Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514820/Gau-27502.inp" -scrdir="/scratch/webmo-13362/514820/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 27503. 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 3-Sep-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=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=1,6=6,7=1,11=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 N-​methylidyne-methanaminium ylide --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 1.51536 -0.11871 0. C 2.69734 -0.21131 0. H 3.78401 -0.29644 0. H -0.32209 0.54064 -0.88998 H -0.32209 0.54064 0.88998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.1856 estimate D2E/DX2 ! ! R5 R(3,4) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A4 L(1,2,3,5,-1) 180.0 estimate D2E/DX2 ! ! A5 L(2,3,4,5,-1) 180.0 estimate D2E/DX2 ! ! A6 L(1,2,3,5,-2) 180.0 estimate D2E/DX2 ! ! A7 L(2,3,4,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,5) 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= 23 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 1.515357 -0.118715 0.000000 3 6 0 2.697335 -0.211312 0.000000 4 1 0 3.784006 -0.296443 0.000000 5 1 0 -0.322092 0.540638 -0.889981 6 1 0 -0.322092 0.540638 0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.520000 0.000000 3 C 2.705600 1.185600 0.000000 4 H 3.795600 2.275600 1.090000 0.000000 5 H 1.090000 2.145468 3.236424 4.284019 0.000000 6 H 1.090000 2.145468 3.236424 4.284019 1.779963 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 -0.046712 -1.361024 -0.000000 2 7 0 -0.046712 0.158976 0.000000 3 6 0 -0.046712 1.344576 0.000000 4 1 0 -0.046712 2.434576 0.000000 5 1 0 0.467119 -1.724358 0.889981 6 1 0 0.467119 -1.724358 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 247.2824249 8.9092229 8.7322957 Standard basis: 6-31G(d) (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.5717854543 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 51 RedAO= T EigKep= 2.52D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11356819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.619132556 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0125 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.43317 -10.26988 -10.18365 -0.95700 -0.70466 Alpha occ. eigenvalues -- -0.59843 -0.48050 -0.42833 -0.39750 -0.34427 Alpha occ. eigenvalues -- -0.17310 Alpha virt. eigenvalues -- -0.02015 0.00574 0.05577 0.14354 0.17708 Alpha virt. eigenvalues -- 0.20892 0.27857 0.46525 0.49393 0.50502 Alpha virt. eigenvalues -- 0.62124 0.62959 0.69652 0.78479 0.79464 Alpha virt. eigenvalues -- 0.81587 0.91422 0.91572 0.97072 1.02894 Alpha virt. eigenvalues -- 1.36071 1.40703 1.42069 1.47489 1.48705 Alpha virt. eigenvalues -- 1.49132 1.84896 1.86692 1.91004 1.91565 Alpha virt. eigenvalues -- 2.03504 2.13444 2.26308 2.63187 2.63691 Alpha virt. eigenvalues -- 2.66437 3.27736 3.84714 4.13183 4.43238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.331356 0.363976 -0.071087 0.001129 0.371505 0.371505 2 N 0.363976 6.270717 0.652611 -0.012705 -0.029046 -0.029046 3 C -0.071087 0.652611 5.055023 0.348614 -0.000327 -0.000327 4 H 0.001129 -0.012705 0.348614 0.379942 -0.000024 -0.000024 5 H 0.371505 -0.029046 -0.000327 -0.000024 0.567792 -0.053064 6 H 0.371505 -0.029046 -0.000327 -0.000024 -0.053064 0.567792 Mulliken charges: 1 1 C -0.368384 2 N -0.216506 3 C 0.015494 4 H 0.283067 5 H 0.143164 6 H 0.143164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082055 2 N -0.216506 3 C 0.298561 Electronic spatial extent (au): = 166.8157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1021 Y= 3.3140 Z= -0.0000 Tot= 3.4924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1928 YY= -13.2819 ZZ= -17.6145 XY= -2.5043 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1631 YY= 3.7479 ZZ= -0.5848 XY= -2.5043 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3889 YYY= 22.2757 ZZZ= -0.0000 XYY= 4.1598 XXY= 1.9502 XXZ= -0.0000 XZZ= 0.8347 YZZ= 0.1112 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0851 YYYY= -143.5183 ZZZZ= -23.3754 XXXY= 1.8605 XXXZ= 0.0000 YYYX= -5.6027 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -38.6249 XXZZ= -7.5932 YYZZ= -33.1764 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.2343 N-N= 5.757178545430D+01 E-N=-4.225488168289D+02 KE= 1.309771413341D+02 Symmetry A' KE= 1.260467087428D+02 Symmetry A" KE= 4.930432591322D+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 0.071763645 -0.009194283 -0.000000000 2 7 -0.044928142 0.024737859 -0.000000000 3 6 -0.025693844 -0.003350855 0.000000000 4 1 -0.017685485 -0.001808328 0.000000000 5 1 0.008271913 -0.005192197 -0.005857597 6 1 0.008271913 -0.005192197 0.005857597 ------------------------------------------------------------------- Cartesian Forces: Max 0.071763645 RMS 0.022499251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089566865 RMS 0.028980174 Search for a local minimum. Step number 1 out of a maximum of 23 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 0.30367 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 1.12405 R5 0.00000 0.00000 0.00000 0.00000 0.34813 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 D1 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 0.04528 A5 0.00000 0.00000 0.00000 0.00000 0.00235 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 A6 0.04528 A7 0.00000 0.00235 D1 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.00235 0.00235 0.04528 0.04528 0.05086 Eigenvalues --- 0.16000 0.16000 0.30367 0.34813 0.34813 Eigenvalues --- 0.34813 1.12405 RFO step: Lambda=-3.26894059D-02 EMin= 2.34830141D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.10974997 RMS(Int)= 0.02181766 Iteration 2 RMS(Cart)= 0.02659610 RMS(Int)= 0.00136164 Iteration 3 RMS(Cart)= 0.00176867 RMS(Int)= 0.00032043 Iteration 4 RMS(Cart)= 0.00000535 RMS(Int)= 0.00032039 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032039 ClnCor: largest displacement from symmetrization is 2.05D-01 for atom 6. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.08957 0.00000 -0.21035 -0.21035 2.66203 R2 2.05980 -0.00024 0.00000 -0.00049 -0.00049 2.05931 R3 2.05980 -0.00024 0.00000 -0.00049 -0.00049 2.05931 R4 2.24046 -0.04284 0.00000 -0.02926 -0.02926 2.21120 R5 2.05980 -0.01749 0.00000 -0.03628 -0.03628 2.02352 A1 1.91063 -0.00702 0.00000 -0.03725 -0.03647 1.87417 A2 1.91063 -0.00880 0.00000 -0.04032 -0.03990 1.87074 A3 1.91063 0.01808 0.00000 0.06988 0.07025 1.98088 A4 3.14159 0.01284 0.00000 0.13006 0.13006 3.27165 A5 3.14159 0.00328 0.00000 0.07393 0.07393 3.21553 A6 3.14159 0.01065 0.00000 0.10790 0.10790 3.24949 A7 3.14159 0.00180 0.00000 0.04066 0.04066 3.18225 D1 2.09440 -0.00291 0.00000 -0.02752 -0.02815 2.06624 Item Value Threshold Converged? Maximum Force 0.089567 0.000450 NO RMS Force 0.028980 0.000300 NO Maximum Displacement 0.234815 0.001800 NO RMS Displacement 0.133869 0.001200 NO Predicted change in Energy=-1.710927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064771 -0.008032 -0.001127 2 7 0 1.471109 -0.032284 -0.078732 3 6 0 2.632109 -0.170231 -0.031556 4 1 0 3.684288 -0.334001 0.081193 5 1 0 -0.301930 0.496519 -0.894711 6 1 0 -0.197834 0.502836 0.924932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.408687 0.000000 3 C 2.572636 1.170117 0.000000 4 H 3.635098 2.239368 1.070801 0.000000 5 H 1.089740 2.022158 3.130203 4.187134 0.000000 6 H 1.089740 2.019670 3.062101 4.059934 1.822629 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(C2H1N1),X(H2)] New FWG=C01 [X(C2H3N1)] 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 1.276773 0.023054 -0.134441 2 7 0 -0.122427 -0.049397 0.011809 3 6 0 -1.291475 0.000557 0.014061 4 1 0 -2.355452 0.115337 -0.023262 5 1 0 1.699475 -0.865599 0.333696 6 1 0 1.601171 0.954372 0.329183 --------------------------------------------------------------------- Rotational constants (GHZ): 237.0331180 9.8542758 9.6072180 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.7607303656 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.40D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.517204 -0.508626 0.479731 -0.493617 Ang=-117.71 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.637049562 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.052725959 0.009094185 -0.008007751 2 7 -0.044692056 -0.001331186 0.009241871 3 6 0.004700572 0.000609625 0.001749833 4 1 -0.004340937 -0.001248250 -0.003593426 5 1 -0.005067122 -0.004174099 -0.000896455 6 1 -0.003326417 -0.002950275 0.001505928 ------------------------------------------------------------------- Cartesian Forces: Max 0.052725959 RMS 0.016892145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044773690 RMS 0.013093154 Search for a local minimum. Step number 2 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-02 DEPred=-1.71D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0372D-01 Trust test= 1.05D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.18369 R2 0.00176 0.34817 R3 0.00176 0.00005 0.34817 R4 -0.01047 0.00198 0.00198 1.16813 R5 -0.01307 0.00057 0.00057 0.00820 0.34864 A1 0.00419 0.00048 0.00048 0.01365 0.00321 A2 0.01129 0.00066 0.00066 0.02140 0.00547 A3 0.00195 -0.00071 -0.00071 -0.01664 -0.00328 A4 -0.03088 -0.00104 -0.00104 -0.03948 -0.01100 A5 -0.01935 -0.00042 -0.00042 -0.01895 -0.00569 A6 -0.00137 -0.00036 -0.00035 -0.00937 -0.00207 A7 -0.00147 -0.00004 -0.00004 -0.00158 -0.00046 D1 0.02881 0.00061 0.00061 0.02789 0.00841 A1 A2 A3 A4 A5 A1 0.16377 A2 0.00563 0.16820 A3 -0.00503 -0.00781 0.16625 A4 -0.00978 -0.01378 0.01424 0.06740 A5 -0.00442 -0.00601 0.00676 0.00913 0.00585 A6 -0.00268 -0.00407 0.00348 0.00721 0.00333 A7 -0.00038 -0.00052 0.00057 0.00081 0.00032 D1 0.00648 0.00880 -0.00995 -0.01333 -0.00509 A6 A7 D1 A6 0.04717 A7 0.00028 0.00238 D1 -0.00489 -0.00046 0.00974 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00248 0.04371 0.04793 0.06102 Eigenvalues --- 0.15865 0.17248 0.20834 0.34804 0.34813 Eigenvalues --- 0.35056 1.17184 RFO step: Lambda=-1.71245815D-02 EMin= 2.33835870D-03 Quartic linear search produced a step of 0.32751. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.14513161 RMS(Int)= 0.06242456 Iteration 2 RMS(Cart)= 0.08769806 RMS(Int)= 0.00910322 Iteration 3 RMS(Cart)= 0.00781245 RMS(Int)= 0.00246898 Iteration 4 RMS(Cart)= 0.00006182 RMS(Int)= 0.00246789 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00246789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66203 -0.04477 -0.06889 -0.20261 -0.27150 2.39053 R2 2.05931 0.00070 -0.00016 0.00213 0.00197 2.06128 R3 2.05931 0.00070 -0.00016 0.00212 0.00196 2.06127 R4 2.21120 0.00035 -0.00958 -0.00797 -0.01755 2.19365 R5 2.02352 -0.00445 -0.01188 -0.02170 -0.03358 1.98994 A1 1.87417 0.00302 -0.01194 0.07169 0.05387 1.92804 A2 1.87074 0.00481 -0.01307 0.05766 0.04075 1.91149 A3 1.98088 0.00268 0.02301 0.04962 0.06913 2.05001 A4 3.27165 -0.00775 0.04259 -0.18936 -0.14677 3.12488 A5 3.21553 -0.00456 0.02421 -0.40676 -0.38254 2.83299 A6 3.24949 0.00308 0.03534 0.02022 0.05556 3.30505 A7 3.18225 0.00109 0.01332 -0.00879 0.00453 3.18678 D1 2.06624 0.00849 -0.00922 0.15600 0.15097 2.21721 Item Value Threshold Converged? Maximum Force 0.044774 0.000450 NO RMS Force 0.013093 0.000300 NO Maximum Displacement 0.454960 0.001800 NO RMS Displacement 0.224861 0.001200 NO Predicted change in Energy=-1.226397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159385 0.029530 -0.003702 2 7 0 1.418451 -0.047185 0.091843 3 6 0 2.568012 -0.205043 0.125195 4 1 0 3.579236 -0.277273 -0.159561 5 1 0 -0.124234 0.477132 -0.957128 6 1 0 -0.248338 0.477646 0.903354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.265014 0.000000 3 C 2.423453 1.160828 0.000000 4 H 3.437121 2.187495 1.053032 0.000000 5 H 1.090783 1.937815 2.980768 3.862762 0.000000 6 H 1.090778 1.926702 3.000571 4.043515 1.864617 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.179453 -0.025327 -0.106035 2 7 0 -0.079802 0.037375 -0.003052 3 6 0 -1.240604 0.042765 0.002638 4 1 0 -2.244812 -0.267901 0.065333 5 1 0 1.546007 -0.980522 0.272180 6 1 0 1.624331 0.882173 0.304237 --------------------------------------------------------------------- Rotational constants (GHZ): 235.0801305 11.0632293 10.6929709 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 62.5394138102 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.96D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999894 -0.013555 -0.001248 0.005178 Ang= -1.67 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.634777020 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0075 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.054762457 0.022496901 0.005088988 2 7 0.035154575 -0.006604104 -0.000645557 3 6 0.029925981 -0.008402581 -0.010377026 4 1 0.011847752 0.000725159 0.008074316 5 1 -0.009429422 -0.004474657 0.001037036 6 1 -0.012736430 -0.003740718 -0.003177757 ------------------------------------------------------------------- Cartesian Forces: Max 0.054762457 RMS 0.018837123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077283474 RMS 0.026452135 Search for a local minimum. Step number 3 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.27D-03 DEPred=-1.23D-02 R=-1.85D-01 Trust test=-1.85D-01 RLast= 5.28D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40012 R2 0.00064 0.34817 R3 0.00321 0.00002 0.34815 R4 0.09789 0.00103 0.00191 1.20622 R5 0.01236 0.00042 0.00071 0.02031 0.35161 A1 0.04037 -0.00013 -0.00013 0.01436 0.00679 A2 0.07267 -0.00010 0.00017 0.03369 0.01196 A3 -0.00287 -0.00079 -0.00095 -0.02333 -0.00401 A4 0.00782 -0.00125 -0.00078 -0.02021 -0.00646 A5 0.05120 -0.00109 -0.00057 0.00366 0.00210 A6 -0.01856 -0.00020 -0.00034 -0.01538 -0.00399 A7 -0.01817 0.00011 -0.00003 -0.00749 -0.00233 D1 0.03715 0.00062 0.00078 0.03441 0.00948 A1 A2 A3 A4 A5 A1 0.15108 A2 -0.00397 0.16456 A3 -0.01044 -0.01406 0.16522 A4 -0.00343 -0.00294 0.01335 0.07432 A5 -0.00632 -0.00052 0.00182 0.02165 0.01883 A6 -0.00276 -0.00598 0.00455 0.00416 -0.00023 A7 -0.00053 -0.00246 0.00159 -0.00216 -0.00320 D1 0.01040 0.01384 -0.00951 -0.01182 -0.00052 A6 A7 D1 A6 0.04811 A7 0.00121 0.00329 D1 -0.00593 -0.00146 0.00972 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00424 0.03370 0.04641 0.08030 Eigenvalues --- 0.15794 0.17373 0.34800 0.34807 0.34933 Eigenvalues --- 0.41876 1.22318 RFO step: Lambda=-7.27563339D-03 EMin= 2.34663704D-03 Quartic linear search produced a step of -0.50954. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.13685899 RMS(Int)= 0.03694774 Iteration 2 RMS(Cart)= 0.05063885 RMS(Int)= 0.00494116 Iteration 3 RMS(Cart)= 0.00346642 RMS(Int)= 0.00243619 Iteration 4 RMS(Cart)= 0.00000983 RMS(Int)= 0.00243616 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00243616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39053 0.07728 0.13834 -0.05314 0.08521 2.47574 R2 2.06128 -0.00040 -0.00100 0.00068 -0.00032 2.06096 R3 2.06127 0.00058 -0.00100 0.00175 0.00075 2.06202 R4 2.19365 0.04237 0.00894 0.00677 0.01572 2.20936 R5 1.98994 0.00914 0.01711 -0.00793 0.00918 1.99912 A1 1.92804 0.00287 -0.02745 0.09363 0.06063 1.98867 A2 1.91149 0.01764 -0.02076 0.10220 0.07713 1.98861 A3 2.05001 -0.00510 -0.03522 0.06562 0.02622 2.07623 A4 3.12488 0.01394 0.07478 0.01002 0.08480 3.20968 A5 2.83299 0.02020 0.19492 0.10274 0.29767 3.13065 A6 3.30505 -0.00354 -0.02831 0.04039 0.01208 3.31713 A7 3.18678 -0.00544 -0.00231 -0.15528 -0.15759 3.02919 D1 2.21721 0.01596 -0.07693 0.28013 0.20640 2.42361 Item Value Threshold Converged? Maximum Force 0.077283 0.000450 NO RMS Force 0.026452 0.000300 NO Maximum Displacement 0.345046 0.001800 NO RMS Displacement 0.175307 0.001200 NO Predicted change in Energy=-1.006181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152547 0.088288 -0.003854 2 7 0 1.459197 -0.003312 -0.029290 3 6 0 2.611855 -0.196789 -0.000165 4 1 0 3.660231 -0.336441 0.023029 5 1 0 -0.283748 0.453121 -0.934433 6 1 0 -0.247569 0.449939 0.944713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.310103 0.000000 3 C 2.475778 1.169146 0.000000 4 H 3.533406 2.226716 1.057891 0.000000 5 H 1.090612 2.016302 3.111231 4.134624 0.000000 6 H 1.091175 2.016722 3.080155 4.091307 1.879496 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.208144 0.008222 -0.089641 2 7 0 -0.097337 -0.020625 0.016462 3 6 0 -1.266060 0.005211 -0.001437 4 1 0 -2.323574 0.025503 0.018197 5 1 0 1.696953 -0.920382 0.207332 6 1 0 1.655478 0.958656 0.205709 --------------------------------------------------------------------- Rotational constants (GHZ): 257.7587313 10.4970059 10.1564116 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.3179371147 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.33D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000220 -0.002086 0.001389 Ang= -0.29 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999917 0.012337 -0.000807 -0.003676 Ang= 1.48 deg. Keep R1 ints in memory in canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.645434063 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004185551 0.012241289 -0.002052015 2 7 -0.010840156 -0.002371460 0.003497889 3 6 0.014759413 -0.003500526 -0.000964990 4 1 0.004522024 0.000601247 -0.000367949 5 1 -0.002343818 -0.003528303 0.003659212 6 1 -0.001911913 -0.003442248 -0.003772147 ------------------------------------------------------------------- Cartesian Forces: Max 0.014759413 RMS 0.005868860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019445279 RMS 0.006751948 Search for a local minimum. Step number 4 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -8.38D-03 DEPred=-1.01D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 4.2426D-01 1.4641D+00 Trust test= 8.33D-01 RLast= 4.88D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.39926 R2 -0.00960 0.35011 R3 -0.00965 0.00238 0.35098 R4 0.12348 -0.00295 -0.00389 1.20111 R5 0.02752 -0.00295 -0.00336 0.03191 0.35765 A1 0.04838 0.00162 0.00107 -0.01184 0.00810 A2 0.06073 0.00430 0.00435 -0.00303 0.00886 A3 -0.01437 0.00266 0.00251 -0.05208 -0.00795 A4 -0.03695 0.00325 0.00435 -0.04289 -0.01654 A5 0.01593 0.00195 0.00321 -0.00709 -0.00655 A6 -0.02633 0.00165 0.00173 -0.02466 -0.00666 A7 -0.01359 -0.00011 -0.00027 -0.00604 -0.00155 D1 0.02579 0.00259 0.00303 0.03097 0.00699 A1 A2 A3 A4 A5 A1 0.12023 A2 -0.03672 0.13159 A3 -0.03254 -0.03555 0.15277 A4 -0.00440 -0.00153 0.01871 0.08161 A5 0.00131 0.01026 0.01361 0.02977 0.02278 A6 -0.00747 -0.00920 0.00302 0.00792 0.00480 A7 -0.00102 -0.00287 0.00079 -0.00217 -0.00304 D1 0.01108 0.01638 -0.00867 -0.01101 0.00036 A6 A7 D1 A6 0.04854 A7 0.00082 0.00317 D1 -0.00484 -0.00136 0.01217 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00605 0.02208 0.04603 0.08764 Eigenvalues --- 0.16197 0.16881 0.34488 0.34816 0.35111 Eigenvalues --- 0.41702 1.22682 RFO step: Lambda=-1.75491521D-03 EMin= 2.32963898D-03 Quartic linear search produced a step of 0.07923. Iteration 1 RMS(Cart)= 0.05749008 RMS(Int)= 0.01064553 Iteration 2 RMS(Cart)= 0.00728288 RMS(Int)= 0.00506018 Iteration 3 RMS(Cart)= 0.00011777 RMS(Int)= 0.00505755 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00505755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47574 0.00877 -0.01476 0.01185 -0.00292 2.47282 R2 2.06096 -0.00338 0.00013 -0.01194 -0.01181 2.04915 R3 2.06202 -0.00372 0.00021 -0.01272 -0.01251 2.04951 R4 2.20936 0.01945 -0.00015 0.01350 0.01335 2.22272 R5 1.99912 0.00439 -0.00193 0.00596 0.00403 2.00315 A1 1.98867 0.00209 0.00907 0.04169 0.03972 2.02839 A2 1.98861 0.00351 0.00934 0.04307 0.04259 2.03121 A3 2.07623 -0.00162 0.00755 0.04221 0.04007 2.11630 A4 3.20968 -0.00558 -0.00491 0.00417 -0.00074 3.20894 A5 3.13065 -0.00158 -0.00672 -0.10652 -0.11324 3.01741 A6 3.31713 -0.00091 0.00536 0.02652 0.03188 3.34901 A7 3.02919 -0.00059 -0.01213 -0.02241 -0.03453 2.99466 D1 2.42361 0.00625 0.02832 0.18577 0.21859 2.64221 Item Value Threshold Converged? Maximum Force 0.019445 0.000450 NO RMS Force 0.006752 0.000300 NO Maximum Displacement 0.114084 0.001800 NO RMS Displacement 0.061117 0.001200 NO Predicted change in Energy=-1.247337D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167676 0.148658 -0.004252 2 7 0 1.470108 0.022315 -0.010398 3 6 0 2.621933 -0.209119 0.046260 4 1 0 3.669829 -0.351416 -0.026606 5 1 0 -0.291487 0.422897 -0.947549 6 1 0 -0.285545 0.421472 0.942545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.308561 0.000000 3 C 2.480713 1.176211 0.000000 4 H 3.537747 2.231303 1.060021 0.000000 5 H 1.084365 2.035175 3.142470 4.140015 0.000000 6 H 1.084556 2.037093 3.107154 4.145069 1.890103 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.207416 0.003446 -0.064682 2 7 0 -0.097831 -0.018340 0.025792 3 6 0 -1.272648 0.024604 -0.012065 4 1 0 -2.328724 -0.060799 0.020437 5 1 0 1.716643 -0.934501 0.127124 6 1 0 1.688296 0.955382 0.132376 --------------------------------------------------------------------- Rotational constants (GHZ): 265.1757745 10.4334776 10.0747040 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.1744891747 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.55D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001507 -0.000312 0.000404 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.646458381 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001554710 0.006822239 -0.001079233 2 7 -0.006991980 -0.003303436 0.005078868 3 6 0.005061452 -0.003615523 -0.007126211 4 1 0.003339313 0.002478409 0.003216213 5 1 -0.001588794 -0.001454846 0.001388274 6 1 -0.001374701 -0.000926844 -0.001477910 ------------------------------------------------------------------- Cartesian Forces: Max 0.007126211 RMS 0.003832117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008221534 RMS 0.003523935 Search for a local minimum. Step number 5 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.02D-03 DEPred=-1.25D-03 R= 8.21D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 7.1352D-01 7.8410D-01 Trust test= 8.21D-01 RLast= 2.61D-01 DXMaxT set to 7.14D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47432 R2 0.00750 0.34618 R3 0.00959 -0.00171 0.34673 R4 0.04868 0.02630 0.02728 1.00195 R5 0.00771 0.00420 0.00434 -0.01512 0.34693 A1 0.00253 0.00609 0.00542 -0.06079 -0.00219 A2 0.03801 0.01112 0.01145 -0.05733 -0.00341 A3 -0.01928 -0.00052 -0.00117 -0.04141 -0.00562 A4 0.03106 -0.00295 -0.00184 0.01670 -0.00353 A5 0.01914 0.00884 0.01134 -0.03178 -0.00931 A6 -0.00250 -0.00315 -0.00356 0.00549 -0.00143 A7 -0.00510 -0.00303 -0.00356 0.00978 0.00101 D1 0.04076 0.00735 0.00828 0.00820 0.00027 A1 A2 A3 A4 A5 A1 0.10843 A2 -0.05563 0.11148 A3 -0.03138 -0.03559 0.15226 A4 -0.00223 0.01344 0.01167 0.08399 A5 -0.00644 0.00379 0.00838 0.04146 0.05037 A6 -0.00361 -0.00103 0.00322 0.00503 -0.00389 A7 0.00212 0.00161 0.00174 -0.00536 -0.01030 D1 0.00188 0.01211 -0.00697 0.00655 -0.00523 A6 A7 D1 A6 0.05211 A7 0.00326 0.00506 D1 0.00390 0.00267 0.01478 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.00627 0.02681 0.05410 0.10408 Eigenvalues --- 0.16172 0.16830 0.33937 0.34817 0.35094 Eigenvalues --- 0.48511 1.01047 RFO step: Lambda=-4.92298502D-03 EMin= 2.08169225D-03 Quartic linear search produced a step of 0.00863. Iteration 1 RMS(Cart)= 0.07881081 RMS(Int)= 0.07003555 Iteration 2 RMS(Cart)= 0.05481990 RMS(Int)= 0.01421999 Iteration 3 RMS(Cart)= 0.00479976 RMS(Int)= 0.01186195 Iteration 4 RMS(Cart)= 0.00002948 RMS(Int)= 0.01186188 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.01186188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47282 0.00191 -0.00003 -0.03741 -0.03743 2.43539 R2 2.04915 -0.00096 -0.00010 -0.02919 -0.02929 2.01986 R3 2.04951 -0.00095 -0.00011 -0.03181 -0.03192 2.01760 R4 2.22272 0.00822 0.00012 0.03488 0.03500 2.25771 R5 2.00315 0.00275 0.00003 0.01862 0.01866 2.02181 A1 2.02839 0.00143 0.00034 0.07543 0.05104 2.07943 A2 2.03121 0.00144 0.00037 0.06404 0.03977 2.07098 A3 2.11630 -0.00202 0.00035 0.03717 0.01289 2.12919 A4 3.20894 -0.00373 -0.00001 -0.23694 -0.23694 2.97200 A5 3.01741 0.00559 -0.00098 0.30768 0.30671 3.32411 A6 3.34901 -0.00385 0.00028 -0.04160 -0.04133 3.30768 A7 2.99466 -0.00272 -0.00030 -0.28710 -0.28740 2.70726 D1 2.64221 0.00229 0.00189 0.40376 0.40758 3.04978 Item Value Threshold Converged? Maximum Force 0.008222 0.000450 NO RMS Force 0.003524 0.000300 NO Maximum Displacement 0.224672 0.001800 NO RMS Displacement 0.111503 0.001200 NO Predicted change in Energy=-3.330438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197026 0.251988 0.013654 2 7 0 1.469703 0.057641 0.072019 3 6 0 2.620355 -0.229506 -0.072631 4 1 0 3.678619 -0.367412 0.003090 5 1 0 -0.268944 0.365374 -0.941585 6 1 0 -0.344245 0.376723 0.925454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.288753 0.000000 3 C 2.472207 1.194730 0.000000 4 H 3.536277 2.250496 1.069894 0.000000 5 H 1.068862 2.035924 3.075226 4.124638 0.000000 6 H 1.067667 2.029919 3.186305 4.193796 1.868592 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.196696 -0.020422 -0.017353 2 7 0 -0.088019 0.068303 0.032833 3 6 0 -1.275311 -0.049895 -0.028374 4 1 0 -2.338448 0.051289 0.036234 5 1 0 1.653584 -0.986029 0.019022 6 1 0 1.772683 0.878526 -0.010724 --------------------------------------------------------------------- Rotational constants (GHZ): 267.4375566 10.4749397 10.0920627 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.2211060188 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 3.04D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999868 0.015603 -0.000178 0.004462 Ang= 1.86 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.645284422 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.005343170 0.004265179 0.005113718 2 7 0.032785682 -0.010901662 -0.016623614 3 6 -0.014276945 -0.002907417 0.016258440 4 1 -0.003430069 0.006809495 -0.004625523 5 1 -0.003875365 0.001973012 -0.008840318 6 1 -0.005860133 0.000761393 0.008717296 ------------------------------------------------------------------- Cartesian Forces: Max 0.032785682 RMS 0.011321339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019742285 RMS 0.009401551 Search for a local minimum. Step number 6 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 6 5 DE= 1.17D-03 DEPred=-3.33D-03 R=-3.52D-01 Trust test=-3.52D-01 RLast= 6.40D-01 DXMaxT set to 3.57D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40668 R2 0.01204 0.35507 R3 0.01197 0.00724 0.35568 R4 -0.00416 0.00372 0.00340 1.02082 R5 -0.00299 -0.00151 -0.00163 -0.00907 0.34872 A1 0.00839 0.00426 0.00372 -0.05188 -0.00003 A2 0.02807 0.00940 0.00937 -0.05719 -0.00290 A3 -0.00117 0.00038 0.00012 -0.02569 -0.00200 A4 0.01302 0.00510 0.00557 -0.01023 -0.00953 A5 -0.02702 -0.00865 -0.00739 -0.00879 -0.00219 A6 0.00099 -0.00397 -0.00432 0.01726 0.00147 A7 -0.00039 -0.00268 -0.00307 0.01439 0.00201 D1 0.02971 0.00536 0.00596 0.00698 0.00035 A1 A2 A3 A4 A5 A1 0.10878 A2 -0.05397 0.11087 A3 -0.03275 -0.03360 0.14454 A4 -0.00257 0.00801 0.01380 0.08198 A5 0.00022 0.00196 0.01517 0.01418 0.06541 A6 -0.00428 -0.00115 -0.00213 0.00244 -0.00020 A7 0.00132 0.00175 -0.00113 -0.00466 -0.00848 D1 0.00333 0.01126 -0.00440 0.00167 -0.00670 A6 A7 D1 A6 0.04828 A7 0.00161 0.00431 D1 0.00479 0.00329 0.01378 ITU= -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.01129 0.04772 0.05539 0.08699 Eigenvalues --- 0.16017 0.16410 0.34812 0.34866 0.35719 Eigenvalues --- 0.42046 1.02236 RFO step: Lambda=-2.12530570D-03 EMin= 1.91655884D-03 Quartic linear search produced a step of -0.60002. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.07133938 RMS(Int)= 0.03111836 Iteration 2 RMS(Cart)= 0.01587345 RMS(Int)= 0.00617800 Iteration 3 RMS(Cart)= 0.00096534 RMS(Int)= 0.00596303 Iteration 4 RMS(Cart)= 0.00000358 RMS(Int)= 0.00596303 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00596303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43539 0.01574 0.02246 -0.00206 0.02040 2.45579 R2 2.01986 0.01016 0.01758 -0.00045 0.01713 2.03698 R3 2.01760 0.01050 0.01915 -0.00068 0.01847 2.03607 R4 2.25771 -0.01974 -0.02100 0.00317 -0.01783 2.23988 R5 2.02181 -0.00460 -0.01119 0.00159 -0.00961 2.01220 A1 2.07943 -0.00101 -0.03063 0.00432 -0.01379 2.06564 A2 2.07098 0.00106 -0.02386 0.00371 -0.00788 2.06309 A3 2.12919 0.00003 -0.00773 0.00202 0.00653 2.13572 A4 2.97200 0.01041 0.14217 0.00184 0.14401 3.11601 A5 3.32411 -0.01226 -0.18403 -0.04729 -0.23132 3.09279 A6 3.30768 -0.00326 0.02480 -0.04479 -0.02000 3.28768 A7 2.70726 -0.00212 0.17245 -0.35045 -0.17800 2.52926 D1 3.04978 0.00091 -0.24455 0.12827 -0.11849 2.93129 Item Value Threshold Converged? Maximum Force 0.019742 0.000450 NO RMS Force 0.009402 0.000300 NO Maximum Displacement 0.133365 0.001800 NO RMS Displacement 0.078192 0.001200 NO Predicted change in Energy=-2.006743D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186141 0.223839 0.001833 2 7 0 1.466838 0.003835 0.017297 3 6 0 2.618442 -0.276087 -0.002058 4 1 0 3.682811 -0.305693 -0.009970 5 1 0 -0.290670 0.405235 -0.947730 6 1 0 -0.311049 0.403678 0.940628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.299548 0.000000 3 C 2.483149 1.185295 0.000000 4 H 3.536558 2.237653 1.064811 0.000000 5 H 1.077926 2.044806 3.133915 4.144076 0.000000 6 H 1.077440 2.042865 3.151612 4.166265 1.888469 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.204477 -0.004790 -0.021482 2 7 0 -0.094502 0.012751 0.012719 3 6 0 -1.278622 -0.004465 -0.037144 4 1 0 -2.328318 -0.011156 0.141507 5 1 0 1.705925 -0.955449 0.060503 6 1 0 1.728779 0.932882 0.060713 --------------------------------------------------------------------- Rotational constants (GHZ): 273.1754923 10.4025696 10.0408865 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.1329814376 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.87D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 0.005784 -0.000169 0.001516 Ang= 0.69 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999916 -0.012637 -0.000020 -0.002920 Ang= -1.49 deg. Keep R1 ints in memory in canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.649328633 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001697334 0.002152863 0.001269741 2 7 0.009261588 0.003559819 -0.002571363 3 6 -0.007201483 -0.014057464 0.001058645 4 1 0.000261057 0.008634099 0.000140685 5 1 -0.001737542 -0.000127379 -0.002255179 6 1 -0.002280954 -0.000161937 0.002357471 ------------------------------------------------------------------- Cartesian Forces: Max 0.014057464 RMS 0.005046049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008922493 RMS 0.003848278 Search for a local minimum. Step number 7 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 DE= -2.87D-03 DEPred=-2.01D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 5.67D-01 DXNew= 6.0000D-01 1.7024D+00 Trust test= 1.43D+00 RLast= 5.67D-01 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.41103 R2 0.00711 0.37628 R3 0.00845 0.02417 0.36919 R4 0.01268 -0.06169 -0.04833 1.22213 R5 -0.00002 -0.01344 -0.01086 0.02656 0.35415 A1 0.01296 -0.01059 -0.00794 -0.00573 0.00815 A2 0.02796 0.01041 0.01040 -0.06121 -0.00444 A3 -0.00431 0.01107 0.00861 -0.05915 -0.00820 A4 0.01603 0.00146 0.00229 0.00511 -0.00428 A5 -0.00647 -0.07999 -0.06372 0.21277 0.03769 A6 -0.00483 0.01267 0.00847 -0.03392 -0.00686 A7 0.00409 -0.01723 -0.01490 0.06145 0.01190 D1 0.03130 0.00061 0.00242 0.02104 0.00219 A1 A2 A3 A4 A5 A1 0.11954 A2 -0.05482 0.11018 A3 -0.04050 -0.03323 0.15005 A4 0.00133 0.01027 0.01187 0.07671 A5 0.05150 -0.00166 -0.02167 0.03028 0.31010 A6 -0.01639 0.00043 0.00678 -0.00446 -0.05814 A7 0.01222 0.00235 -0.00850 -0.00534 0.04246 D1 0.00666 0.01040 -0.00699 0.00486 0.00957 A6 A7 D1 A6 0.06150 A7 -0.01193 0.01259 D1 0.00153 0.00781 0.01435 ITU= 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.01518 0.04800 0.07002 0.15884 Eigenvalues --- 0.16185 0.24408 0.34769 0.34865 0.41268 Eigenvalues --- 0.45013 1.29146 RFO step: Lambda=-3.14251572D-03 EMin= 6.15752058D-05 Quartic linear search produced a step of 0.93276. Iteration 1 RMS(Cart)= 0.08758266 RMS(Int)= 0.24405913 Iteration 2 RMS(Cart)= 0.04175938 RMS(Int)= 0.17679430 Iteration 3 RMS(Cart)= 0.02926234 RMS(Int)= 0.12074732 Iteration 4 RMS(Cart)= 0.03242245 RMS(Int)= 0.06714472 Iteration 5 RMS(Cart)= 0.03248328 RMS(Int)= 0.02382653 Iteration 6 RMS(Cart)= 0.00533936 RMS(Int)= 0.02238271 Iteration 7 RMS(Cart)= 0.00009274 RMS(Int)= 0.02238253 Iteration 8 RMS(Cart)= 0.00000002 RMS(Int)= 0.02238253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45579 0.00214 -0.01589 -0.00613 -0.02202 2.43377 R2 2.03698 0.00383 -0.01135 -0.00368 -0.01503 2.02195 R3 2.03607 0.00308 -0.01254 -0.00566 -0.01820 2.01786 R4 2.23988 -0.00600 0.01601 0.01179 0.02780 2.26769 R5 2.01220 0.00002 0.00844 0.00914 0.01758 2.02978 A1 2.06564 -0.00148 0.03475 0.01220 -0.00037 2.06527 A2 2.06309 0.00164 0.02974 0.02218 0.00632 2.06941 A3 2.13572 0.00012 0.01812 0.00692 -0.02047 2.11525 A4 3.11601 -0.00338 -0.08668 -0.08300 -0.16968 2.94633 A5 3.09279 -0.00892 0.07031 -0.02469 0.04562 3.13841 A6 3.28768 -0.00081 -0.05720 -0.09153 -0.14873 3.13895 A7 2.52926 -0.00542 -0.43411 -0.56801 -1.00211 1.52714 D1 2.93129 0.00135 0.26964 0.23051 0.48904 -2.86285 Item Value Threshold Converged? Maximum Force 0.008922 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.261597 0.001800 NO RMS Displacement 0.145288 0.001200 NO Predicted change in Energy=-5.523257D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236221 0.345021 0.016966 2 7 0 1.468895 -0.026104 0.055169 3 6 0 2.593046 -0.397615 -0.140489 4 1 0 3.629733 -0.207124 0.066180 5 1 0 -0.262518 0.353153 -0.929623 6 1 0 -0.312864 0.387476 0.931797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.287897 0.000000 3 C 2.476071 1.200008 0.000000 4 H 3.438489 2.168435 1.074112 0.000000 5 H 1.069970 2.027669 3.056245 4.056494 0.000000 6 H 1.067808 2.028346 3.195384 4.080063 1.862417 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.191424 -0.013167 0.049401 2 7 0 -0.092356 0.071390 -0.009238 3 6 0 -1.280357 -0.083188 -0.078355 4 1 0 -2.228141 0.191498 0.345876 5 1 0 1.639072 -0.983824 0.001744 6 1 0 1.769163 0.870727 -0.109229 --------------------------------------------------------------------- Rotational constants (GHZ): 235.7116328 10.5512367 10.1872118 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.2304248482 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.06D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999089 0.042531 -0.000725 0.003570 Ang= 4.89 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.651821372 A.U. after 15 cycles NFock= 15 Conv=0.97D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002033705 -0.002688079 0.003620590 2 7 0.022837383 0.011063851 -0.016235691 3 6 -0.009624247 -0.028246289 0.021531094 4 1 -0.000510628 0.015748916 -0.009042060 5 1 -0.003715831 0.007558306 -0.009121512 6 1 -0.006952973 -0.003436704 0.009247580 ------------------------------------------------------------------- Cartesian Forces: Max 0.028246289 RMS 0.012727808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034811520 RMS 0.013096650 Search for a local minimum. Step number 8 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.49D-03 DEPred=-5.52D-03 R= 4.51D-01 Trust test= 4.51D-01 RLast= 1.14D+00 DXMaxT set to 6.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.41806 R2 0.01352 0.37239 R3 0.01423 0.02198 0.36824 R4 0.01014 -0.06242 -0.04920 1.22279 R5 0.00037 -0.01338 -0.01076 0.02647 0.35416 A1 0.01388 0.00232 0.00207 -0.00802 0.00857 A2 0.02709 0.01103 0.01077 -0.06113 -0.00445 A3 -0.00414 0.02384 0.01841 -0.06126 -0.00780 A4 0.01545 0.01222 0.01046 0.00348 -0.00396 A5 -0.02406 -0.06537 -0.05470 0.21413 0.03765 A6 0.01077 0.02760 0.02185 -0.03967 -0.00597 A7 0.01240 -0.00400 -0.00373 0.05753 0.01254 D1 0.03595 0.00927 0.00963 0.01865 0.00259 A1 A2 A3 A4 A5 A1 0.10466 A2 -0.05669 0.11008 A3 -0.05614 -0.03508 0.13369 A4 -0.01275 0.00870 -0.00278 0.06366 A5 0.01115 -0.00393 -0.06184 -0.00385 0.25755 A6 -0.01525 -0.00160 0.00620 -0.00658 -0.09946 A7 0.00627 0.00050 -0.01566 -0.01260 0.00382 D1 0.00177 0.00918 -0.01262 -0.00066 -0.01602 A6 A7 D1 A6 0.09606 A7 0.00608 0.01910 D1 0.01151 0.01072 0.01540 ITU= 0 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.01480 0.04014 0.06607 0.14673 Eigenvalues --- 0.16714 0.23921 0.34692 0.34867 0.40029 Eigenvalues --- 0.45650 1.28918 RFO step: Lambda=-6.12284439D-03 EMin= 3.54874700D-03 Quartic linear search produced a step of -0.24444. Iteration 1 RMS(Cart)= 0.08705830 RMS(Int)= 0.01276982 Iteration 2 RMS(Cart)= 0.01579205 RMS(Int)= 0.00031606 Iteration 3 RMS(Cart)= 0.00022164 RMS(Int)= 0.00024645 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43377 0.01144 0.00538 -0.00113 0.00425 2.43802 R2 2.02195 0.01314 0.00367 0.00938 0.01305 2.03501 R3 2.01786 0.01136 0.00445 0.00621 0.01066 2.02852 R4 2.26769 -0.00949 -0.00680 0.01548 0.00868 2.27637 R5 2.02978 0.00056 -0.00430 0.01592 0.01163 2.04141 A1 2.06527 -0.00131 0.00009 -0.02146 -0.02083 2.04444 A2 2.06941 0.00037 -0.00155 -0.01600 -0.01707 2.05234 A3 2.11525 -0.00075 0.00500 -0.04536 -0.03989 2.07537 A4 2.94633 -0.00511 0.04148 -0.12652 -0.08504 2.86128 A5 3.13841 -0.03481 -0.01115 -0.10129 -0.11244 3.02597 A6 3.13895 0.01975 0.03636 0.01301 0.04936 3.18832 A7 1.52714 0.00508 0.24496 -0.25691 -0.01196 1.51518 D1 -2.86285 0.00711 -0.11954 0.34279 0.22347 -2.63938 Item Value Threshold Converged? Maximum Force 0.034812 0.000450 NO RMS Force 0.013097 0.000300 NO Maximum Displacement 0.156313 0.001800 NO RMS Displacement 0.095734 0.001200 NO Predicted change in Energy=-3.774418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264694 0.407580 0.028353 2 7 0 1.485327 -0.000452 0.118041 3 6 0 2.565155 -0.480333 -0.115949 4 1 0 3.589717 -0.157414 -0.002069 5 1 0 -0.206507 0.338782 -0.937516 6 1 0 -0.345874 0.346644 0.909140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.290147 0.000000 3 C 2.470087 1.204601 0.000000 4 H 3.372821 2.113651 1.080266 0.000000 5 H 1.076879 2.022767 3.004668 3.941141 0.000000 6 H 1.073449 2.024750 3.195119 4.071026 1.851925 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.185875 -0.027158 0.073799 2 7 0 -0.095594 0.111138 0.017313 3 6 0 -1.275472 -0.085194 -0.125537 4 1 0 -2.161948 0.104670 0.461902 5 1 0 1.578991 -1.020929 -0.058664 6 1 0 1.789701 0.812401 -0.213998 --------------------------------------------------------------------- Rotational constants (GHZ): 204.7112346 10.6472200 10.3170526 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.1904065147 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.62D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999910 -0.013083 -0.000687 0.002716 Ang= -1.53 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.657493256 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002285117 -0.008142507 0.006723541 2 7 0.005797231 0.007852181 -0.018485033 3 6 0.004029378 -0.023165283 0.016910847 4 1 -0.001443910 0.013212109 -0.005498573 5 1 -0.001247911 0.009207412 -0.006650638 6 1 -0.004849671 0.001036088 0.006999856 ------------------------------------------------------------------- Cartesian Forces: Max 0.023165283 RMS 0.010009903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028987217 RMS 0.009639375 Search for a local minimum. Step number 9 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.67D-03 DEPred=-3.77D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 1.0091D+00 8.2281D-01 Trust test= 1.50D+00 RLast= 2.74D-01 DXMaxT set to 8.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.40360 R2 -0.00476 0.35013 R3 -0.00157 0.00274 0.35160 R4 0.01397 -0.05354 -0.04155 1.24097 R5 -0.00207 -0.01558 -0.01267 0.03127 0.35465 A1 0.01366 0.00180 0.00162 -0.00913 0.00828 A2 0.02182 0.00560 0.00607 -0.05386 -0.00406 A3 -0.00847 0.01975 0.01487 -0.05349 -0.00710 A4 0.01391 0.01395 0.01194 0.02142 -0.00043 A5 0.02692 -0.00471 -0.00226 0.18254 0.04232 A6 -0.01179 -0.00184 -0.00359 -0.03805 -0.01071 A7 0.00948 -0.00886 -0.00792 0.05274 0.01084 D1 0.03498 0.00444 0.00547 0.00173 -0.00129 A1 A2 A3 A4 A5 A1 0.10473 A2 -0.05712 0.10995 A3 -0.05660 -0.03463 0.13467 A4 -0.01384 0.01350 0.00280 0.07949 A5 0.01300 0.00913 -0.05279 -0.01489 0.09478 A6 -0.01533 -0.01117 -0.00206 -0.01297 -0.01580 A7 0.00656 -0.00227 -0.01845 -0.01798 0.01934 D1 0.00279 0.00358 -0.01884 -0.01644 0.00355 A6 A7 D1 A6 0.06184 A7 0.00279 0.02012 D1 0.01390 0.01550 0.03070 ITU= 1 0 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01910 0.03208 0.06383 0.09628 Eigenvalues --- 0.16158 0.19248 0.33719 0.34840 0.37340 Eigenvalues --- 0.41158 1.28278 RFO step: Lambda=-1.63804832D-02 EMin= 5.05027123D-03 Quartic linear search produced a step of 0.37138. Iteration 1 RMS(Cart)= 0.12831446 RMS(Int)= 0.08139168 Iteration 2 RMS(Cart)= 0.09457034 RMS(Int)= 0.01730420 Iteration 3 RMS(Cart)= 0.02270641 RMS(Int)= 0.00842573 Iteration 4 RMS(Cart)= 0.00037014 RMS(Int)= 0.00841355 Iteration 5 RMS(Cart)= 0.00000017 RMS(Int)= 0.00841355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43802 0.00711 0.00158 0.05896 0.06053 2.49856 R2 2.03501 0.00977 0.00485 0.04077 0.04562 2.08062 R3 2.02852 0.00844 0.00396 0.03769 0.04165 2.07017 R4 2.27637 0.00169 0.00322 0.06417 0.06740 2.34376 R5 2.04141 0.00200 0.00432 0.04466 0.04898 2.09038 A1 2.04444 -0.00198 -0.00774 0.08991 0.06454 2.10898 A2 2.05234 0.00186 -0.00634 0.13441 0.11076 2.16311 A3 2.07537 0.00141 -0.01481 -0.04709 -0.07927 1.99610 A4 2.86128 0.00358 -0.03158 -0.01383 -0.04541 2.81587 A5 3.02597 -0.02899 -0.04176 -0.40574 -0.44750 2.57847 A6 3.18832 0.01072 0.01833 0.14195 0.16029 3.34860 A7 1.51518 0.00130 -0.00444 0.23625 0.23181 1.74699 D1 -2.63938 -0.00215 0.08299 -0.39788 -0.31773 -2.95711 Item Value Threshold Converged? Maximum Force 0.028987 0.000450 NO RMS Force 0.009639 0.000300 NO Maximum Displacement 0.333334 0.001800 NO RMS Displacement 0.204331 0.001200 NO Predicted change in Energy=-1.188369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281348 0.327384 0.051281 2 7 0 1.529281 -0.074336 0.222878 3 6 0 2.617871 -0.626399 0.002742 4 1 0 3.519843 -0.012191 -0.178462 5 1 0 -0.142863 0.435505 -0.958965 6 1 0 -0.452966 0.404846 0.860525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.322181 0.000000 3 C 2.524162 1.240266 0.000000 4 H 3.264344 2.031569 1.106183 0.000000 5 H 1.101019 2.110156 3.110333 3.771609 0.000000 6 H 1.095488 2.136706 3.351014 4.127545 1.845981 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.194620 -0.052642 0.029360 2 7 0 -0.112254 0.146907 0.049893 3 6 0 -1.321194 -0.017828 -0.172791 4 1 0 -1.999869 -0.299238 0.654161 5 1 0 1.609289 -1.059429 -0.133953 6 1 0 1.935805 0.753136 -0.008871 --------------------------------------------------------------------- Rotational constants (GHZ): 173.0606304 10.2193722 9.9514480 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.7376630497 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 6.14D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.992843 -0.119338 -0.003930 0.002184 Ang= -13.72 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.660376005 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0113 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.021394515 -0.013625438 0.005636048 2 7 -0.029248384 0.005253614 -0.023472042 3 6 -0.012992292 0.010088750 0.001133014 4 1 -0.005009036 -0.000519286 0.008621418 5 1 0.011314006 -0.003659814 0.005669026 6 1 0.014541191 0.002462173 0.002412536 ------------------------------------------------------------------- Cartesian Forces: Max 0.029248384 RMS 0.012643775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051153576 RMS 0.018524264 Search for a local minimum. Step number 10 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.88D-03 DEPred=-1.19D-02 R= 2.43D-01 Trust test= 2.43D-01 RLast= 6.48D-01 DXMaxT set to 8.23D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51630 R2 0.02813 0.35536 R3 0.02676 0.00724 0.35548 R4 0.06017 -0.04019 -0.03005 1.25990 R5 0.01282 -0.01145 -0.00911 0.03736 0.35661 A1 0.02289 0.00565 0.00493 -0.00531 0.00955 A2 0.04023 0.01085 0.01059 -0.04631 -0.00164 A3 -0.03888 0.00747 0.00429 -0.06605 -0.01128 A4 -0.01934 -0.00058 -0.00058 0.00764 -0.00506 A5 -0.02585 -0.00931 -0.00621 0.16124 0.03587 A6 0.02977 0.00660 0.00367 -0.02112 -0.00540 A7 0.04234 0.00313 0.00240 0.06629 0.01530 D1 0.05073 0.00960 0.00992 0.00820 0.00082 A1 A2 A3 A4 A5 A1 0.10518 A2 -0.05558 0.11296 A3 -0.05819 -0.03970 0.14021 A4 -0.01528 0.00793 0.00801 0.08397 A5 0.00583 0.00082 -0.03012 0.01262 0.09276 A6 -0.01095 -0.00448 -0.01615 -0.02932 -0.02612 A7 0.00862 0.00317 -0.02544 -0.02503 -0.00198 D1 0.00393 0.00617 -0.02265 -0.02046 -0.00523 A6 A7 D1 A6 0.07404 A7 0.01694 0.02839 D1 0.02019 0.01978 0.03283 ITU= 0 1 0 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00688 0.02115 0.04159 0.05652 0.12567 Eigenvalues --- 0.16075 0.18325 0.33911 0.34837 0.36986 Eigenvalues --- 0.54799 1.29718 RFO step: Lambda=-5.66517544D-03 EMin= 6.88195459D-03 Quartic linear search produced a step of -0.39224. Iteration 1 RMS(Cart)= 0.11138330 RMS(Int)= 0.00957293 Iteration 2 RMS(Cart)= 0.01300398 RMS(Int)= 0.00228960 Iteration 3 RMS(Cart)= 0.00012822 RMS(Int)= 0.00228687 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00228687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49856 -0.05115 -0.02374 -0.04761 -0.07135 2.42721 R2 2.08062 -0.00907 -0.01789 -0.00024 -0.01813 2.06249 R3 2.07017 -0.00779 -0.01634 0.00100 -0.01533 2.05484 R4 2.34376 -0.02225 -0.02644 0.02103 -0.00541 2.33836 R5 2.09038 -0.00578 -0.01921 0.01708 -0.00213 2.08826 A1 2.10898 -0.00626 -0.02531 0.00858 -0.01190 2.09708 A2 2.16311 -0.00771 -0.04345 -0.00123 -0.04003 2.12308 A3 1.99610 0.01570 0.03109 -0.00047 0.03529 2.03139 A4 2.81587 0.01874 0.01781 0.11456 0.13237 2.94824 A5 2.57847 0.00285 0.17553 -0.17830 -0.00278 2.57570 A6 3.34860 -0.01232 -0.06287 0.01106 -0.05181 3.29679 A7 1.74699 -0.01468 -0.09093 -0.13073 -0.22166 1.52533 D1 -2.95711 -0.01005 0.12463 -0.04283 0.08293 -2.87418 Item Value Threshold Converged? Maximum Force 0.051154 0.000450 NO RMS Force 0.018524 0.000300 NO Maximum Displacement 0.243874 0.001800 NO RMS Displacement 0.121109 0.001200 NO Predicted change in Energy=-5.506360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291258 0.345392 0.023771 2 7 0 1.499843 -0.081993 0.103783 3 6 0 2.602500 -0.626396 -0.033862 4 1 0 3.513777 -0.001510 -0.049409 5 1 0 -0.207850 0.400204 -0.945296 6 1 0 -0.347014 0.419111 0.901014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.284422 0.000000 3 C 2.507894 1.237405 0.000000 4 H 3.241964 2.021355 1.105057 0.000000 5 H 1.091423 2.061383 3.127728 3.848960 0.000000 6 H 1.087374 2.073057 3.265993 3.998242 1.851644 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.182014 -0.024766 0.049721 2 7 0 -0.097693 0.079578 0.015068 3 6 0 -1.316711 -0.034389 -0.164315 4 1 0 -1.991857 -0.040412 0.710495 5 1 0 1.655393 -1.002572 -0.055213 6 1 0 1.828495 0.840875 -0.073200 --------------------------------------------------------------------- Rotational constants (GHZ): 190.8944714 10.3890315 10.1740326 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.5022595589 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.75D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997474 0.070921 -0.000024 -0.003891 Ang= 8.15 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.666892201 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004950207 -0.009462366 0.000904361 2 7 0.011504211 -0.001981714 -0.011602333 3 6 -0.012219639 0.007465657 0.007118892 4 1 -0.006553569 -0.000702589 0.000276548 5 1 0.006249353 0.002919238 0.000509743 6 1 0.005969851 0.001761773 0.002792789 ------------------------------------------------------------------- Cartesian Forces: Max 0.012219639 RMS 0.006580187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021060675 RMS 0.007762527 Search for a local minimum. Step number 11 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -6.52D-03 DEPred=-5.51D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.3838D+00 8.7414D-01 Trust test= 1.18D+00 RLast= 2.91D-01 DXMaxT set to 8.74D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47665 R2 0.01813 0.35447 R3 0.02213 0.00663 0.35519 R4 -0.05026 -0.04846 -0.03774 1.22266 R5 -0.01702 -0.01343 -0.01110 0.03026 0.35553 A1 0.00796 0.00380 0.00366 -0.01971 0.00595 A2 0.02436 0.00919 0.00938 -0.05860 -0.00460 A3 0.00475 0.01226 0.00778 -0.03146 -0.00287 A4 0.01211 0.00425 0.00234 0.05076 0.00613 A5 -0.05617 -0.01321 -0.00915 0.13770 0.03004 A6 0.03849 0.00590 0.00404 -0.03966 -0.01084 A7 0.03791 0.00075 0.00155 0.03642 0.00704 D1 0.02111 0.00625 0.00750 -0.01626 -0.00517 A1 A2 A3 A4 A5 A1 0.10231 A2 -0.05836 0.11038 A3 -0.05053 -0.03248 0.12018 A4 -0.00794 0.01529 -0.01226 0.06641 A5 0.00071 -0.00425 -0.01659 0.02626 0.08542 A6 -0.01203 -0.00601 -0.01190 -0.02907 -0.02976 A7 0.00519 -0.00067 -0.01493 -0.01863 -0.00933 D1 -0.00136 0.00114 -0.00874 -0.00657 -0.01452 A6 A7 D1 A6 0.07911 A7 0.02069 0.02903 D1 0.01743 0.01270 0.02320 ITU= 1 0 1 0 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00830 0.02029 0.03862 0.04546 0.12139 Eigenvalues --- 0.15523 0.17047 0.34131 0.34837 0.36493 Eigenvalues --- 0.49581 1.25542 RFO step: Lambda=-5.25442764D-03 EMin= 8.29804300D-03 Quartic linear search produced a step of 0.24417. Iteration 1 RMS(Cart)= 0.09700702 RMS(Int)= 0.03572690 Iteration 2 RMS(Cart)= 0.04041309 RMS(Int)= 0.00694122 Iteration 3 RMS(Cart)= 0.00199813 RMS(Int)= 0.00660182 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00660182 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00660182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.42721 -0.00899 -0.01742 -0.03553 -0.05295 2.37425 R2 2.06249 -0.00221 -0.00443 -0.00932 -0.01375 2.04874 R3 2.05484 -0.00113 -0.00374 -0.00062 -0.00436 2.05048 R4 2.33836 -0.02106 -0.00132 -0.02329 -0.02461 2.31375 R5 2.08826 -0.00581 -0.00052 -0.01768 -0.01820 2.07006 A1 2.09708 -0.00330 -0.00291 0.01582 -0.00083 2.09625 A2 2.12308 -0.00371 -0.00977 -0.01968 -0.04319 2.07989 A3 2.03139 0.00843 0.00862 0.08035 0.07523 2.10662 A4 2.94824 0.00714 0.03232 0.22953 0.26185 3.21009 A5 2.57570 -0.00595 -0.00068 -0.10990 -0.11058 2.46512 A6 3.29679 0.00140 -0.01265 0.10983 0.09718 3.39397 A7 1.52533 -0.00227 -0.05412 0.28663 0.23251 1.75784 D1 -2.87418 -0.00545 0.02025 -0.31960 -0.29897 3.11003 Item Value Threshold Converged? Maximum Force 0.021061 0.000450 NO RMS Force 0.007763 0.000300 NO Maximum Displacement 0.227006 0.001800 NO RMS Displacement 0.127897 0.001200 NO Predicted change in Energy=-3.474651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258091 0.267680 -0.012128 2 7 0 1.462129 -0.091227 -0.016343 3 6 0 2.590265 -0.558624 0.072892 4 1 0 3.545371 -0.032955 -0.033887 5 1 0 -0.256873 0.454784 -0.947636 6 1 0 -0.246470 0.415149 0.937102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.256399 0.000000 3 C 2.475690 1.224383 0.000000 4 H 3.301071 2.084131 1.095426 0.000000 5 H 1.084145 2.029877 3.189775 3.940798 0.000000 6 H 1.085065 2.021085 3.121243 3.939756 1.885184 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.172100 0.003808 0.016775 2 7 0 -0.083791 -0.027722 -0.000081 3 6 0 -1.298687 0.046012 -0.133141 4 1 0 -2.069768 -0.146832 0.620651 5 1 0 1.739891 -0.918682 -0.027907 6 1 0 1.675938 0.960650 0.106023 --------------------------------------------------------------------- Rotational constants (GHZ): 209.3690132 10.6205329 10.3465740 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.2491561376 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.51D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998002 -0.062760 0.002563 -0.006826 Ang= -7.24 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.665347885 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.032382125 0.009762637 0.000947369 2 7 0.054872120 -0.004794348 0.005279900 3 6 -0.010454000 -0.011933984 -0.011281416 4 1 -0.009201607 0.007462739 0.005916968 5 1 -0.001883458 -0.003781229 -0.000570716 6 1 -0.000950931 0.003284185 -0.000292104 ------------------------------------------------------------------- Cartesian Forces: Max 0.054872120 RMS 0.016314473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034838999 RMS 0.014234272 Search for a local minimum. Step number 12 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 1.54D-03 DEPred=-3.47D-03 R=-4.44D-01 Trust test=-4.44D-01 RLast= 4.95D-01 DXMaxT set to 4.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59265 R2 0.02807 0.35499 R3 0.02230 0.00608 0.35453 R4 -0.08845 -0.05813 -0.04381 1.14095 R5 -0.02919 -0.01644 -0.01299 0.00618 0.34841 A1 -0.00550 0.00073 0.00209 -0.03513 0.00139 A2 0.04050 0.01000 0.00879 -0.07378 -0.00923 A3 -0.00181 0.01367 0.00954 -0.00001 0.00652 A4 -0.06129 -0.00324 0.00128 0.07128 0.01258 A5 -0.08773 -0.01940 -0.01144 0.11190 0.02267 A6 0.00720 0.00150 0.00254 -0.03762 -0.01023 A7 -0.01327 -0.00844 -0.00231 0.01589 0.00098 D1 0.01358 0.00435 0.00641 -0.03251 -0.00993 A1 A2 A3 A4 A5 A1 0.10025 A2 -0.06247 0.11163 A3 -0.04377 -0.03031 0.11143 A4 0.00027 0.00448 -0.00732 0.11258 A5 -0.00092 -0.01291 -0.00375 0.04817 0.08606 A6 -0.00970 -0.01147 -0.00800 -0.01000 -0.02054 A7 0.00499 -0.01230 -0.00118 0.01319 -0.00106 D1 -0.00424 -0.00189 -0.00247 -0.00213 -0.01946 A6 A7 D1 A6 0.08604 A7 0.03177 0.04158 D1 0.01831 0.00946 0.01993 ITU= -1 1 0 1 0 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01065 0.02069 0.04308 0.10419 0.11268 Eigenvalues --- 0.14445 0.16852 0.33263 0.34892 0.36550 Eigenvalues --- 0.60240 1.19044 RFO step: Lambda=-5.09626990D-03 EMin= 1.06459617D-02 Quartic linear search produced a step of -0.61524. Iteration 1 RMS(Cart)= 0.11996675 RMS(Int)= 0.04290514 Iteration 2 RMS(Cart)= 0.05652112 RMS(Int)= 0.00410072 Iteration 3 RMS(Cart)= 0.00298793 RMS(Int)= 0.00218688 Iteration 4 RMS(Cart)= 0.00001270 RMS(Int)= 0.00218686 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00218686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37425 0.03484 0.03258 -0.00381 0.02876 2.40302 R2 2.04874 0.00369 0.00846 -0.01283 -0.00437 2.04437 R3 2.05048 0.00063 0.00268 -0.00504 -0.00236 2.04812 R4 2.31375 -0.01781 0.01514 -0.01243 0.00271 2.31646 R5 2.07006 -0.00502 0.01120 -0.01579 -0.00460 2.06546 A1 2.09625 -0.00539 0.00051 -0.02273 -0.01764 2.07861 A2 2.07989 0.00448 0.02657 -0.03275 -0.00167 2.07822 A3 2.10662 0.00077 -0.04628 0.04615 0.00437 2.11099 A4 3.21009 -0.02030 -0.16110 0.07685 -0.08425 3.12584 A5 2.46512 -0.01469 0.06803 -0.19501 -0.12698 2.33814 A6 3.39397 -0.00913 -0.05979 0.05316 -0.00662 3.38735 A7 1.75784 -0.01663 -0.14305 -0.16995 -0.31300 1.44485 D1 3.11003 -0.00514 0.18394 -0.34078 -0.15758 2.95245 Item Value Threshold Converged? Maximum Force 0.034839 0.000450 NO RMS Force 0.014234 0.000300 NO Maximum Displacement 0.278361 0.001800 NO RMS Displacement 0.153351 0.001200 NO Predicted change in Energy=-4.101279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272796 0.231835 -0.003001 2 7 0 1.484637 -0.153263 -0.015655 3 6 0 2.601588 -0.657715 -0.039767 4 1 0 3.398069 0.084363 0.058079 5 1 0 -0.220826 0.446417 -0.941432 6 1 0 -0.183751 0.503171 0.941777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.271621 0.000000 3 C 2.493176 1.225819 0.000000 4 H 3.129346 1.929540 1.092994 0.000000 5 H 1.081833 2.031080 3.161983 3.771804 0.000000 6 H 1.083819 2.032511 3.173200 3.712918 1.884429 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.172983 0.002512 -0.003195 2 7 0 -0.098628 -0.001824 -0.005792 3 6 0 -1.315676 -0.037946 -0.147649 4 1 0 -1.851696 0.196117 0.775678 5 1 0 1.701817 -0.922212 0.185433 6 1 0 1.696434 0.951464 -0.015510 --------------------------------------------------------------------- Rotational constants (GHZ): 188.7312375 10.6350696 10.4228021 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.1684701809 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.15D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.997214 0.074329 -0.003821 -0.005048 Ang= 8.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991486 0.130064 -0.005853 0.001975 Ang= 14.96 deg. Keep R1 ints in memory in canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.667914291 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002387493 0.006033910 -0.000195186 2 7 0.001588702 -0.002046012 -0.001248429 3 6 -0.000863803 -0.000438050 0.007571999 4 1 0.007484028 -0.000130746 -0.005468902 5 1 -0.002347613 0.001242017 -0.001610370 6 1 -0.003473821 -0.004661119 0.000950889 ------------------------------------------------------------------- Cartesian Forces: Max 0.007571999 RMS 0.003643638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013230152 RMS 0.007357114 Search for a local minimum. Step number 13 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 DE= -1.02D-03 DEPred=-4.10D-03 R= 2.49D-01 Trust test= 2.49D-01 RLast= 5.67D-01 DXMaxT set to 4.37D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.53354 R2 0.02294 0.35456 R3 0.02210 0.00613 0.35470 R4 -0.02333 -0.05170 -0.04116 1.10222 R5 -0.01185 -0.01455 -0.01182 0.00252 0.35040 A1 0.00105 0.00163 0.00301 -0.02948 0.00524 A2 0.02719 0.00891 0.00890 -0.05683 -0.00434 A3 -0.02237 0.01180 0.00910 0.01823 0.01025 A4 -0.02806 0.00030 0.00314 0.06009 0.01410 A5 -0.05406 -0.01581 -0.00942 0.10181 0.02505 A6 0.02493 0.00379 0.00465 -0.02750 -0.00220 A7 0.02073 -0.00450 0.00054 0.01770 0.00863 D1 0.02418 0.00599 0.00841 -0.01593 -0.00035 A1 A2 A3 A4 A5 A1 0.10412 A2 -0.06023 0.10875 A3 -0.04360 -0.03536 0.10450 A4 0.00547 0.01341 -0.00012 0.11093 A5 0.00524 -0.00365 0.00377 0.04849 0.08803 A6 -0.00116 -0.00575 -0.00678 0.00026 -0.00797 A7 0.01531 -0.00230 0.00427 0.02130 0.00986 D1 0.00473 0.00219 -0.00337 0.01152 -0.00369 A6 A7 D1 A6 0.10468 A7 0.05375 0.06515 D1 0.03831 0.03443 0.04041 ITU= 0 -1 1 0 1 0 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01371 0.02661 0.04534 0.11173 0.13927 Eigenvalues --- 0.16138 0.17757 0.33653 0.34892 0.36749 Eigenvalues --- 0.55168 1.12905 RFO step: Lambda=-1.37061060D-03 EMin= 1.37076154D-02 Quartic linear search produced a step of -0.41261. Iteration 1 RMS(Cart)= 0.08180466 RMS(Int)= 0.00824271 Iteration 2 RMS(Cart)= 0.00579516 RMS(Int)= 0.00459329 Iteration 3 RMS(Cart)= 0.00003183 RMS(Int)= 0.00459325 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00459325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40302 0.00930 0.00998 0.00416 0.01414 2.41715 R2 2.04437 0.00106 0.00748 -0.00254 0.00493 2.04930 R3 2.04812 0.00113 0.00277 -0.00162 0.00115 2.04927 R4 2.31646 0.00696 0.00903 -0.00857 0.00047 2.31693 R5 2.06546 0.00488 0.00941 -0.00232 0.00709 2.07255 A1 2.07861 0.00271 0.00762 -0.00939 0.00780 2.08641 A2 2.07822 0.00049 0.01851 -0.01852 0.00954 2.08776 A3 2.11099 -0.00158 -0.03284 0.02030 -0.00299 2.10800 A4 3.12584 0.00761 -0.07328 0.07786 0.00459 3.13043 A5 2.33814 0.00696 0.09802 -0.01920 0.07882 2.41696 A6 3.38735 0.01211 -0.03736 0.05525 0.01789 3.40524 A7 1.44485 0.01323 0.03321 0.06067 0.09388 1.53873 D1 2.95245 0.01022 0.18838 -0.04747 0.14051 3.09296 Item Value Threshold Converged? Maximum Force 0.013230 0.000450 NO RMS Force 0.007357 0.000300 NO Maximum Displacement 0.153011 0.001800 NO RMS Displacement 0.081815 0.001200 NO Predicted change in Energy=-1.877176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.265177 0.267592 -0.002725 2 7 0 1.485134 -0.116837 0.001967 3 6 0 2.600365 -0.626214 0.007894 4 1 0 3.479039 0.030109 0.003294 5 1 0 -0.236679 0.442559 -0.948000 6 1 0 -0.240522 0.457598 0.937569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.279103 0.000000 3 C 2.500420 1.226066 0.000000 4 H 3.222630 1.999313 1.096745 0.000000 5 H 1.084444 2.044506 3.178809 3.857673 0.000000 6 H 1.084429 2.045291 3.179557 3.858853 1.885633 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.181529 0.000047 0.013052 2 7 0 -0.097546 -0.000076 0.004787 3 6 0 -1.313323 0.000302 -0.153722 4 1 0 -1.959833 -0.000996 0.732208 5 1 0 1.716170 -0.943099 0.038607 6 1 0 1.717249 0.942533 0.039698 --------------------------------------------------------------------- Rotational constants (GHZ): 196.5604652 10.4946304 10.2785567 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.8860628198 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.42D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.997226 -0.074374 0.002838 -0.000142 Ang= -8.54 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.669571489 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001066892 0.000391753 -0.000128457 2 7 0.005897175 0.001267769 0.000109735 3 6 -0.004232709 -0.001478034 -0.000049964 4 1 -0.001762829 0.000961171 0.000022579 5 1 -0.000532673 -0.000576436 -0.000175876 6 1 -0.000435856 -0.000566223 0.000221983 ------------------------------------------------------------------- Cartesian Forces: Max 0.005897175 RMS 0.001871509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005457922 RMS 0.002171614 Search for a local minimum. Step number 14 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 14 DE= -1.66D-03 DEPred=-1.88D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 7.3506D-01 5.6562D-01 Trust test= 8.83D-01 RLast= 1.89D-01 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61440 R2 0.02662 0.35515 R3 0.02260 0.00640 0.35498 R4 -0.03503 -0.05421 -0.04039 1.10474 R5 -0.01211 -0.01657 -0.01252 0.00759 0.35047 A1 0.00229 0.00191 0.00346 -0.02564 0.00643 A2 0.04001 0.01086 0.00971 -0.06332 -0.00587 A3 -0.01032 0.01238 0.00882 0.02117 0.01061 A4 -0.03221 -0.00582 0.00058 0.08996 0.02021 A5 -0.05646 -0.01957 -0.01087 0.11632 0.03040 A6 0.01780 -0.00045 0.00260 -0.00102 -0.00164 A7 0.01348 -0.00904 -0.00103 0.04701 0.01232 D1 0.02678 0.00361 0.00702 -0.00321 -0.00061 A1 A2 A3 A4 A5 A1 0.10413 A2 -0.06108 0.11138 A3 -0.04564 -0.03492 0.10197 A4 0.00681 0.00543 -0.00492 0.13589 A5 0.00648 -0.00932 0.00296 0.07080 0.10448 A6 0.00092 -0.00760 -0.01166 0.00316 0.00174 A7 0.01797 -0.00675 -0.00100 0.03509 0.02514 D1 0.00540 0.00163 -0.00566 0.01166 0.00154 A6 A7 D1 A6 0.09008 A7 0.04946 0.07182 D1 0.02937 0.03064 0.03550 ITU= 1 0 -1 1 0 1 0 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01565 0.02609 0.04450 0.11925 0.12631 Eigenvalues --- 0.16627 0.19595 0.33571 0.34955 0.37251 Eigenvalues --- 0.62667 1.14517 RFO step: Lambda=-2.48311600D-04 EMin= 1.56473493D-02 Quartic linear search produced a step of -0.06475. Iteration 1 RMS(Cart)= 0.01921177 RMS(Int)= 0.00052911 Iteration 2 RMS(Cart)= 0.00048769 RMS(Int)= 0.00015558 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00015558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41715 -0.00062 -0.00092 -0.00475 -0.00567 2.41149 R2 2.04930 0.00091 -0.00032 0.00015 -0.00017 2.04913 R3 2.04927 0.00030 -0.00007 -0.00091 -0.00098 2.04829 R4 2.31693 -0.00546 -0.00003 -0.00011 -0.00014 2.31679 R5 2.07255 -0.00084 -0.00046 0.00195 0.00149 2.07404 A1 2.08641 -0.00074 -0.00050 -0.00158 -0.00241 2.08400 A2 2.08776 0.00049 -0.00062 0.00078 -0.00016 2.08760 A3 2.10800 0.00029 0.00019 0.00367 0.00354 2.11154 A4 3.13043 -0.00340 -0.00030 -0.00858 -0.00887 3.12155 A5 2.41696 -0.00353 -0.00510 -0.01713 -0.02224 2.39473 A6 3.40524 0.00136 -0.00116 0.02353 0.02237 3.42761 A7 1.53873 -0.00118 -0.00608 -0.03830 -0.04438 1.49434 D1 3.09296 0.00118 -0.00910 0.06855 0.05945 -3.13078 Item Value Threshold Converged? Maximum Force 0.005458 0.000450 NO RMS Force 0.002172 0.000300 NO Maximum Displacement 0.036514 0.001800 NO RMS Displacement 0.019428 0.001200 NO Predicted change in Energy=-1.348445D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275609 0.282741 -0.001710 2 7 0 1.490191 -0.108627 0.006380 3 6 0 2.595306 -0.639418 0.012180 4 1 0 3.459716 0.036675 -0.004386 5 1 0 -0.227932 0.436344 -0.949693 6 1 0 -0.240377 0.447092 0.937230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.276105 0.000000 3 C 2.496310 1.225991 0.000000 4 H 3.193603 1.974908 1.097534 0.000000 5 H 1.084352 2.040346 3.170668 3.827805 0.000000 6 H 1.083910 2.042099 3.174479 3.840022 1.886995 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.177899 -0.001051 0.017978 2 7 0 -0.098186 0.001755 0.011584 3 6 0 -1.311997 0.003893 -0.160788 4 1 0 -1.931882 -0.022693 0.744539 5 1 0 1.708277 -0.946747 0.004633 6 1 0 1.715495 0.940106 0.026603 --------------------------------------------------------------------- Rotational constants (GHZ): 193.1487531 10.5471147 10.3372032 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.9841866888 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.32D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999969 -0.007903 -0.000645 0.000182 Ang= -0.91 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 canonical form, NReq=11353408. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -132.669639705 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001342639 -0.000342565 -0.000312288 2 7 0.002224714 -0.001187952 0.000147695 3 6 -0.000004134 0.001048344 -0.000827300 4 1 0.000583684 -0.000536050 0.000680743 5 1 -0.000859590 0.000197561 -0.000108178 6 1 -0.000602036 0.000820663 0.000419327 ------------------------------------------------------------------- Cartesian Forces: Max 0.002224714 RMS 0.000858819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002943455 RMS 0.001242652 Search for a local minimum. Step number 15 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 14 15 DE= -6.82D-05 DEPred=-1.35D-04 R= 5.06D-01 TightC=F SS= 1.41D+00 RLast= 8.14D-02 DXNew= 9.5125D-01 2.4429D-01 Trust test= 5.06D-01 RLast= 8.14D-02 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64711 R2 0.02117 0.35332 R3 0.02306 0.00529 0.35592 R4 0.01272 -0.04241 -0.02551 1.07294 R5 -0.00650 -0.01595 -0.01124 0.00530 0.34951 A1 0.00904 0.00363 0.00701 -0.02269 0.00734 A2 0.03740 0.01118 0.00931 -0.06604 -0.00590 A3 -0.01881 0.01254 0.00524 0.00332 0.00934 A4 -0.00477 -0.00486 0.00592 0.09525 0.02032 A5 -0.02183 -0.01721 -0.00245 0.12357 0.03134 A6 -0.01280 -0.00366 -0.00426 0.00345 -0.00172 A7 0.00511 -0.00727 -0.00119 0.03976 0.01205 D1 0.00377 0.00122 0.00094 -0.00780 -0.00157 A1 A2 A3 A4 A5 A1 0.10682 A2 -0.06216 0.11145 A3 -0.05182 -0.03412 0.10948 A4 0.01214 0.00346 -0.01393 0.15027 A5 0.01411 -0.01237 -0.01104 0.09107 0.13205 A6 -0.00289 -0.00506 -0.00164 -0.01028 -0.01514 A7 0.01569 -0.00593 0.00013 0.02706 0.01504 D1 0.00078 0.00382 0.00479 -0.00038 -0.01482 A6 A7 D1 A6 0.09768 A7 0.05646 0.07398 D1 0.03786 0.03565 0.04456 ITU= 1 1 0 -1 1 0 1 0 1 -1 1 1 -1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.01583 0.02509 0.04773 0.12927 0.15907 Eigenvalues --- 0.17460 0.21596 0.33673 0.35193 0.37374 Eigenvalues --- 0.65541 1.10911 RFO step: Lambda=-2.97298517D-05 EMin= 1.58267847D-02 Quartic linear search produced a step of -0.32846. Iteration 1 RMS(Cart)= 0.01026666 RMS(Int)= 0.00011041 Iteration 2 RMS(Cart)= 0.00007214 RMS(Int)= 0.00006812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41149 0.00294 0.00186 0.00317 0.00503 2.41651 R2 2.04913 0.00034 0.00006 0.00114 0.00120 2.05033 R3 2.04829 0.00077 0.00032 0.00149 0.00181 2.05010 R4 2.31679 0.00039 0.00005 -0.00124 -0.00120 2.31559 R5 2.07404 0.00012 -0.00049 -0.00010 -0.00059 2.07345 A1 2.08400 0.00088 0.00079 0.00318 0.00411 2.08811 A2 2.08760 0.00008 0.00005 -0.00016 0.00003 2.08763 A3 2.11154 -0.00095 -0.00116 -0.00308 -0.00410 2.10744 A4 3.12155 0.00145 0.00291 0.00004 0.00295 3.12450 A5 2.39473 0.00202 0.00730 0.00740 0.01471 2.40943 A6 3.42761 -0.00107 -0.00735 0.01089 0.00354 3.43115 A7 1.49434 -0.00065 0.01458 -0.02465 -0.01007 1.48428 D1 -3.13078 -0.00106 -0.01953 0.00651 -0.01302 3.13939 Item Value Threshold Converged? Maximum Force 0.002943 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.017995 0.001800 NO RMS Displacement 0.010243 0.001200 NO Predicted change in Energy=-3.729435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272358 0.279585 -0.003202 2 7 0 1.490935 -0.108080 0.001509 3 6 0 2.597281 -0.634825 0.007643 4 1 0 3.468758 0.031820 0.004271 5 1 0 -0.237455 0.435530 -0.948172 6 1 0 -0.239364 0.450777 0.937952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.278764 0.000000 3 C 2.498306 1.225357 0.000000 4 H 3.205997 1.982766 1.097223 0.000000 5 H 1.084986 2.045663 3.177259 3.847875 0.000000 6 H 1.084867 2.045282 3.176564 3.846745 1.886186 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.179776 0.000102 0.016579 2 7 0 -0.098979 -0.000204 0.011637 3 6 0 -1.312309 -0.000160 -0.159620 4 1 0 -1.944130 0.001169 0.737430 5 1 0 1.716566 -0.942787 0.020220 6 1 0 1.715612 0.943399 0.019137 --------------------------------------------------------------------- Rotational constants (GHZ): 194.3711890 10.5193318 10.3078935 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.9253721740 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.36D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999962 0.008714 0.000294 -0.000252 Ang= 1.00 deg. Keep R1 ints in memory in canonical form, NReq=11353408. 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) = -132.669676130 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000577149 -0.000494540 -0.000045000 2 7 0.000073747 0.000176952 -0.000011669 3 6 -0.000349438 0.000167213 0.000030644 4 1 -0.000127983 -0.000062859 -0.000033171 5 1 -0.000046939 0.000110999 0.000089250 6 1 -0.000126535 0.000102236 -0.000030054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577149 RMS 0.000215880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479046 RMS 0.000211369 Search for a local minimum. Step number 16 out of a maximum of 23 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 12 11 13 14 15 16 DE= -3.64D-05 DEPred=-3.73D-05 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 9.5125D-01 7.1866D-02 Trust test= 9.77D-01 RLast= 2.40D-02 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70843 R2 0.02776 0.35476 R3 0.02555 0.00607 0.35548 R4 0.02627 -0.03743 -0.01632 1.05354 R5 0.00153 -0.01449 -0.00896 0.00150 0.34846 A1 0.01145 0.00474 0.00770 -0.01755 0.00912 A2 0.03261 0.01064 0.00843 -0.06573 -0.00588 A3 -0.01116 0.01290 0.00722 -0.00858 0.00733 A4 0.00795 -0.00493 0.00550 0.10037 0.02110 A5 -0.01090 -0.01681 -0.00302 0.13195 0.03352 A6 -0.02284 -0.00435 -0.00488 0.00098 -0.00302 A7 -0.00275 -0.00693 0.00047 0.03201 0.00992 D1 0.00693 0.00193 0.00236 -0.01530 -0.00302 A1 A2 A3 A4 A5 A1 0.10813 A2 -0.06310 0.11077 A3 -0.05128 -0.03315 0.10681 A4 0.01417 0.00319 -0.00986 0.15350 A5 0.01602 -0.01366 -0.00625 0.09513 0.13605 A6 -0.00464 -0.00467 -0.00380 -0.01506 -0.01970 A7 0.01526 -0.00561 -0.00501 0.02502 0.01377 D1 0.00056 0.00430 0.00205 -0.00100 -0.01471 A6 A7 D1 A6 0.10159 A7 0.05892 0.07371 D1 0.03931 0.03460 0.04444 ITU= 1 1 1 0 -1 1 0 1 0 1 -1 1 1 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.01664 0.02346 0.04652 0.13164 0.16112 Eigenvalues --- 0.17822 0.21532 0.33873 0.35139 0.37428 Eigenvalues --- 0.71467 1.09347 RFO step: Lambda=-2.04867790D-06 EMin= 1.66382971D-02 Quartic linear search produced a step of -0.01238. Iteration 1 RMS(Cart)= 0.00126287 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41651 -0.00048 -0.00006 -0.00052 -0.00058 2.41593 R2 2.05033 -0.00003 -0.00001 0.00001 -0.00000 2.05032 R3 2.05010 0.00005 -0.00002 0.00025 0.00023 2.05033 R4 2.31559 -0.00048 0.00001 -0.00047 -0.00046 2.31513 R5 2.07345 -0.00014 0.00001 -0.00040 -0.00039 2.07306 A1 2.08811 0.00003 -0.00005 0.00018 0.00012 2.08823 A2 2.08763 0.00013 -0.00000 0.00105 0.00105 2.08868 A3 2.10744 -0.00017 0.00005 -0.00124 -0.00120 2.10625 A4 3.12450 -0.00012 -0.00004 -0.00049 -0.00052 3.12398 A5 2.40943 -0.00008 -0.00018 -0.00000 -0.00018 2.40925 A6 3.43115 0.00014 -0.00004 0.00254 0.00249 3.43364 A7 1.48428 0.00004 0.00012 0.00175 0.00188 1.48615 D1 3.13939 -0.00010 0.00016 -0.00639 -0.00623 3.13316 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.003066 0.001800 NO RMS Displacement 0.001264 0.001200 NO Predicted change in Energy=-1.030959D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272318 0.277963 -0.002938 2 7 0 1.491104 -0.108025 0.002073 3 6 0 2.597240 -0.634656 0.007683 4 1 0 3.468523 0.031900 0.003560 5 1 0 -0.236635 0.436247 -0.947981 6 1 0 -0.240037 0.451378 0.937602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.278456 0.000000 3 C 2.497648 1.225116 0.000000 4 H 3.205669 1.982364 1.097018 0.000000 5 H 1.084985 2.045462 3.176629 3.846702 0.000000 6 H 1.084987 2.045726 3.177163 3.847313 1.885647 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.179443 -0.000038 0.015738 2 7 0 -0.099008 0.000142 0.011994 3 6 0 -1.312040 -0.000017 -0.159652 4 1 0 -1.944024 -0.000200 0.737033 5 1 0 1.715988 -0.943056 0.021175 6 1 0 1.716674 0.942591 0.021316 --------------------------------------------------------------------- Rotational constants (GHZ): 194.4706860 10.5231136 10.3116770 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.9357373623 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.35D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000466 0.000007 0.000051 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=11353408. 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) = -132.669677299 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000141642 -0.000091270 -0.000024980 2 7 -0.000052003 0.000097707 0.000009745 3 6 -0.000020111 -0.000035333 0.000004157 4 1 -0.000010942 0.000002797 0.000003552 5 1 -0.000045002 0.000017241 0.000046211 6 1 -0.000013584 0.000008858 -0.000038685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141642 RMS 0.000052382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102493 RMS 0.000039484 Search for a local minimum. Step number 17 out of a maximum of 23 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 10 12 11 13 14 15 16 17 DE= -1.17D-06 DEPred=-1.03D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-03 DXNew= 9.5125D-01 2.1669D-02 Trust test= 1.13D+00 RLast= 7.22D-03 DXMaxT set to 5.66D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.68124 R2 0.02554 0.35559 R3 0.02362 0.00729 0.35908 R4 0.00820 -0.03876 -0.02400 1.07477 R5 -0.00390 -0.01486 -0.01081 0.00583 0.34887 A1 0.01703 0.00570 0.00694 -0.00757 0.01233 A2 0.03380 0.01106 0.01146 -0.07431 -0.00809 A3 -0.03074 0.01156 0.00742 -0.03059 0.00168 A4 0.00314 -0.00572 0.00418 0.09745 0.01997 A5 -0.01456 -0.01726 -0.00321 0.12989 0.03277 A6 -0.01361 -0.00387 -0.00453 0.00863 -0.00111 A7 -0.00444 -0.00680 0.00147 0.03137 0.00958 D1 0.00235 0.00118 0.00021 -0.01189 -0.00251 A1 A2 A3 A4 A5 A1 0.10811 A2 -0.06544 0.11383 A3 -0.04840 -0.03038 0.09551 A4 0.01588 0.00266 -0.01333 0.15248 A5 0.01664 -0.01325 -0.00884 0.09419 0.13584 A6 -0.00657 -0.00510 0.00301 -0.01323 -0.01844 A7 0.01492 -0.00469 -0.00642 0.02432 0.01399 D1 0.00289 0.00293 -0.00180 -0.00141 -0.01529 A6 A7 D1 A6 0.09768 A7 0.05935 0.07457 D1 0.04024 0.03396 0.04402 ITU= 1 1 1 1 0 -1 1 0 1 0 1 -1 1 1 Eigenvalues --- 0.01756 0.02085 0.04691 0.12104 0.16240 Eigenvalues --- 0.17725 0.21485 0.33923 0.35323 0.37603 Eigenvalues --- 0.68998 1.11262 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-1.47776839D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11637 -0.11637 Iteration 1 RMS(Cart)= 0.00032948 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41593 -0.00010 -0.00007 -0.00011 -0.00018 2.41575 R2 2.05032 -0.00001 -0.00000 -0.00002 -0.00002 2.05031 R3 2.05033 -0.00003 0.00003 -0.00007 -0.00004 2.05029 R4 2.31513 -0.00002 -0.00005 0.00005 -0.00001 2.31513 R5 2.07306 -0.00001 -0.00005 0.00004 -0.00001 2.07306 A1 2.08823 0.00006 0.00001 0.00047 0.00049 2.08872 A2 2.08868 0.00001 0.00012 0.00002 0.00014 2.08882 A3 2.10625 -0.00006 -0.00014 -0.00049 -0.00063 2.10561 A4 3.12398 -0.00001 -0.00006 0.00020 0.00014 3.12412 A5 2.40925 -0.00001 -0.00002 -0.00006 -0.00008 2.40916 A6 3.43364 0.00003 0.00029 0.00101 0.00130 3.43494 A7 1.48615 -0.00001 0.00022 -0.00131 -0.00109 1.48506 D1 3.13316 -0.00001 -0.00073 0.00011 -0.00062 3.13254 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-7.388681D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2785 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.085 -DE/DX = 0.0 ! ! R3 R(1,6) 1.085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2251 -DE/DX = 0.0 ! ! R5 R(3,4) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6469 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 119.6724 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.679 -DE/DX = -0.0001 ! ! A4 L(1,2,3,5,-1) 178.9908 -DE/DX = 0.0 ! ! A5 L(2,3,4,5,-1) 138.0398 -DE/DX = 0.0 ! ! A6 L(1,2,3,5,-2) 196.7329 -DE/DX = 0.0 ! ! A7 L(2,3,4,5,-2) 85.1503 -DE/DX = 0.0 ! ! D1 D(2,1,6,5) 179.5167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272318 0.277963 -0.002938 2 7 0 1.491104 -0.108025 0.002073 3 6 0 2.597240 -0.634656 0.007683 4 1 0 3.468523 0.031900 0.003560 5 1 0 -0.236635 0.436247 -0.947981 6 1 0 -0.240037 0.451378 0.937602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.278456 0.000000 3 C 2.497648 1.225116 0.000000 4 H 3.205669 1.982364 1.097018 0.000000 5 H 1.084985 2.045462 3.176629 3.846702 0.000000 6 H 1.084987 2.045726 3.177163 3.847313 1.885647 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.179443 -0.000038 0.015738 2 7 0 -0.099008 0.000142 0.011994 3 6 0 -1.312040 -0.000017 -0.159652 4 1 0 -1.944024 -0.000200 0.737033 5 1 0 1.715988 -0.943056 0.021175 6 1 0 1.716674 0.942591 0.021316 --------------------------------------------------------------------- Rotational constants (GHZ): 194.4706860 10.5231136 10.3116770 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40783 -10.22479 -10.21787 -0.96957 -0.76413 Alpha occ. eigenvalues -- -0.55455 -0.49676 -0.48488 -0.39443 -0.33162 Alpha occ. eigenvalues -- -0.20661 Alpha virt. eigenvalues -- -0.00617 -0.00609 0.11985 0.16403 0.20139 Alpha virt. eigenvalues -- 0.23876 0.32825 0.43432 0.52092 0.52593 Alpha virt. eigenvalues -- 0.60913 0.65314 0.68541 0.69193 0.84418 Alpha virt. eigenvalues -- 0.86054 0.87392 0.91611 0.94426 0.96383 Alpha virt. eigenvalues -- 1.30239 1.35072 1.44595 1.53845 1.60665 Alpha virt. eigenvalues -- 1.63382 1.66116 1.93725 1.95035 2.07133 Alpha virt. eigenvalues -- 2.13143 2.14921 2.23165 2.48012 2.83035 Alpha virt. eigenvalues -- 2.87225 3.25582 3.98231 4.17903 4.38781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134623 0.497090 -0.112440 -0.000051 0.371553 0.371546 2 N 0.497090 6.052141 0.650058 -0.041742 -0.031818 -0.031799 3 C -0.112440 0.650058 5.300691 0.306322 0.001166 0.001169 4 H -0.000051 -0.041742 0.306322 0.572998 -0.000125 -0.000125 5 H 0.371553 -0.031818 0.001166 -0.000125 0.529347 -0.040360 6 H 0.371546 -0.031799 0.001169 -0.000125 -0.040360 0.529312 Mulliken charges: 1 1 C -0.262321 2 N -0.093930 3 C -0.146967 4 H 0.162724 5 H 0.170237 6 H 0.170257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078173 2 N -0.093930 3 C 0.015757 Electronic spatial extent (au): = 149.9167 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0799 Y= -0.0003 Z= 1.2850 Tot= 1.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8629 YY= -16.8624 ZZ= -19.5372 XY= 0.0007 XZ= -2.5671 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8913 YY= 0.8918 ZZ= -1.7831 XY= 0.0007 XZ= -2.5671 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0206 YYY= -0.0009 ZZZ= 1.9096 XYY= 2.3498 XXY= 0.0012 XXZ= 5.1488 XZZ= 0.1218 YZZ= -0.0000 YYZ= 0.4044 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.5258 YYYY= -22.3847 ZZZZ= -23.0756 XXXY= 0.0057 XXXZ= -10.6847 YYYX= -0.0005 YYYZ= 0.0002 ZZZX= -3.7535 ZZZY= -0.0000 XXYY= -27.2184 XXZZ= -33.1790 YYZZ= -7.9710 XXYZ= -0.0000 YYXZ= -0.6733 ZZXY= 0.0004 N-N= 6.093573736232D+01 E-N=-4.295911567044D+02 KE= 1.314148646708D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C2H3N1\BESSELMAN\03-Sep-202 0\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H3N N-​methy lidyne-methanaminium ylide\\0,1\C,0.2723183239,0.2779625718,-0.0029380 587\N,1.4911036928,-0.10802527,0.0020732257\C,2.5972403208,-0.63465589 83,0.0076828748\H,3.4685229303,0.0319002783,0.0035602029\H,-0.23663459 72,0.436247328,-0.9479805151\H,-0.2400371108,0.4513782003,0.9376022705 \\Version=ES64L-G16RevC.01\State=1-A\HF=-132.6696773\RMSD=3.390e-09\RM SF=5.238e-05\Dipole=-0.2541622,0.6094825,-0.0052661\Quadrupole=1.57431 87,-2.2371194,0.6628007,0.9994056,-0.0069672,0.0244158\PG=C01 [X(C2H3N 1)]\\@ The archive entry for this job was punched. THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 7 minutes 10.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:48:27 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-13362/514820/Gau-27503.chk" --------------------------------------------- C2H3N N-​methylidyne-methanaminium ylide --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.2723183239,0.2779625718,-0.0029380587 N,0,1.4911036928,-0.10802527,0.0020732257 C,0,2.5972403208,-0.6346558983,0.0076828748 H,0,3.4685229303,0.0319002783,0.0035602029 H,0,-0.2366345972,0.436247328,-0.9479805151 H,0,-0.2400371108,0.4513782003,0.9376022705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2785 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.085 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.085 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.2251 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.6469 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.6724 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.679 calculate D2E/DX2 analytically ! ! A4 L(1,2,3,5,-1) 178.9908 calculate D2E/DX2 analytically ! ! A5 L(2,3,4,5,-1) 138.0398 calculate D2E/DX2 analytically ! ! A6 L(1,2,3,5,-2) 196.7329 calculate D2E/DX2 analytically ! ! A7 L(2,3,4,5,-2) 85.1503 calculate D2E/DX2 analytically ! ! D1 D(2,1,6,5) 179.5167 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 0.272318 0.277963 -0.002938 2 7 0 1.491104 -0.108025 0.002073 3 6 0 2.597240 -0.634656 0.007683 4 1 0 3.468523 0.031900 0.003560 5 1 0 -0.236635 0.436247 -0.947981 6 1 0 -0.240037 0.451378 0.937602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.278456 0.000000 3 C 2.497648 1.225116 0.000000 4 H 3.205669 1.982364 1.097018 0.000000 5 H 1.084985 2.045462 3.176629 3.846702 0.000000 6 H 1.084987 2.045726 3.177163 3.847313 1.885647 6 6 H 0.000000 Stoichiometry C2H3N Framework group C1[X(C2H3N)] Deg. of freedom 12 Full point group C1 NOp 1 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 1.179443 -0.000038 0.015738 2 7 0 -0.099008 0.000142 0.011994 3 6 0 -1.312040 -0.000017 -0.159652 4 1 0 -1.944024 -0.000200 0.737033 5 1 0 1.715988 -0.943056 0.021175 6 1 0 1.716674 0.942591 0.021316 --------------------------------------------------------------------- Rotational constants (GHZ): 194.4706860 10.5231136 10.3116770 Standard basis: 6-31G(d) (6D, 7F) There are 51 symmetry adapted cartesian basis functions of A symmetry. There are 51 symmetry adapted basis functions of A symmetry. 51 basis functions, 96 primitive gaussians, 51 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.9357373623 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.35D-03 NBF= 51 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 51 Initial guess from the checkpoint file: "/scratch/webmo-13362/514820/Gau-27503.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11353408. 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) = -132.669677299 A.U. after 1 cycles NFock= 1 Conv=0.88D-09 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 51 NOA= 11 NOB= 11 NVA= 40 NVB= 40 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 canonical form, NReq=11316875. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 2.10D-15 4.76D-09 XBig12= 1.30D+02 1.02D+01. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-15 4.76D-09 XBig12= 2.09D+01 1.41D+00. 18 vectors produced by pass 2 Test12= 2.10D-15 4.76D-09 XBig12= 1.80D-01 1.36D-01. 18 vectors produced by pass 3 Test12= 2.10D-15 4.76D-09 XBig12= 3.09D-04 6.16D-03. 18 vectors produced by pass 4 Test12= 2.10D-15 4.76D-09 XBig12= 2.14D-07 1.01D-04. 8 vectors produced by pass 5 Test12= 2.10D-15 4.76D-09 XBig12= 1.75D-10 3.82D-06. 3 vectors produced by pass 6 Test12= 2.10D-15 4.76D-09 XBig12= 7.06D-14 9.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 101 with 21 vectors. Isotropic polarizability for W= 0.000000 30.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40783 -10.22479 -10.21787 -0.96957 -0.76413 Alpha occ. eigenvalues -- -0.55455 -0.49676 -0.48488 -0.39443 -0.33162 Alpha occ. eigenvalues -- -0.20661 Alpha virt. eigenvalues -- -0.00617 -0.00609 0.11985 0.16403 0.20139 Alpha virt. eigenvalues -- 0.23876 0.32825 0.43432 0.52092 0.52593 Alpha virt. eigenvalues -- 0.60913 0.65314 0.68541 0.69193 0.84418 Alpha virt. eigenvalues -- 0.86054 0.87392 0.91611 0.94426 0.96383 Alpha virt. eigenvalues -- 1.30239 1.35072 1.44595 1.53845 1.60665 Alpha virt. eigenvalues -- 1.63382 1.66116 1.93725 1.95035 2.07133 Alpha virt. eigenvalues -- 2.13143 2.14921 2.23165 2.48012 2.83035 Alpha virt. eigenvalues -- 2.87225 3.25582 3.98231 4.17903 4.38781 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.134623 0.497090 -0.112440 -0.000051 0.371553 0.371546 2 N 0.497090 6.052141 0.650058 -0.041742 -0.031818 -0.031799 3 C -0.112440 0.650058 5.300691 0.306322 0.001166 0.001169 4 H -0.000051 -0.041742 0.306322 0.572998 -0.000125 -0.000125 5 H 0.371553 -0.031818 0.001166 -0.000125 0.529347 -0.040360 6 H 0.371546 -0.031799 0.001169 -0.000125 -0.040360 0.529312 Mulliken charges: 1 1 C -0.262321 2 N -0.093930 3 C -0.146967 4 H 0.162724 5 H 0.170237 6 H 0.170257 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078173 2 N -0.093930 3 C 0.015757 APT charges: 1 1 C -0.206795 2 N 0.364926 3 C -0.425081 4 H 0.148186 5 H 0.059347 6 H 0.059416 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.088032 2 N 0.364926 3 C -0.276894 Electronic spatial extent (au): = 149.9167 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0799 Y= -0.0003 Z= 1.2850 Tot= 1.6785 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8629 YY= -16.8624 ZZ= -19.5372 XY= 0.0007 XZ= -2.5671 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8913 YY= 0.8918 ZZ= -1.7831 XY= 0.0007 XZ= -2.5671 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.0206 YYY= -0.0009 ZZZ= 1.9096 XYY= 2.3498 XXY= 0.0012 XXZ= 5.1488 XZZ= 0.1218 YZZ= -0.0000 YYZ= 0.4044 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -156.5258 YYYY= -22.3847 ZZZZ= -23.0756 XXXY= 0.0057 XXXZ= -10.6847 YYYX= -0.0005 YYYZ= 0.0002 ZZZX= -3.7535 ZZZY= -0.0000 XXYY= -27.2184 XXZZ= -33.1790 YYZZ= -7.9710 XXYZ= -0.0000 YYXZ= -0.6733 ZZXY= 0.0004 N-N= 6.093573736232D+01 E-N=-4.295911569857D+02 KE= 1.314148647686D+02 Exact polarizability: 58.541 0.001 17.477 0.925 -0.000 14.987 Approx polarizability: 125.902 0.002 22.608 8.892 0.000 20.655 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 -0.0008 0.0008 5.2880 7.8763 22.3666 Low frequencies --- 351.1500 494.0724 713.0366 Diagonal vibrational polarizability: 12.7377700 1.0991243 4.5997666 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 351.1495 494.0724 713.0366 Red. masses -- 3.3026 3.4445 1.2945 Frc consts -- 0.2399 0.4954 0.3878 IR Inten -- 3.4103 20.1898 77.6128 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.11 -0.00 0.00 0.00 -0.17 0.00 0.00 -0.16 2 7 0.00 0.36 0.00 -0.01 -0.00 0.37 -0.00 -0.00 0.03 3 6 0.00 -0.21 -0.00 0.05 -0.00 -0.16 0.00 -0.00 0.01 4 1 0.00 -0.44 -0.00 -0.52 0.00 -0.57 0.02 0.00 0.02 5 1 -0.42 -0.36 -0.05 0.00 -0.00 -0.32 -0.01 0.00 0.70 6 1 0.42 -0.36 0.05 0.00 0.00 -0.32 -0.01 -0.00 0.70 4 5 6 A A A Frequencies -- 956.0833 972.0099 1156.6235 Red. masses -- 1.3502 1.1137 1.3687 Frc consts -- 0.7272 0.6200 1.0788 IR Inten -- 325.3414 7.6898 6.0993 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.15 0.00 2 7 0.01 0.00 0.09 -0.00 0.02 -0.00 -0.00 -0.10 0.00 3 6 -0.04 -0.00 -0.13 0.00 -0.10 0.00 -0.00 0.00 -0.00 4 1 0.82 0.00 0.54 -0.00 0.80 -0.00 0.00 0.08 0.00 5 1 -0.02 0.01 -0.05 0.04 0.02 -0.41 -0.65 -0.23 -0.03 6 1 -0.02 -0.01 -0.05 -0.04 0.02 0.41 0.65 -0.23 0.03 7 8 9 A A A Frequencies -- 1240.4914 1521.7153 2020.3715 Red. masses -- 3.1702 1.3174 8.4676 Frc consts -- 2.8743 1.7974 20.3646 IR Inten -- 10.4329 1.3788 175.9842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.00 -0.01 -0.15 0.00 -0.00 -0.27 0.00 0.00 2 7 0.05 -0.00 -0.02 -0.00 0.00 -0.01 0.62 -0.00 0.01 3 6 0.32 0.00 0.05 0.06 0.00 0.01 -0.38 -0.00 -0.02 4 1 0.15 0.00 -0.14 0.01 -0.00 -0.04 -0.57 -0.00 0.01 5 1 -0.60 -0.15 -0.01 0.57 0.40 0.01 -0.17 0.04 0.02 6 1 -0.60 0.15 -0.01 0.57 -0.41 0.00 -0.17 -0.04 0.02 10 11 12 A A A Frequencies -- 3087.8235 3166.4461 3266.7327 Red. masses -- 1.0942 1.0481 1.1231 Frc consts -- 6.1470 6.1915 7.0613 IR Inten -- 23.1248 0.5581 5.2038 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.06 -0.00 0.00 -0.00 -0.10 -0.00 2 7 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.06 0.00 -0.06 -0.01 -0.00 0.00 0.00 -0.00 0.00 4 1 -0.60 -0.00 0.79 0.02 0.00 -0.02 0.00 -0.00 -0.00 5 1 -0.01 0.02 0.00 -0.34 0.62 -0.00 -0.35 0.61 -0.00 6 1 -0.01 -0.02 0.00 -0.34 -0.62 -0.00 0.35 0.61 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 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 -- 9.280274 171.502587 175.019176 X 0.999594 0.000003 -0.028483 Y -0.000005 1.000000 -0.000043 Z 0.028483 0.000043 0.999594 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 9.33312 0.50503 0.49488 Rotational constants (GHZ): 194.47069 10.52311 10.31168 Zero-point vibrational energy 113325.6 (Joules/Mol) 27.08546 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 505.23 710.86 1025.90 1375.59 1398.51 (Kelvin) 1664.12 1784.79 2189.41 2906.86 4442.69 4555.81 4700.10 Zero-point correction= 0.043163 (Hartree/Particle) Thermal correction to Energy= 0.046816 Thermal correction to Enthalpy= 0.047760 Thermal correction to Gibbs Free Energy= 0.019366 Sum of electronic and zero-point Energies= -132.626514 Sum of electronic and thermal Energies= -132.622861 Sum of electronic and thermal Enthalpies= -132.621917 Sum of electronic and thermal Free Energies= -132.650311 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.377 10.934 59.760 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 20.260 Vibrational 27.600 4.973 2.438 Vibration 1 0.728 1.573 1.161 Vibration 2 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.123657D-08 -8.907782 -20.510925 Total V=0 0.883081D+11 10.946000 25.204097 Vib (Bot) 0.200384D-19 -19.698137 -45.356637 Vib (Bot) 1 0.525023D+00 -0.279822 -0.644313 Vib (Bot) 2 0.334395D+00 -0.475740 -1.095431 Vib (V=0) 0.143102D+01 0.155645 0.358385 Vib (V=0) 1 0.122502D+01 0.088142 0.202954 Vib (V=0) 2 0.110151D+01 0.041990 0.096686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103288D+08 7.014051 16.150450 Rotational 0.597454D+04 3.776304 8.695262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141632 -0.000091268 -0.000024983 2 7 -0.000051989 0.000097703 0.000009745 3 6 -0.000020107 -0.000035328 0.000004158 4 1 -0.000010946 0.000002793 0.000003550 5 1 -0.000045004 0.000017240 0.000046209 6 1 -0.000013586 0.000008860 -0.000038681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141632 RMS 0.000052379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102479 RMS 0.000039481 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 0.68667 R2 0.01897 0.36799 R3 0.01725 0.00284 0.36562 R4 0.06497 -0.02460 -0.00756 0.84638 R5 -0.00073 -0.00482 -0.00019 0.00296 0.33493 A1 0.01715 0.00138 -0.01030 0.02306 0.00673 A2 0.01998 -0.00865 0.00528 -0.01533 -0.00353 A3 -0.03712 0.00727 0.00502 -0.00775 -0.00321 A4 -0.00897 -0.01289 0.00025 0.09627 0.02594 A5 -0.01715 -0.01507 0.00144 0.10665 0.03022 A6 -0.00697 0.00092 -0.00048 -0.01899 -0.00310 A7 -0.00375 -0.00688 0.00012 0.03416 0.00956 D1 0.00043 -0.00015 -0.00029 -0.00304 -0.00097 A1 A2 A3 A4 A5 A1 0.10082 A2 -0.06044 0.09545 A3 -0.04038 -0.03502 0.07540 A4 0.01982 -0.00773 -0.01212 0.15727 A5 0.02273 -0.01010 -0.01274 0.09663 0.12865 A6 -0.00022 -0.00096 0.00146 -0.01336 -0.02535 A7 0.01417 -0.00791 -0.00603 0.02592 0.01132 D1 0.00135 -0.00117 0.00011 -0.00256 -0.01512 A6 A7 D1 A6 0.08825 A7 0.05763 0.07297 D1 0.03893 0.03181 0.04130 ITU= 0 Eigenvalues --- 0.01539 0.01897 0.04217 0.10433 0.14107 Eigenvalues --- 0.16854 0.21256 0.34465 0.36521 0.36885 Eigenvalues --- 0.67867 0.90127 Angle between quadratic step and forces= 59.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037730 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.41593 -0.00010 0.00000 -0.00020 -0.00020 2.41573 R2 2.05032 -0.00001 0.00000 -0.00003 -0.00003 2.05030 R3 2.05033 -0.00003 0.00000 -0.00003 -0.00003 2.05029 R4 2.31513 -0.00002 0.00000 0.00006 0.00006 2.31519 R5 2.07306 -0.00001 0.00000 0.00001 0.00001 2.07307 A1 2.08823 0.00006 0.00000 0.00056 0.00056 2.08879 A2 2.08868 0.00001 0.00000 0.00011 0.00011 2.08879 A3 2.10625 -0.00006 0.00000 -0.00068 -0.00068 2.10557 A4 3.12398 -0.00001 0.00000 0.00015 0.00015 3.12413 A5 2.40925 -0.00001 0.00000 -0.00013 -0.00013 2.40912 A6 3.43364 0.00003 0.00000 0.00154 0.00154 3.43518 A7 1.48615 -0.00001 0.00000 -0.00130 -0.00130 1.48485 D1 3.13316 -0.00001 0.00000 -0.00069 -0.00069 3.13246 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000804 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-8.358772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2785 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.085 -DE/DX = 0.0 ! ! R3 R(1,6) 1.085 -DE/DX = 0.0 ! ! R4 R(2,3) 1.2251 -DE/DX = 0.0 ! ! R5 R(3,4) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.6469 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 119.6724 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.679 -DE/DX = -0.0001 ! ! A4 L(1,2,3,5,-1) 178.9908 -DE/DX = 0.0 ! ! A5 L(2,3,4,5,-1) 138.0398 -DE/DX = 0.0 ! ! A6 L(1,2,3,5,-2) 196.7329 -DE/DX = 0.0 ! ! A7 L(2,3,4,5,-2) 85.1503 -DE/DX = 0.0 ! ! D1 D(2,1,6,5) 179.5167 -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 0.660375D+00 0.167851D+01 0.559889D+01 x -0.254162D+00 -0.646015D+00 -0.215488D+01 y 0.609482D+00 0.154915D+01 0.516741D+01 z -0.526616D-02 -0.133853D-01 -0.446484D-01 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 0.303348D+02 0.449515D+01 0.500153D+01 aniso 0.423942D+02 0.628217D+01 0.698986D+01 xx 0.541149D+02 0.801900D+01 0.892234D+01 yx -0.131912D+02 -0.195473D+01 -0.217493D+01 yy 0.194124D+02 0.287661D+01 0.320066D+01 zx 0.157037D+00 0.232704D-01 0.258919D-01 zy -0.345913D-01 -0.512591D-02 -0.570334D-02 zz 0.174771D+02 0.258984D+01 0.288158D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.62371372 0.26363449 0.28677719 7 2.32543975 0.97649183 -1.27293049 6 3.75134565 1.57451509 -2.99601080 1 5.60000792 2.34930226 -2.46710462 1 -0.77468872 1.60976943 0.94724797 1 0.60148130 -1.67712254 0.94769725 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.660375D+00 0.167851D+01 0.559889D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.660375D+00 0.167851D+01 0.559889D+01 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 0.303348D+02 0.449515D+01 0.500153D+01 aniso 0.423942D+02 0.628217D+01 0.698986D+01 xx 0.362956D+02 0.537845D+01 0.598433D+01 yx 0.788844D+01 0.116895D+01 0.130063D+01 yy 0.207832D+02 0.307976D+01 0.342669D+01 zx -0.199312D+02 -0.295349D+01 -0.328620D+01 zy -0.835359D+01 -0.123787D+01 -0.137732D+01 zz 0.339255D+02 0.502725D+01 0.559357D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C2H3N1\BESSELMAN\03-Sep-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C2H3N N-​methylidyne-methanaminium ylide\\0,1\C,0.2723183239 ,0.2779625718,-0.0029380587\N,1.4911036928,-0.10802527,0.0020732257\C, 2.5972403208,-0.6346558983,0.0076828748\H,3.4685229303,0.0319002783,0. 0035602029\H,-0.2366345972,0.436247328,-0.9479805151\H,-0.2400371108,0 .4513782003,0.9376022705\\Version=ES64L-G16RevC.01\State=1-A\HF=-132.6 696773\RMSD=8.816e-10\RMSF=5.238e-05\ZeroPoint=0.0431634\Thermal=0.046 8159\ETot=-132.6228614\HTot=-132.6219172\GTot=-132.6503112\Dipole=-0.2 54162,0.6094825,-0.0052662\DipoleDeriv=-0.5363668,0.2011931,-0.002852, 0.0534891,-0.3989084,0.0057591,-0.0018683,0.0060262,0.3148898,1.013997 6,-0.5877618,0.0065069,-0.6075332,0.2698027,-0.0046235,0.0066907,-0.00 45319,-0.1890222,-0.6604868,0.3822348,-0.0038166,0.9365268,-0.4025729, 0.0029349,-0.007991,0.0020206,-0.2121828,0.1055407,-0.0899447,0.000641 6,-0.4738525,0.1780235,-0.0008148,0.0036555,-0.0002572,0.1609949,0.038 6208,0.047293,0.0191052,0.0454509,0.1772782,0.0556092,-0.0219636,0.001 9493,-0.0378577,0.0386944,0.0469857,-0.0195851,0.045919,0.1763769,-0.0 588649,0.0214767,-0.005207,-0.036822\Polar=54.114911,-13.191162,19.412 3505,0.1570367,-0.0345913,17.4770934\Quadrupole=1.5743189,-2.2371195,0 .6628006,0.9994056,-0.0069672,0.0244158\PG=C01 [X(C2H3N1)]\NImag=0\\0. 76889503,-0.22981688,0.14079102,0.00192373,0.00378750,0.65924626,-0.51 098658,0.13991340,-0.00178900,1.28087358,0.13673998,-0.08341200,0.0000 8266,-0.38621161,0.24711638,-0.00173686,0.00007850,-0.10146773,0.00478 188,-0.00165518,0.10922026,-0.06436220,0.03812824,-0.00039370,-0.64597 462,0.23629033,-0.00269858,0.89265724,0.04662849,-0.00789902,0.0001854 0,0.18083003,-0.14364465,0.00114593,-0.09227022,0.26457889,-0.00047356 ,0.00018335,0.00779243,-0.00224856,0.00120707,-0.02967780,0.00185370,- 0.00181921,0.05068187,0.00975453,-0.00267498,0.00003015,-0.05151365,-0 .01272132,0.00002632,-0.19594030,-0.12870664,0.00079648,0.23771462,-0. 00850787,0.00420618,0.00000320,0.04844285,-0.00986652,0.00014884,-0.18 380819,-0.12214214,0.00050076,0.14258377,0.12826028,0.00006843,0.00000 860,0.00602010,-0.00044718,0.00007157,0.00089696,0.00123030,0.00057448 ,-0.02809933,-0.00084125,-0.00065443,0.02160318,-0.10124671,0.02628005 ,-0.10895570,-0.03615342,0.01271622,-0.03000234,0.00679848,-0.00320576 ,0.00418451,-0.00000392,0.00062342,-0.00266786,0.12097824,0.02650138,- 0.02627667,0.03205612,0.00846704,-0.00501837,0.00637555,0.00084234,0.0 0464647,0.01481939,0.00077122,-0.00030941,-0.01056111,-0.03423813,0.02 418848,-0.11365177,0.03512729,-0.28676417,-0.00547461,0.00274096,0.010 38333,0.00436749,-0.00273372,-0.00043255,-0.00016917,0.00036054,-0.000 13363,0.12612447,-0.03895295,0.29107560,-0.10205406,0.02817017,0.10918 451,-0.03624532,0.01318640,0.02962957,0.00682141,-0.00327590,-0.004112 57,-0.00001128,0.00066603,0.00265756,0.00962733,-0.00234385,-0.0111964 1,0.12186193,0.02845490,-0.02740952,-0.03611489,0.00855829,-0.00517485 ,-0.00609364,0.00081750,0.00446045,-0.01489136,0.00074796,-0.00014840, 0.01056089,-0.00217580,0.00276950,0.00345787,-0.03640285,0.02550283,0. 11387003,-0.03918525,-0.28482689,0.00517747,-0.00244707,0.01064498,-0. 00435921,0.00264711,-0.00026461,0.00015746,-0.00035891,-0.00028728,0.0 1131691,-0.00373701,-0.01412859,-0.12616266,0.04308113,0.28886239\\-0. 00014163,0.00009127,0.00002498,0.00005199,-0.00009770,-0.00000975,0.00 002011,0.00003533,-0.00000416,0.00001095,-0.00000279,-0.00000355,0.000 04500,-0.00001724,-0.00004621,0.00001359,-0.00000886,0.00003868\\\@ The archive entry for this job was punched. KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 1 minutes 13.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 3 19:48:34 2020.