Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/375264/Gau-12880.inp" -scrdir="/scratch/webmo-13362/375264/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12881. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------- Acetonitrile (CH3CN) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C 1.42928 0.34488 0.01885 N 2.555 0.61652 0.0337 H -0.12522 -1.10601 0.00437 H -0.50617 0.42401 0.89608 H -0.47983 0.41386 -0.91512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4704 estimate D2E/DX2 ! ! R2 R(1,4) 1.1131 estimate D2E/DX2 ! ! R3 R(1,5) 1.1131 estimate D2E/DX2 ! ! R4 R(1,6) 1.1131 estimate D2E/DX2 ! ! R5 R(2,3) 1.1581 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.0204 estimate D2E/DX2 ! ! A2 A(2,1,5) 110.0204 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.0204 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.9165 estimate D2E/DX2 ! ! A5 A(4,1,6) 108.9165 estimate D2E/DX2 ! ! A6 A(5,1,6) 108.9165 estimate D2E/DX2 ! ! A7 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.6669 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.6669 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.6669 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 118.6662 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 27 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.429277 0.344884 0.018854 3 7 0 2.554998 0.616521 0.033704 4 1 0 -0.125217 -1.106014 0.004375 5 1 0 -0.506175 0.424011 0.896085 6 1 0 -0.479834 0.413865 -0.915118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470419 0.000000 3 N 2.628545 1.158126 0.000000 4 H 1.113088 2.126445 3.186148 0.000000 5 H 1.113088 2.126445 3.186148 1.811422 0.000000 6 H 1.113088 2.126445 3.186148 1.811422 1.811422 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.185414 2 6 0 0.000000 0.000000 0.285005 3 7 0 0.000000 0.000000 1.443131 4 1 0 0.000000 1.045825 -1.566485 5 1 0 0.905711 -0.522913 -1.566485 6 1 0 -0.905711 -0.522913 -1.566485 --------------------------------------------------------------------- Rotational constants (GHZ): 152.8243504 9.0990157 9.0990157 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 58.0030978721 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.20D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1748502. 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(RHF) = -131.924186850 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0035 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 48 NOA= 8 NOB= 8 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10593700D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 11 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1896596724D-01 E2= -0.5191542710D-01 alpha-beta T2 = 0.1111504259D+00 E2= -0.3083770858D+00 beta-beta T2 = 0.1896596724D-01 E2= -0.5191542710D-01 ANorm= 0.1071952592D+01 E2 = -0.4122079400D+00 EUMP2 = -0.13233639478992D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1729888. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.87D-03 Max=5.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.38D-03 Max=1.85D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=8.67D-04 Max=6.79D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.49D-04 Max=2.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.09D-05 Max=3.20D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.76D-05 Max=1.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.93D-06 Max=4.32D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.79D-07 Max=4.53D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=7.45D-08 Max=4.33D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=8.87D-09 Max=5.42D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-09 Max=5.47D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-11 Max=4.04D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.57771 -11.29384 -11.28338 -1.21632 -1.03096 Alpha occ. eigenvalues -- -0.69262 -0.62126 -0.62126 -0.55026 -0.45666 Alpha occ. eigenvalues -- -0.45666 Alpha virt. eigenvalues -- 0.19997 0.19997 0.21830 0.31744 0.31744 Alpha virt. eigenvalues -- 0.36097 0.43362 0.74302 0.74302 0.79329 Alpha virt. eigenvalues -- 0.84409 0.84409 0.88502 1.01378 1.07587 Alpha virt. eigenvalues -- 1.07587 1.09814 1.09814 1.14062 1.33305 Alpha virt. eigenvalues -- 1.61528 1.68042 1.68042 1.79067 1.79067 Alpha virt. eigenvalues -- 1.83500 2.19665 2.19665 2.27365 2.27365 Alpha virt. eigenvalues -- 2.46225 2.51122 2.51122 3.09014 3.09534 Alpha virt. eigenvalues -- 3.09534 3.56426 4.40590 4.50674 4.97928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.172887 0.265701 -0.058014 0.385874 0.385874 0.385874 2 C 0.265701 4.581629 0.941386 -0.035688 -0.035688 -0.035688 3 N -0.058014 0.941386 6.579126 -0.000666 -0.000666 -0.000666 4 H 0.385874 -0.035688 -0.000666 0.465774 -0.021039 -0.021039 5 H 0.385874 -0.035688 -0.000666 -0.021039 0.465774 -0.021039 6 H 0.385874 -0.035688 -0.000666 -0.021039 -0.021039 0.465774 Mulliken charges: 1 1 C -0.538196 2 C 0.318347 3 N -0.460501 4 H 0.226783 5 H 0.226783 6 H 0.226783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.142154 2 C 0.318347 3 N -0.460501 Electronic spatial extent (au): = 163.7659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.0805 Tot= 4.0805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6454 YY= -17.6454 ZZ= -20.9991 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1179 YY= 1.1179 ZZ= -2.2358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8551 ZZZ= -11.7682 XYY= 0.0000 XXY= -0.8551 XXZ= -1.7603 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7603 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.3174 YYYY= -23.3174 ZZZZ= -181.4640 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.4340 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7725 XXZZ= -30.5675 YYZZ= -30.5675 XXYZ= 1.4340 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.800309787208D+01 E-N=-4.237166231247D+02 KE= 1.314639065887D+02 Symmetry A' KE= 1.268220699843D+02 Symmetry A" KE= 4.641836604419D+00 Calling FoFJK, ICntrl= 10002127 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 -0.007932921 -0.001914213 -0.000104646 2 6 -0.052066154 -0.012563558 -0.000686823 3 7 0.046575199 0.011238591 0.000614390 4 1 0.001379643 0.013912406 -0.000057872 5 1 0.006188360 -0.005400650 -0.011313664 6 1 0.005855872 -0.005272577 0.011548615 ------------------------------------------------------------------- Cartesian Forces: Max 0.052066154 RMS 0.017978573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047915891 RMS 0.013092929 Search for a local minimum. Step number 1 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35690 R2 0.00000 0.32275 R3 0.00000 0.00000 0.32275 R4 0.00000 0.00000 0.00000 0.32275 R5 0.00000 0.00000 0.00000 0.00000 1.29028 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.04891 A8 0.00000 0.00000 0.04891 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00230 D4 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.04891 0.04891 0.05090 0.05804 0.08542 Eigenvalues --- 0.16000 0.16000 0.32275 0.32275 0.32275 Eigenvalues --- 0.35690 1.29028 RFO step: Lambda=-3.66040050D-03 EMin= 4.89131229D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01865449 RMS(Int)= 0.00002286 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 1.01D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77869 -0.00565 0.00000 -0.01567 -0.01567 2.76302 R2 2.10343 -0.01398 0.00000 -0.04283 -0.04284 2.06060 R3 2.10343 -0.01398 0.00000 -0.04283 -0.04284 2.06060 R4 2.10343 -0.01398 0.00000 -0.04283 -0.04284 2.06060 R5 2.18854 0.04792 0.00000 0.03703 0.03703 2.22557 A1 1.92022 0.00005 0.00000 0.00112 0.00113 1.92135 A2 1.92022 0.00007 0.00000 0.00115 0.00113 1.92135 A3 1.92022 0.00014 0.00000 0.00119 0.00113 1.92135 A4 1.90095 -0.00002 0.00000 -0.00114 -0.00116 1.89980 A5 1.90095 -0.00011 0.00000 -0.00120 -0.00116 1.89980 A6 1.90095 -0.00013 0.00000 -0.00120 -0.00116 1.89980 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.10603 -0.00009 0.00000 -0.00138 -0.00136 -2.10740 D2 2.10603 0.00007 0.00000 0.00136 0.00136 2.10740 D3 -2.10603 -0.00009 0.00000 -0.00139 -0.00136 -2.10740 D4 2.07112 -0.00016 0.00000 -0.00275 -0.00272 2.06839 Item Value Threshold Converged? Maximum Force 0.047916 0.000450 NO RMS Force 0.013093 0.000300 NO Maximum Displacement 0.041147 0.001800 NO RMS Displacement 0.018651 0.001200 NO Predicted change in Energy=-1.843270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003684 -0.000889 -0.000049 2 6 0 1.417534 0.342051 0.018699 3 7 0 2.562303 0.618283 0.033800 4 1 0 -0.127578 -1.084240 0.004218 5 1 0 -0.500623 0.414007 0.877408 6 1 0 -0.474830 0.404072 -0.896177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462129 0.000000 3 N 2.639850 1.177722 0.000000 4 H 1.090421 2.102828 3.183539 0.000000 5 H 1.090421 2.102828 3.183539 1.773800 0.000000 6 H 1.090421 2.102828 3.183539 1.773800 1.773800 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.187651 2 6 0 0.000000 0.000000 0.274478 3 7 0 0.000000 0.000000 1.452200 4 1 0 0.000000 1.024104 -1.562121 5 1 0 0.886900 -0.512052 -1.562121 6 1 0 -0.886900 -0.512052 -1.562121 --------------------------------------------------------------------- Rotational constants (GHZ): 159.3759061 9.0575318 9.0575318 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 57.9706841894 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.25D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/375264/Gau-12881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (?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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1748487. 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(RHF) = -131.922658820 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0034 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 48 NOA= 8 NOB= 8 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10327385D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 11 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1943424321D-01 E2= -0.5254393486D-01 alpha-beta T2 = 0.1129023932D+00 E2= -0.3104867100D+00 beta-beta T2 = 0.1943424321D-01 E2= -0.5254393486D-01 ANorm= 0.1073205889D+01 E2 = -0.4155745797D+00 EUMP2 = -0.13233823339992D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1729867. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.15D-03 Max=6.21D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.44D-03 Max=1.87D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.45D-04 Max=7.32D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.67D-04 Max=2.76D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.21D-05 Max=3.44D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.69D-05 Max=1.55D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.12D-06 Max=4.53D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.35D-07 Max=5.22D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.64D-08 Max=5.11D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-08 Max=6.22D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.19D-09 Max=6.43D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=8.71D-11 Max=4.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000364578 0.000087973 0.000004809 2 6 -0.003250248 -0.000784285 -0.000042875 3 7 0.003849246 0.000928823 0.000050777 4 1 -0.000108319 -0.000960136 0.000003803 5 1 -0.000439063 0.000368217 0.000777978 6 1 -0.000416194 0.000359408 -0.000794492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003849246 RMS 0.001286782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003960049 RMS 0.001053358 Search for a local minimum. Step number 2 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.84D-03 DEPred=-1.84D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 5.0454D-01 2.5354D-01 Trust test= 9.97D-01 RLast= 8.45D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35906 R2 0.00440 0.33140 R3 0.00440 0.00865 0.33140 R4 0.00440 0.00865 0.00865 0.33140 R5 -0.00199 0.00164 0.00164 0.00164 1.19186 A1 0.00020 0.00050 0.00050 0.00050 -0.00182 A2 0.00015 0.00039 0.00039 0.00039 -0.00151 A3 0.00004 0.00011 0.00011 0.00011 -0.00069 A4 -0.00025 -0.00062 -0.00062 -0.00062 0.00218 A5 -0.00009 -0.00023 -0.00023 -0.00023 0.00105 A6 -0.00006 -0.00018 -0.00018 -0.00018 0.00088 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00015 0.00035 0.00035 0.00035 -0.00102 D2 -0.00012 -0.00028 -0.00028 -0.00028 0.00082 D3 0.00016 0.00038 0.00038 0.00038 -0.00110 D4 0.00028 0.00066 0.00066 0.00066 -0.00192 A1 A2 A3 A4 A5 A1 0.15999 A2 -0.00001 0.15999 A3 -0.00001 -0.00001 0.16000 A4 0.00001 0.00001 0.00001 0.15999 A5 0.00001 0.00001 0.00000 -0.00001 0.15999 A6 0.00001 0.00001 0.00000 -0.00001 -0.00001 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 -0.00001 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.04891 A8 0.00000 0.00000 0.04891 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00001 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00230 D4 0.00000 0.00231 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04891 0.04891 0.05090 0.05816 0.08531 Eigenvalues --- 0.16000 0.16000 0.32275 0.32275 0.34465 Eigenvalues --- 0.36310 1.19188 RFO step: Lambda=-2.20157869D-05 EMin= 4.89131229D-02 Quartic linear search produced a step of 0.00350. Iteration 1 RMS(Cart)= 0.00166660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76302 0.00062 -0.00005 0.00169 0.00163 2.76466 R2 2.06060 0.00097 -0.00015 0.00289 0.00274 2.06333 R3 2.06060 0.00097 -0.00015 0.00289 0.00274 2.06333 R4 2.06060 0.00097 -0.00015 0.00289 0.00274 2.06333 R5 2.22557 0.00396 0.00013 0.00318 0.00331 2.22889 A1 1.92135 0.00000 0.00000 -0.00001 0.00000 1.92135 A2 1.92135 0.00000 0.00000 -0.00001 0.00000 1.92135 A3 1.92135 0.00000 0.00000 -0.00001 0.00000 1.92135 A4 1.89980 0.00000 0.00000 0.00001 0.00000 1.89980 A5 1.89980 0.00000 0.00000 0.00001 0.00000 1.89980 A6 1.89980 0.00000 0.00000 0.00001 0.00000 1.89980 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.10740 0.00000 0.00000 0.00001 0.00000 -2.10739 D2 2.10740 0.00000 0.00000 -0.00001 0.00000 2.10739 D3 -2.10740 0.00000 0.00000 0.00001 0.00000 -2.10739 D4 2.06839 0.00000 -0.00001 0.00002 0.00001 2.06840 Item Value Threshold Converged? Maximum Force 0.003960 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.004198 0.001800 NO RMS Displacement 0.001667 0.001200 NO Predicted change in Energy=-1.102887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004008 -0.000967 -0.000053 2 6 0 1.418050 0.342175 0.018706 3 7 0 2.564524 0.618819 0.033830 4 1 0 -0.128064 -1.085756 0.004220 5 1 0 -0.501605 0.414481 0.878569 6 1 0 -0.475777 0.404532 -0.897371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462993 0.000000 3 N 2.642469 1.179475 0.000000 4 H 1.091868 2.104678 3.186924 0.000000 5 H 1.091868 2.104678 3.186924 1.776156 0.000000 6 H 1.091868 2.104678 3.186924 1.776156 1.776156 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.188652 2 6 0 0.000000 0.000000 0.274341 3 7 0 0.000000 0.000000 1.453817 4 1 0 0.000000 1.025464 -1.563617 5 1 0 0.888078 -0.512732 -1.563617 6 1 0 -0.888078 -0.512732 -1.563617 --------------------------------------------------------------------- Rotational constants (GHZ): 158.9533725 9.0395818 9.0395818 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 57.9061267301 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.26D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/375264/Gau-12881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (?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) Keep R1 ints in memory in symmetry-blocked form, NReq=1748487. 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(RHF) = -131.922237311 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0036 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 48 NOA= 8 NOB= 8 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10303062D+02 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 11 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1948927812D-01 E2= -0.5259928760D-01 alpha-beta T2 = 0.1132206530D+00 E2= -0.3108089868D+00 beta-beta T2 = 0.1948927812D-01 E2= -0.5259928760D-01 ANorm= 0.1073405426D+01 E2 = -0.4160075620D+00 EUMP2 = -0.13233824487294D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1729848. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.18D-03 Max=6.24D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-03 Max=1.88D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.55D-04 Max=7.38D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.70D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.28D-05 Max=3.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=1.58D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.18D-06 Max=4.60D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.43D-07 Max=5.32D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.78D-08 Max=5.19D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.05D-08 Max=6.32D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-09 Max=6.55D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=8.83D-11 Max=4.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000038902 -0.000009387 -0.000000513 2 6 -0.000380112 -0.000091721 -0.000005014 3 7 0.000358545 0.000086517 0.000004730 4 1 0.000013980 0.000030474 0.000000033 5 1 0.000023576 -0.000008069 -0.000022430 6 1 0.000022913 -0.000007813 0.000023195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380112 RMS 0.000127793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368866 RMS 0.000090714 Search for a local minimum. Step number 3 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.15D-05 DEPred=-1.10D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.01D-03 DXNew= 5.0454D-01 1.8024D-02 Trust test= 1.04D+00 RLast= 6.01D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36102 R2 0.00736 0.33593 R3 0.00736 0.01317 0.33593 R4 0.00736 0.01317 0.01317 0.33593 R5 -0.00361 -0.00146 -0.00146 -0.00146 1.08913 A1 0.00031 0.00067 0.00067 0.00067 -0.00107 A2 0.00030 0.00061 0.00061 0.00061 -0.00056 A3 0.00026 0.00045 0.00045 0.00045 0.00077 A4 -0.00033 -0.00074 -0.00074 -0.00074 0.00160 A5 -0.00028 -0.00053 -0.00053 -0.00053 -0.00022 A6 -0.00027 -0.00049 -0.00049 -0.00049 -0.00050 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00004 0.00019 0.00019 0.00019 -0.00169 D2 -0.00003 -0.00015 -0.00015 -0.00015 0.00136 D3 0.00004 0.00020 0.00020 0.00020 -0.00181 D4 0.00008 0.00036 0.00036 0.00036 -0.00317 A1 A2 A3 A4 A5 A1 0.15999 A2 -0.00001 0.15999 A3 -0.00001 -0.00001 0.16000 A4 0.00001 0.00001 0.00001 0.15999 A5 0.00001 0.00001 0.00000 -0.00001 0.16000 A6 0.00001 0.00001 0.00000 -0.00001 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 0.00000 0.00000 -0.00001 0.00000 0.00001 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.04891 A8 0.00000 0.00000 0.04891 D1 0.00000 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00001 0.00000 0.00000 0.00001 0.00000 D3 D4 D3 0.00230 D4 0.00001 0.00231 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04891 0.04891 0.05090 0.05817 0.08531 Eigenvalues --- 0.16000 0.16000 0.32275 0.32275 0.34887 Eigenvalues --- 0.37439 1.08916 RFO step: Lambda=-9.78578555D-08 EMin= 4.89131229D-02 Quartic linear search produced a step of 0.04400. Iteration 1 RMS(Cart)= 0.00006845 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76466 -0.00002 0.00007 -0.00012 -0.00005 2.76460 R2 2.06333 -0.00003 0.00012 -0.00020 -0.00008 2.06325 R3 2.06333 -0.00003 0.00012 -0.00020 -0.00008 2.06325 R4 2.06333 -0.00003 0.00012 -0.00020 -0.00008 2.06325 R5 2.22889 0.00037 0.00015 0.00019 0.00034 2.22922 A1 1.92135 0.00000 0.00000 -0.00007 -0.00007 1.92128 A2 1.92135 0.00000 0.00000 -0.00007 -0.00007 1.92128 A3 1.92135 -0.00001 0.00000 -0.00007 -0.00007 1.92128 A4 1.89980 0.00000 0.00000 0.00007 0.00007 1.89987 A5 1.89980 0.00001 0.00000 0.00007 0.00007 1.89987 A6 1.89980 0.00001 0.00000 0.00007 0.00007 1.89987 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.10739 0.00000 0.00000 0.00008 0.00008 -2.10731 D2 2.10739 0.00000 0.00000 -0.00008 -0.00008 2.10731 D3 -2.10739 0.00000 0.00000 0.00008 0.00008 -2.10731 D4 2.06840 0.00001 0.00000 0.00016 0.00016 2.06856 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-6.933509D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.463 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1795 -DE/DX = 0.0004 ! ! A1 A(2,1,4) 110.0851 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0851 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.0851 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8504 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.8504 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.8504 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.7448 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 120.7448 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -120.7448 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 118.5104 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004008 -0.000967 -0.000053 2 6 0 1.418050 0.342175 0.018706 3 7 0 2.564524 0.618819 0.033830 4 1 0 -0.128064 -1.085756 0.004220 5 1 0 -0.501605 0.414481 0.878569 6 1 0 -0.475777 0.404532 -0.897371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462993 0.000000 3 N 2.642469 1.179475 0.000000 4 H 1.091868 2.104678 3.186924 0.000000 5 H 1.091868 2.104678 3.186924 1.776156 0.000000 6 H 1.091868 2.104678 3.186924 1.776156 1.776156 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.188652 2 6 0 0.000000 0.000000 0.274341 3 7 0 0.000000 0.000000 1.453817 4 1 0 0.000000 1.025464 -1.563617 5 1 0 0.888078 -0.512732 -1.563617 6 1 0 -0.888078 -0.512732 -1.563617 --------------------------------------------------------------------- Rotational constants (GHZ): 158.9533725 9.0395818 9.0395818 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.58354 -11.28927 -11.28711 -1.20639 -1.03873 Alpha occ. eigenvalues -- -0.69936 -0.62779 -0.62779 -0.55049 -0.45079 Alpha occ. eigenvalues -- -0.45079 Alpha virt. eigenvalues -- 0.19606 0.19606 0.22185 0.31733 0.31733 Alpha virt. eigenvalues -- 0.36143 0.43538 0.74025 0.74025 0.79510 Alpha virt. eigenvalues -- 0.84100 0.84100 0.88096 1.02104 1.08087 Alpha virt. eigenvalues -- 1.08087 1.10392 1.10392 1.15900 1.31117 Alpha virt. eigenvalues -- 1.61084 1.67098 1.67098 1.79680 1.79680 Alpha virt. eigenvalues -- 1.83013 2.18827 2.18827 2.26328 2.26328 Alpha virt. eigenvalues -- 2.46160 2.53507 2.53507 3.06594 3.07913 Alpha virt. eigenvalues -- 3.07913 3.52531 4.38700 4.51194 4.96426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157093 0.269043 -0.056366 0.388246 0.388246 0.388246 2 C 0.269043 4.608878 0.917827 -0.035661 -0.035661 -0.035661 3 N -0.056366 0.917827 6.605432 -0.000633 -0.000633 -0.000633 4 H 0.388246 -0.035661 -0.000633 0.461539 -0.021456 -0.021456 5 H 0.388246 -0.035661 -0.000633 -0.021456 0.461539 -0.021456 6 H 0.388246 -0.035661 -0.000633 -0.021456 -0.021456 0.461539 Mulliken charges: 1 1 C -0.534508 2 C 0.311236 3 N -0.464992 4 H 0.229422 5 H 0.229422 6 H 0.229422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153757 2 C 0.311236 3 N -0.464992 Electronic spatial extent (au): = 164.0485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.1293 Tot= 4.1293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6852 YY= -17.6852 ZZ= -20.9463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0870 YY= 1.0870 ZZ= -2.1740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7978 ZZZ= -12.2415 XYY= 0.0000 XXY= -0.7978 XXZ= -1.8754 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0440 YYYY= -23.0440 ZZZZ= -181.5798 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.3350 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6813 XXZZ= -30.7036 YYZZ= -30.7036 XXYZ= 1.3350 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.790612673007D+01 E-N=-4.234870826266D+02 KE= 1.314544270223D+02 Symmetry A' KE= 1.267987962645D+02 Symmetry A" KE= 4.655630757871D+00 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C2H3N1\ZDANOVSKAIA\22-Apr-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Acetonitrile (CH3CN )\\0,1\C,-0.0040082778,-0.0009671963,-0.000052875\C,1.4180503322,0.342 1754111,0.018705996\N,2.5645238032,0.6188193508,0.0338295272\H,-0.1280 638149,-1.0857564699,0.0042198722\H,-0.5016047264,0.414480611,0.878569 1681\H,-0.4757770628,0.4045319418,-0.8973713598\\Version=EM64L-G09RevD .01\State=1-A1\HF=-131.9222373\MP2=-132.3382449\RMSD=2.530e-09\RMSF=1. 278e-04\Dipole=-1.4386056,-0.3471354,-0.0189771\PG=C03V [C3(C1C1N1),3S GV(H1)]\\@ I WISH TO HAVE NO CONNECTION WITH ANY SHIP THAT DOES NOT SAIL FAST, FOR I INTEND TO GO IN HARM'S WAY. -- JOHN PAUL JONES, USN 1747-1792 Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 22 23:44:24 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/375264/Gau-12881.chk" -------------------- Acetonitrile (CH3CN) -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0040082778,-0.0009671963,-0.000052875 C,0,1.4180503322,0.3421754111,0.018705996 N,0,2.5645238032,0.6188193508,0.0338295272 H,0,-0.1280638149,-1.0857564699,0.0042198722 H,0,-0.5016047264,0.414480611,0.8785691681 H,0,-0.4757770628,0.4045319418,-0.8973713598 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.463 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0919 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0919 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1795 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.0851 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.0851 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.0851 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.8504 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 108.8504 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 108.8504 calculate D2E/DX2 analytically ! ! A7 L(1,2,3,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A8 L(1,2,3,4,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -120.7448 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 120.7448 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -120.7448 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 118.5104 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004008 -0.000967 -0.000053 2 6 0 1.418050 0.342175 0.018706 3 7 0 2.564524 0.618819 0.033830 4 1 0 -0.128064 -1.085756 0.004220 5 1 0 -0.501605 0.414481 0.878569 6 1 0 -0.475777 0.404532 -0.897371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462993 0.000000 3 N 2.642469 1.179475 0.000000 4 H 1.091868 2.104678 3.186924 0.000000 5 H 1.091868 2.104678 3.186924 1.776156 0.000000 6 H 1.091868 2.104678 3.186924 1.776156 1.776156 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CCN),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.188652 2 6 0 0.000000 0.000000 0.274341 3 7 0 0.000000 0.000000 1.453817 4 1 0 0.000000 1.025464 -1.563617 5 1 0 0.888078 -0.512732 -1.563617 6 1 0 -0.888078 -0.512732 -1.563617 --------------------------------------------------------------------- Rotational constants (GHZ): 158.9533725 9.0395818 9.0395818 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 57.9061267301 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 2.26D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/375264/Gau-12881.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1748487. 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(RHF) = -131.922237311 A.U. after 1 cycles NFock= 1 Conv=0.13D-09 -V/T= 2.0036 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 51 NBasis= 51 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 48 NOA= 8 NOB= 8 NVA= 40 NVB= 40 **** Warning!!: The largest alpha MO coefficient is 0.10303062D+02 Disk-based method using ON**2 memory for 8 occupieds at a time. Permanent disk used for amplitudes= 236500 words. Estimated scratch disk usage= 2572460 words. Actual scratch disk usage= 2572460 words. JobTyp=1 Pass 1: I= 4 to 11 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1948927814D-01 E2= -0.5259928765D-01 alpha-beta T2 = 0.1132206531D+00 E2= -0.3108089869D+00 beta-beta T2 = 0.1948927814D-01 E2= -0.5259928765D-01 ANorm= 0.1073405426D+01 E2 = -0.4160075622D+00 EUMP2 = -0.13233824487317D+03 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1729667. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 21. 18 vectors produced by pass 0 Test12= 2.10D-15 4.76D-09 XBig12= 1.07D+01 1.98D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.10D-15 4.76D-09 XBig12= 1.37D+00 3.75D-01. 18 vectors produced by pass 2 Test12= 2.10D-15 4.76D-09 XBig12= 3.50D-02 6.31D-02. 18 vectors produced by pass 3 Test12= 2.10D-15 4.76D-09 XBig12= 1.37D-04 3.42D-03. 18 vectors produced by pass 4 Test12= 2.10D-15 4.76D-09 XBig12= 5.10D-07 1.78D-04. 18 vectors produced by pass 5 Test12= 2.10D-15 4.76D-09 XBig12= 3.57D-09 1.67D-05. 10 vectors produced by pass 6 Test12= 2.10D-15 4.76D-09 XBig12= 1.20D-11 9.45D-07. 3 vectors produced by pass 7 Test12= 2.10D-15 4.76D-09 XBig12= 2.31D-14 4.83D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 121 with 21 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 387200 In DefCFB: NBatch= 1 ICI= 11 ICA= 40 LFMax= 20 Large arrays: LIAPS= 4577760 LIARS= 2356200 words. Semi-Direct transformation. ModeAB= 4 MOrb= 11 LenV= 33351491 LASXX= 605440 LTotXX= 605440 LenRXX= 1247356 LTotAB= 641916 MaxLAS= 733788 LenRXY= 0 NonZer= 1852796 LenScr= 3473920 LnRSAI= 733788 LnScr1= 1649664 LExtra= 0 Total= 7104728 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 11. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1948927814D-01 E2= -0.5259928765D-01 alpha-beta T2 = 0.1132206531D+00 E2= -0.3108089869D+00 beta-beta T2 = 0.1948927814D-01 E2= -0.5259928765D-01 ANorm= 0.1518024512D+01 E2 = -0.4160075622D+00 EUMP2 = -0.13233824487317D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.18D-03 Max=6.24D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.45D-03 Max=1.88D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=9.55D-04 Max=7.38D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.70D-04 Max=2.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.28D-05 Max=3.48D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.72D-05 Max=1.58D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.18D-06 Max=4.60D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=5.43D-07 Max=5.32D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=8.78D-08 Max=5.19D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.05D-08 Max=6.32D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.21D-09 Max=6.55D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=8.83D-11 Max=4.55D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 11 iterations. 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. 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. R2 and R3 integrals will be kept in memory, NReq= 2579602. DD1Dir will call FoFMem 1 times, MxPair= 132 NAB= 66 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.58354 -11.28927 -11.28711 -1.20639 -1.03873 Alpha occ. eigenvalues -- -0.69936 -0.62779 -0.62779 -0.55049 -0.45079 Alpha occ. eigenvalues -- -0.45079 Alpha virt. eigenvalues -- 0.19606 0.19606 0.22185 0.31733 0.31733 Alpha virt. eigenvalues -- 0.36143 0.43538 0.74025 0.74025 0.79510 Alpha virt. eigenvalues -- 0.84100 0.84100 0.88096 1.02104 1.08087 Alpha virt. eigenvalues -- 1.08087 1.10392 1.10392 1.15900 1.31117 Alpha virt. eigenvalues -- 1.61084 1.67098 1.67098 1.79680 1.79680 Alpha virt. eigenvalues -- 1.83013 2.18827 2.18827 2.26328 2.26328 Alpha virt. eigenvalues -- 2.46160 2.53507 2.53507 3.06594 3.07913 Alpha virt. eigenvalues -- 3.07913 3.52531 4.38700 4.51194 4.96426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157093 0.269043 -0.056366 0.388246 0.388246 0.388246 2 C 0.269043 4.608878 0.917827 -0.035661 -0.035661 -0.035661 3 N -0.056366 0.917827 6.605432 -0.000633 -0.000633 -0.000633 4 H 0.388246 -0.035661 -0.000633 0.461539 -0.021456 -0.021456 5 H 0.388246 -0.035661 -0.000633 -0.021456 0.461539 -0.021456 6 H 0.388246 -0.035661 -0.000633 -0.021456 -0.021456 0.461539 Mulliken charges: 1 1 C -0.534508 2 C 0.311236 3 N -0.464992 4 H 0.229422 5 H 0.229422 6 H 0.229422 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.153757 2 C 0.311236 3 N -0.464992 APT charges: 1 1 C 0.077505 2 C 0.019763 3 N -0.222729 4 H 0.041820 5 H 0.041820 6 H 0.041820 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.202966 2 C 0.019763 3 N -0.222729 Electronic spatial extent (au): = 164.0485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.1293 Tot= 4.1293 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.6852 YY= -17.6852 ZZ= -20.9463 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0870 YY= 1.0870 ZZ= -2.1740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7978 ZZZ= -12.2415 XYY= 0.0000 XXY= -0.7978 XXZ= -1.8754 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.8754 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0440 YYYY= -23.0440 ZZZZ= -181.5798 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.3350 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6813 XXZZ= -30.7036 YYZZ= -30.7036 XXYZ= 1.3350 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.790612673007D+01 E-N=-4.234870826311D+02 KE= 1.314544270245D+02 Symmetry A' KE= 1.267987962679D+02 Symmetry A" KE= 4.655630756634D+00 Exact polarizability: 17.216 0.000 17.216 0.000 0.000 32.448 Approx polarizability: 15.425 0.000 15.425 0.000 0.000 31.951 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.2392 -9.2392 -0.0007 0.0006 0.0010 18.8810 Low frequencies --- 353.4124 353.4124 944.0208 Diagonal vibrational polarizability: 0.2937854 0.2937854 0.1014430 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E A1 Frequencies -- 353.4115 353.4115 944.0208 Red. masses -- 4.1071 4.1071 4.5765 Frc consts -- 0.3022 0.3022 2.4029 IR Inten -- 0.5155 0.5155 1.7545 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.00 -0.09 -0.02 0.00 0.00 0.00 0.42 2 6 -0.09 0.44 0.00 0.44 0.09 0.00 0.00 0.00 -0.18 3 7 0.05 -0.24 0.00 -0.24 -0.05 0.00 0.00 0.00 -0.31 4 1 0.06 -0.29 -0.54 -0.30 -0.06 -0.11 0.00 0.01 0.48 5 1 0.06 -0.29 0.37 -0.29 -0.06 -0.41 0.01 -0.01 0.48 6 1 0.06 -0.29 0.17 -0.29 -0.06 0.53 -0.01 -0.01 0.48 4 5 6 E E A1 Frequencies -- 1092.9867 1092.9867 1470.3441 Red. masses -- 1.3948 1.3948 1.2341 Frc consts -- 0.9817 0.9817 1.5720 IR Inten -- 2.5192 2.5192 3.3320 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 0.00 0.02 0.15 0.00 0.00 0.00 0.14 2 6 -0.11 0.02 0.00 -0.02 -0.11 0.00 0.00 0.00 0.00 3 7 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 4 1 -0.33 0.02 0.11 -0.05 -0.12 -0.71 0.00 -0.23 -0.52 5 1 -0.16 -0.05 -0.67 -0.12 -0.29 0.26 -0.20 0.12 -0.52 6 1 -0.19 0.13 0.56 0.06 -0.26 0.45 0.20 0.12 -0.52 7 8 9 E E A1 Frequencies -- 1538.1190 1538.1190 2231.2036 Red. masses -- 1.0416 1.0416 12.3907 Frc consts -- 1.4519 1.4519 36.3434 IR Inten -- 10.8949 10.8949 0.1573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.00 0.01 0.05 0.00 0.00 0.00 -0.13 2 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.80 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.56 4 1 0.70 0.02 0.05 -0.10 0.16 0.36 0.00 0.01 -0.09 5 1 0.00 0.30 -0.34 -0.38 -0.54 -0.13 0.01 0.00 -0.09 6 1 0.11 -0.45 0.28 0.37 -0.43 -0.23 -0.01 0.00 -0.09 10 11 12 A1 E E Frequencies -- 3125.9027 3220.8747 3220.8747 Red. masses -- 1.0344 1.1037 1.1037 Frc consts -- 5.9548 6.7463 6.7463 IR Inten -- 2.2268 0.7828 0.7828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.07 0.06 0.00 0.06 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.54 -0.19 0.01 -0.51 0.19 0.01 0.57 -0.21 5 1 0.47 -0.27 -0.19 -0.20 0.13 0.09 -0.63 0.36 0.27 6 1 -0.47 -0.27 -0.19 -0.65 -0.37 -0.27 -0.13 -0.09 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 41.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.353903 199.648750 199.648750 X 0.000000 0.894427 -0.447214 Y 0.000000 0.447214 0.894427 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.62855 0.43383 0.43383 Rotational constants (GHZ): 158.95337 9.03958 9.03958 Zero-point vibrational energy 120716.7 (Joules/Mol) 28.85198 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 508.48 508.48 1358.23 1572.56 1572.56 (Kelvin) 2115.49 2213.01 2213.01 3210.20 4497.47 4634.11 4634.11 Zero-point correction= 0.045979 (Hartree/Particle) Thermal correction to Energy= 0.049637 Thermal correction to Enthalpy= 0.050581 Thermal correction to Gibbs Free Energy= 0.022928 Sum of electronic and zero-point Energies= -132.292266 Sum of electronic and thermal Energies= -132.288608 Sum of electronic and thermal Enthalpies= -132.287663 Sum of electronic and thermal Free Energies= -132.315317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.148 10.332 58.203 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 18.559 Vibrational 29.370 4.370 2.581 Vibration 1 0.730 1.568 1.151 Vibration 2 0.730 1.568 1.151 Q Log10(Q) Ln(Q) Total Bot 0.284508D-10 -10.545906 -24.282845 Total V=0 0.400607D+11 10.602719 24.413662 Vib (Bot) 0.108512D-20 -20.964523 -48.272598 Vib (Bot) 1 0.520894D+00 -0.283251 -0.652210 Vib (Bot) 2 0.520894D+00 -0.283251 -0.652210 Vib (V=0) 0.152792D+01 0.184102 0.423909 Vib (V=0) 1 0.122203D+01 0.087083 0.200515 Vib (V=0) 2 0.122203D+01 0.087083 0.200515 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103289D+08 7.014053 16.150453 Rotational 0.253843D+04 3.404564 7.839299 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038901 -0.000009387 -0.000000513 2 6 -0.000380113 -0.000091721 -0.000005014 3 7 0.000358546 0.000086517 0.000004730 4 1 0.000013980 0.000030473 0.000000033 5 1 0.000023576 -0.000008069 -0.000022430 6 1 0.000022913 -0.000007813 0.000023195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380113 RMS 0.000127793 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000368867 RMS 0.000090714 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 0.36162 R2 0.00612 0.36031 R3 0.00612 0.00139 0.36031 R4 0.00612 0.00139 0.00139 0.36031 R5 -0.00122 -0.00273 -0.00273 -0.00273 1.08423 A1 0.00439 0.00124 -0.00084 -0.00221 -0.00002 A2 0.00685 -0.00029 0.00246 -0.00501 -0.00002 A3 0.01332 -0.00404 -0.00437 0.00290 -0.00005 A4 -0.00201 0.00324 0.00346 -0.00587 0.00001 A5 -0.01087 0.00601 -0.00588 0.00437 0.00004 A6 -0.01223 -0.00609 0.00523 0.00592 0.00004 A7 0.00000 -0.00118 0.00059 0.00059 0.00000 A8 0.00000 0.00000 0.00050 -0.00050 0.00000 D1 -0.00835 -0.00338 -0.00265 0.00949 0.00003 D2 0.00676 0.00282 -0.00742 0.00181 -0.00002 D3 -0.00893 0.00666 -0.00363 0.00066 0.00003 D4 -0.01568 0.00385 0.00379 -0.00115 0.00006 A1 A2 A3 A4 A5 A1 0.02397 A2 -0.01010 0.04583 A3 -0.01596 -0.02839 0.08924 A4 -0.00971 -0.00232 0.02604 0.03828 A5 -0.01447 0.02737 -0.04118 -0.02308 0.07864 A6 0.02631 -0.03255 -0.03076 -0.02954 -0.02666 A7 -0.00687 0.00375 0.00570 0.00224 0.00164 A8 0.00022 0.00420 -0.00571 -0.00128 0.00273 D1 -0.01716 -0.01429 0.02071 -0.01070 0.01547 D2 0.01057 -0.01267 0.00935 -0.01043 0.00633 D3 0.00570 -0.01843 -0.00062 0.00541 0.00841 D4 -0.00487 -0.00576 -0.00997 0.01583 0.00209 A6 A7 A8 D1 D2 A6 0.09402 A7 -0.00652 0.07602 A8 -0.00012 0.00000 0.01805 D1 0.00622 0.00473 -0.00205 0.03661 D2 -0.00331 -0.00390 -0.00153 0.00135 0.02272 D3 -0.00016 -0.00401 -0.00158 0.00093 0.01191 D4 0.00314 -0.00011 -0.00005 -0.00042 -0.01081 D3 D4 D3 0.02315 D4 0.01123 0.02204 ITU= 0 Eigenvalues --- 0.01741 0.04519 0.04989 0.07505 0.07837 Eigenvalues --- 0.14479 0.15221 0.35444 0.35983 0.35998 Eigenvalues --- 0.37394 1.08426 Angle between quadratic step and forces= 38.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006958 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76466 -0.00002 0.00000 -0.00003 -0.00003 2.76462 R2 2.06333 -0.00003 0.00000 -0.00009 -0.00009 2.06324 R3 2.06333 -0.00003 0.00000 -0.00009 -0.00009 2.06324 R4 2.06333 -0.00003 0.00000 -0.00009 -0.00009 2.06324 R5 2.22889 0.00037 0.00000 0.00034 0.00034 2.22922 A1 1.92135 0.00000 0.00000 -0.00007 -0.00007 1.92128 A2 1.92135 0.00000 0.00000 -0.00007 -0.00007 1.92128 A3 1.92135 -0.00001 0.00000 -0.00007 -0.00007 1.92128 A4 1.89980 0.00000 0.00000 0.00007 0.00007 1.89987 A5 1.89980 0.00001 0.00000 0.00007 0.00007 1.89987 A6 1.89980 0.00001 0.00000 0.00007 0.00007 1.89987 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.10739 0.00000 0.00000 0.00009 0.00009 -2.10731 D2 2.10739 0.00000 0.00000 -0.00009 -0.00009 2.10731 D3 -2.10739 0.00000 0.00000 0.00009 0.00009 -2.10731 D4 2.06840 0.00001 0.00000 0.00017 0.00017 2.06857 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-6.949225D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.463 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1795 -DE/DX = 0.0004 ! ! A1 A(2,1,4) 110.0851 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.0851 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.0851 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8504 -DE/DX = 0.0 ! ! A5 A(4,1,6) 108.8504 -DE/DX = 0.0 ! ! A6 A(5,1,6) 108.8504 -DE/DX = 0.0 ! ! A7 L(1,2,3,4,-1) 180.0 -DE/DX = 0.0 ! ! A8 L(1,2,3,4,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,5,4) -120.7448 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 120.7448 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -120.7448 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 22 23:44:37 2019.