870098121\H,-0.5896177668,0.9024039279,0.000000 0025\H,-0.1921096029,-0.5816265569,-0.8870098146\\Version=ES64L-G16Rev C.01\State=1-A1\HF=-132.7990898\RMSD=2.454e-10\RMSF=2.633e-05\ZeroPoin t=0.0451016\Thermal=0.048722\ETot=-132.7503678\HTot=-132.7494236\GTot= -132.7769718\Dipole=-1.5423623,-0.4131328,0.\DipoleDeriv=0.0218638,-0. 0292709,0.0000031,-0.0292701,0.1232939,0.0000012,0.0000017,0.0000008,0 .1311343,0.233782,0.0505999,0.0000057,0.0506037,0.0584158,0.0000025,-0 .0000005,0.0000008,0.0448612,-0.3148439,0.0027906,-0.0000076,0.0027862 ,-0.3244974,-0.0000024,-0.0000002,-0.0000004,-0.3252446,0.0270938,-0.0 164125,-0.0104208,-0.0334628,0.0711706,0.0526795,0.0181055,0.0603205,0 .0188139,0.0050107,0.0087054,-0.0000001,0.0428063,0.0004466,0.0000002, 0.0000003,-0.0000003,0.111621,0.027094,-0.0164129,0.0104203,-0.0334635 ,0.0711704,-0.0526803,-0.0181063,-0.0603208,0.0188139\Polar=38.1197145 ,4.2787577,23.2917183,0.0000365,-0.0000305,22.1456717\Quadrupole=-1.44 31522,0.6410297,0.8021224,-0.6014128,0.,0.\PG=C03V [C3(C1C1N1),3SGV(H1 )]\NImag=0\\0.50003187,-0.01146697,0.53977055,-0.00000006,-0.00000007, 0.54284212,-0.25301827,-0.04884405,-0.00000014,1.46780586,-0.04884418, -0.08375009,-0.00000001,0.36515050,0.20238433,0.00000007,0.00000004,-0 .07066688,0.00000049,0.00000014,0.10457623,-0.00579650,-0.00647105,0.0 0000014,-1.15928287,-0.30058208,-0.00000045,1.16498357,-0.00647096,0.0 1662849,0.,-0.30058220,-0.11762178,-0.00000013,0.30715640,0.10053989,- 0.00000002,-0.00000005,0.01836185,-0.00000024,-0.00000007,-0.03710876, 0.00000021,0.00000006,0.01826588,-0.05543715,-0.02907789,0.04350910,-0 .01367122,-0.02119212,0.03049614,-0.00081622,0.00179052,-0.00383675,0. 06405926,-0.02893903,-0.12274551,0.11883317,-0.00553833,-0.00700291,0. 00487798,0.00095893,0.00144928,-0.00022058,0.03468833,0.13067934,0.043 27679,0.11877094,-0.22328501,0.00430623,-0.00213718,0.00290162,-0.0024 4544,0.00015209,-0.00028979,-0.04885771,-0.13018052,0.23948448,-0.1303 4271,0.12493787,0.,-0.02816210,0.02666001,-0.00000002,0.00172800,-0.00 368432,0.,0.00479128,-0.00615667,-0.00135562,0.14719425,0.12466015,-0. 22715794,-0.00000002,-0.00464755,0.01299336,0.,-0.00202116,-0.00244520 ,0.,0.00880440,-0.01342028,-0.00104026,-0.13560024,0.24345032,-0.00000 003,0.00000003,-0.04396705,0.,0.,-0.00260383,0.00000001,0.,0.00106057, -0.01623501,0.02112497,0.00096591,0.,0.,0.04357851,-0.05543719,-0.0290 7788,-0.04350908,-0.01367127,-0.02119214,-0.03049618,-0.00081615,0.001 79054,0.00383677,0.00107406,0.00498675,0.00507576,0.00479128,0.0088044 0,0.01623501,0.06405926,-0.02893900,-0.12274550,-0.11883310,-0.0055383 7,-0.00700291,-0.00487801,0.00095896,0.00144929,0.00022060,0.00498675, 0.01104009,0.01443497,-0.00615667,-0.01342028,-0.02112497,0.03468833,0 .13067934,-0.04327675,-0.11877093,-0.22328500,-0.00430629,0.00213716,0 .00290161,0.00244548,-0.00015207,-0.00028977,-0.00507576,-0.01443497,- 0.01977723,0.00135562,0.00104026,0.00096591,0.04885772,0.13018052,0.23 948448\\-0.00000129,-0.00000035,0.,-0.00008291,-0.00002221,0.,0.000065 61,0.00001757,0.,0.00000475,0.00000705,-0.00000967,0.00000909,-0.00000 913,0.,0.00000475,0.00000705,0.00000967\\\@ The archive entry for this job was punched. THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 1 minutes 27.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:27:09 2026.