Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/375267/Gau-29512.inp" -scrdir="/scratch/webmo-13362/375267/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29513. 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. 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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; ----------------------- Acetoisonitrile (CH3NC) ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. N 1.34934 0.51632 -0.47232 C 2.40183 0.91904 -0.84073 H -0.78239 0.36783 -0.66382 H 0.00368 -1.08993 -0.01168 H -0.18891 0.35185 1.01421 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(1,4) 1.09 estimate D2E/DX2 ! ! R3 R(1,5) 1.09 estimate D2E/DX2 ! ! R4 R(1,6) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.1856 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A7 L(1,2,3,4,-1) 180.0 estimate D2E/DX2 ! ! A8 L(1,2,3,4,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -120.0 estimate D2E/DX2 ! ! D4 D(4,1,6,5) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-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 7 0 1.349345 0.516317 -0.472320 3 6 0 2.401833 0.919045 -0.840729 4 1 0 -0.782395 0.367831 -0.663822 5 1 0 0.003680 -1.089931 -0.011684 6 1 0 -0.188907 0.351847 1.014208 --------------------------------------------------------------------- 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 1.090000 2.145468 3.236424 0.000000 5 H 1.090000 2.145468 3.236424 1.779963 0.000000 6 H 1.090000 2.145468 3.236424 1.779963 1.779963 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.171982 2 7 0 0.000000 0.000000 0.348018 3 6 0 0.000000 0.000000 1.533618 4 1 0 0.000000 1.027662 -1.535315 5 1 0 0.889981 -0.513831 -1.535315 6 1 0 -0.889981 -0.513831 -1.535315 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742731 9.2532318 9.2532318 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 58.1625942752 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= 7.41D-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) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (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=1748354. 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) = -131.885935587 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0040 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 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 = 0.1763233635D-01 E2= -0.4958442467D-01 alpha-beta T2 = 0.1073827921D+00 E2= -0.3025812432D+00 beta-beta T2 = 0.1763233635D-01 E2= -0.4958442467D-01 ANorm= 0.1068946895D+01 E2 = -0.4017500925D+00 EUMP2 = -0.13228768567967D+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=1729541. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.10D-03 Max=8.02D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.64D-03 Max=2.75D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.18D-03 Max=7.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.42D-04 Max=2.47D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.25D-05 Max=5.21D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.61D-05 Max=1.50D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=3.14D-06 Max=1.89D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.06D-07 Max=1.62D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.50D-08 Max=5.91D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=6.30D-09 Max=4.08D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=8.21D-10 Max=7.54D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-11 Max=3.52D-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) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.59838 -11.31492 -11.26871 -1.23744 -1.00835 Alpha occ. eigenvalues -- -0.71875 -0.63112 -0.63112 -0.46493 -0.46493 Alpha occ. eigenvalues -- -0.46170 Alpha virt. eigenvalues -- 0.20712 0.20712 0.22985 0.29538 0.31108 Alpha virt. eigenvalues -- 0.31108 0.50476 0.62682 0.71075 0.71075 Alpha virt. eigenvalues -- 0.83184 0.84395 0.84395 1.06738 1.06738 Alpha virt. eigenvalues -- 1.09449 1.13950 1.13950 1.15955 1.28691 Alpha virt. eigenvalues -- 1.57078 1.68759 1.68759 1.80329 1.80588 Alpha virt. eigenvalues -- 1.80588 2.16685 2.16685 2.25324 2.25324 Alpha virt. eigenvalues -- 2.34335 2.52435 2.52435 2.79299 3.03062 Alpha virt. eigenvalues -- 3.03062 3.58898 4.20671 4.46050 4.84305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.942420 0.171375 -0.016639 0.391455 0.391455 0.391455 2 N 0.171375 6.666804 0.722458 -0.032951 -0.032951 -0.032951 3 C -0.016639 0.722458 5.207374 -0.000808 -0.000808 -0.000808 4 H 0.391455 -0.032951 -0.000808 0.481961 -0.027174 -0.027174 5 H 0.391455 -0.032951 -0.000808 -0.027174 0.481961 -0.027174 6 H 0.391455 -0.032951 -0.000808 -0.027174 -0.027174 0.481961 Mulliken charges: 1 1 C -0.271521 2 N -0.461782 3 C 0.089230 4 H 0.214691 5 H 0.214691 6 H 0.214691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.372552 2 N -0.461782 3 C 0.089230 Electronic spatial extent (au): = 160.8799 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7688 Tot= 3.7688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.8541 YY= -17.8541 ZZ= -20.0577 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7345 YY= 0.7345 ZZ= -1.4690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7381 ZZZ= -19.5078 XYY= 0.0000 XXY= -0.7381 XXZ= -2.5450 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5450 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.1947 YYYY= -23.1947 ZZZZ= -199.9994 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2160 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7316 XXZZ= -31.7061 YYZZ= -31.7061 XXYZ= 1.2160 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.816259427521D+01 E-N=-4.238597476774D+02 KE= 1.313634055045D+02 Symmetry A' KE= 1.264882707003D+02 Symmetry A" KE= 4.875134804230D+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 0.034788914 0.013311735 -0.012177387 2 7 -0.055640328 -0.021290382 0.019476141 3 6 0.008545883 0.003270022 -0.002991370 4 1 0.003697153 0.002001861 -0.002119343 5 1 0.004388931 0.000718970 -0.001545434 6 1 0.004219447 0.001987795 -0.000642607 ------------------------------------------------------------------- Cartesian Forces: Max 0.055640328 RMS 0.017675129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053050615 RMS 0.013207834 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 0.30367 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 1.12405 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 A8 D1 D2 A6 0.16000 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00000 0.00000 0.00000 0.00235 D2 0.00000 0.00000 0.00000 0.00000 0.00235 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D3 0.00235 D4 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.04528 0.04528 0.05086 0.05718 0.08643 Eigenvalues --- 0.16000 0.16000 0.30367 0.34813 0.34813 Eigenvalues --- 0.34813 1.12405 RFO step: Lambda=-9.78844874D-03 EMin= 4.52788136D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05778489 RMS(Int)= 0.00059636 Iteration 2 RMS(Cart)= 0.00035389 RMS(Int)= 0.00045938 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00045938 ClnCor: largest displacement from symmetrization is 5.01D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87238 -0.05305 0.00000 -0.16925 -0.16925 2.70314 R2 2.05980 -0.00069 0.00000 -0.00192 -0.00161 2.05819 R3 2.05980 -0.00069 0.00000 -0.00192 -0.00161 2.05819 R4 2.05980 -0.00069 0.00000 -0.00192 -0.00161 2.05819 R5 2.24046 0.00963 0.00000 0.00849 0.00849 2.24895 A1 1.91063 -0.00106 0.00000 -0.02390 -0.02384 1.88679 A2 1.91063 -0.00166 0.00000 -0.02510 -0.02384 1.88679 A3 1.91063 -0.00324 0.00000 -0.02649 -0.02384 1.88679 A4 1.91063 0.00043 0.00000 0.02339 0.02323 1.93386 A5 1.91063 0.00260 0.00000 0.02601 0.02323 1.93386 A6 1.91063 0.00293 0.00000 0.02607 0.02323 1.93386 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 -2.09440 0.00205 0.00000 0.03031 0.02982 -2.06458 D2 2.09440 -0.00169 0.00000 -0.02956 -0.02982 2.06458 D3 -2.09440 0.00222 0.00000 0.03099 0.02982 -2.06458 D4 2.09440 0.00391 0.00000 0.06055 0.05964 2.15403 Item Value Threshold Converged? Maximum Force 0.053051 0.000450 NO RMS Force 0.013208 0.000300 NO Maximum Displacement 0.123277 0.001800 NO RMS Displacement 0.057281 0.001200 NO Predicted change in Energy=-5.090524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014270 0.005460 -0.004995 2 7 0 1.284109 0.491355 -0.449485 3 6 0 2.340586 0.895609 -0.819290 4 1 0 -0.749431 0.385354 -0.682260 5 1 0 0.042428 -1.083136 -0.025323 6 1 0 -0.151576 0.369252 1.008118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.430439 0.000000 3 C 2.620532 1.190093 0.000000 4 H 1.089150 2.049563 3.134860 0.000000 5 H 1.089150 2.049563 3.134860 1.793061 0.000000 6 H 1.089150 2.049563 3.134860 1.793061 1.793061 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.123676 2 7 0 0.000000 0.000000 0.306763 3 6 0 0.000000 0.000000 1.496856 4 1 0 0.000000 1.035224 -1.462140 5 1 0 0.896531 -0.517612 -1.462140 6 1 0 -0.896531 -0.517612 -1.462140 --------------------------------------------------------------------- Rotational constants (GHZ): 155.9702883 9.9135830 9.9135830 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 59.5739131771 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= 7.26D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/375267/Gau-29513.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) (A1) Virtual (?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=1748368. 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) = -131.890794875 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0028 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 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 = 0.1761392029D-01 E2= -0.4994400941D-01 alpha-beta T2 = 0.1062332169D+00 E2= -0.3019699551D+00 beta-beta T2 = 0.1761392029D-01 E2= -0.4994400941D-01 ANorm= 0.1068391809D+01 E2 = -0.4018579739D+00 EUMP2 = -0.13229265284893D+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=1729860. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.02D-03 Max=8.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.58D-03 Max=3.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-03 Max=7.14D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.28D-04 Max=2.28D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.71D-05 Max=4.18D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.39D-05 Max=1.31D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.91D-06 Max=1.66D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.60D-07 Max=1.94D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.73D-08 Max=3.04D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.81D-09 Max=3.23D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.98D-10 Max=2.20D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.59D-11 Max=2.49D-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 0.008674393 0.003319196 -0.003036354 2 7 0.001676365 0.000641449 -0.000586789 3 6 -0.001248971 -0.000477910 0.000437185 4 1 -0.002905755 -0.001297837 0.001278480 5 1 -0.003124856 -0.000891517 0.001096711 6 1 -0.003071176 -0.001293381 0.000810766 ------------------------------------------------------------------- Cartesian Forces: Max 0.008674393 RMS 0.002751908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863657 RMS 0.001377939 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= -4.97D-03 DEPred=-5.09D-03 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8690D-01 Trust test= 9.76D-01 RLast= 1.96D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29767 R2 0.00457 0.34830 R3 0.00457 0.00018 0.34830 R4 0.00457 0.00018 0.00018 0.34830 R5 -0.00455 -0.00100 -0.00100 -0.00100 1.12606 A1 -0.01181 0.00003 0.00003 0.00003 0.00201 A2 -0.00655 0.00017 0.00017 0.00017 0.00092 A3 0.00739 0.00056 0.00056 0.00056 -0.00195 A4 0.01721 0.00013 0.00013 0.00013 -0.00313 A5 -0.00196 -0.00040 -0.00040 -0.00040 0.00082 A6 -0.00479 -0.00047 -0.00047 -0.00047 0.00141 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.01772 -0.00050 -0.00050 -0.00050 0.00366 D2 0.01478 0.00041 0.00041 0.00041 -0.00305 D3 -0.01952 -0.00055 -0.00055 -0.00055 0.00403 D4 -0.03429 -0.00096 -0.00096 -0.00096 0.00708 A1 A2 A3 A4 A5 A1 0.15875 A2 -0.00108 0.15920 A3 -0.00062 -0.00008 0.16135 A4 0.00141 0.00135 0.00118 0.15856 A5 0.00077 0.00035 -0.00078 -0.00122 0.16034 A6 0.00068 0.00020 -0.00107 -0.00118 0.00056 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00057 -0.00092 -0.00183 0.00019 0.00144 D2 0.00047 0.00076 0.00153 -0.00015 -0.00120 D3 -0.00063 -0.00101 -0.00201 0.00021 0.00158 D4 -0.00111 -0.00177 -0.00354 0.00036 0.00278 A6 A7 A8 D1 D2 A6 0.16082 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00162 0.00000 0.00000 0.00353 D2 -0.00135 0.00000 0.00000 -0.00099 0.00318 D3 0.00179 0.00000 0.00000 0.00130 -0.00109 D4 0.00314 0.00000 0.00000 0.00229 -0.00192 D3 D4 D3 0.00378 D4 0.00252 0.00678 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04528 0.05187 0.05900 0.08907 Eigenvalues --- 0.16000 0.16086 0.30227 0.34813 0.34813 Eigenvalues --- 0.35011 1.12615 RFO step: Lambda=-3.37735932D-04 EMin= 4.52788136D-02 Quartic linear search produced a step of -0.04642. Iteration 1 RMS(Cart)= 0.01008245 RMS(Int)= 0.00030900 Iteration 2 RMS(Cart)= 0.00019159 RMS(Int)= 0.00022444 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022444 ClnCor: largest displacement from symmetrization is 1.43D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70314 0.00048 0.00786 -0.01601 -0.00815 2.69499 R2 2.05819 0.00079 0.00007 0.00198 0.00190 2.06010 R3 2.05819 0.00079 0.00007 0.00198 0.00190 2.06010 R4 2.05819 0.00079 0.00007 0.00198 0.00190 2.06010 R5 2.24895 -0.00141 -0.00039 -0.00038 -0.00077 2.24818 A1 1.88679 0.00072 0.00111 0.01655 0.01795 1.90474 A2 1.88679 0.00114 0.00111 0.01707 0.01795 1.90474 A3 1.88679 0.00225 0.00111 0.01762 0.01795 1.90474 A4 1.93386 -0.00020 -0.00108 -0.01553 -0.01737 1.91649 A5 1.93386 -0.00173 -0.00108 -0.01652 -0.01737 1.91649 A6 1.93386 -0.00195 -0.00108 -0.01652 -0.01737 1.91649 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 -2.06458 -0.00145 -0.00138 -0.02153 -0.02256 -2.08714 D2 2.06458 0.00124 0.00138 0.02129 0.02256 2.08714 D3 -2.06458 -0.00162 -0.00138 -0.02193 -0.02256 -2.08714 D4 2.15403 -0.00286 -0.00277 -0.04322 -0.04512 2.10891 Item Value Threshold Converged? Maximum Force 0.002864 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.018649 0.001800 NO RMS Displacement 0.009983 0.001200 NO Predicted change in Energy=-1.925320D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024139 0.009236 -0.008449 2 7 0 1.290149 0.493667 -0.451599 3 6 0 2.346264 0.897781 -0.821278 4 1 0 -0.753935 0.380196 -0.675857 5 1 0 0.033877 -1.080789 -0.022277 6 1 0 -0.159135 0.364176 1.005883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.426127 0.000000 3 C 2.615811 1.189684 0.000000 4 H 1.090157 2.059477 3.146470 0.000000 5 H 1.090157 2.059477 3.146470 1.783898 0.000000 6 H 1.090157 2.059477 3.146470 1.783898 1.783898 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.118445 2 7 0 0.000000 0.000000 0.307682 3 6 0 0.000000 0.000000 1.497366 4 1 0 0.000000 1.029934 -1.475765 5 1 0 0.891949 -0.514967 -1.475765 6 1 0 -0.891949 -0.514967 -1.475765 --------------------------------------------------------------------- Rotational constants (GHZ): 157.5767306 9.9172127 9.9172127 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 59.5995920646 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= 7.26D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/375267/Gau-29513.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=1748382. 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) = -131.891154918 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0028 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 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 = 0.1760160346D-01 E2= -0.4993515755D-01 alpha-beta T2 = 0.1061406051D+00 E2= -0.3018547940D+00 beta-beta T2 = 0.1760160346D-01 E2= -0.4993515755D-01 ANorm= 0.1068336937D+01 E2 = -0.4017251091D+00 EUMP2 = -0.13229288002705D+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=1729797. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.02D-03 Max=8.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.57D-03 Max=3.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.16D-03 Max=7.06D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.29D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.72D-05 Max=4.15D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.40D-05 Max=1.33D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.92D-06 Max=1.65D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.61D-07 Max=2.01D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.76D-08 Max=2.97D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.83D-09 Max=3.31D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=4.02D-10 Max=2.14D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.62D-11 Max=2.55D-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 0.001828904 0.000699817 -0.000640183 2 7 0.001003535 0.000383996 -0.000351274 3 6 -0.000566674 -0.000216834 0.000198356 4 1 -0.000831090 -0.000207981 0.000136278 5 1 -0.000701458 -0.000448380 0.000243822 6 1 -0.000733218 -0.000210617 0.000413001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828904 RMS 0.000674434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638342 RMS 0.000397722 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= -2.27D-04 DEPred=-1.93D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 8.4853D-01 2.2275D-01 Trust test= 1.18D+00 RLast= 7.43D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29634 R2 0.00597 0.34726 R3 0.00597 -0.00087 0.34726 R4 0.00597 -0.00087 -0.00087 0.34726 R5 -0.00639 0.00062 0.00062 0.00062 1.12346 A1 -0.00128 -0.00530 -0.00530 -0.00530 0.01021 A2 0.00241 -0.00485 -0.00485 -0.00485 0.00869 A3 0.01214 -0.00367 -0.00367 -0.00367 0.00465 A4 0.00505 0.00566 0.00566 0.00566 -0.01162 A5 -0.00831 0.00403 0.00403 0.00403 -0.00606 A6 -0.01033 0.00379 0.00379 0.00379 -0.00525 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.01246 -0.00143 -0.00143 -0.00143 0.00502 D2 0.01025 0.00122 0.00122 0.00122 -0.00422 D3 -0.01354 -0.00162 -0.00162 -0.00162 0.00559 D4 -0.02378 -0.00284 -0.00284 -0.00284 0.00981 A1 A2 A3 A4 A5 A1 0.13472 A2 -0.02468 0.13632 A3 -0.02309 -0.02101 0.14456 A4 0.02521 0.02512 0.02488 0.13546 A5 0.02302 0.02143 0.01721 -0.02420 0.14162 A6 0.02271 0.02091 0.01612 -0.02415 -0.01755 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00160 -0.00301 -0.00677 -0.00015 0.00503 D2 0.00132 0.00253 0.00577 0.00018 -0.00428 D3 -0.00187 -0.00345 -0.00768 -0.00010 0.00573 D4 -0.00318 -0.00598 -0.01344 -0.00028 0.01000 A6 A7 A8 D1 D2 A6 0.14338 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00577 0.00000 0.00000 0.00724 D2 -0.00491 0.00000 0.00000 -0.00421 0.00597 D3 0.00656 0.00000 0.00000 0.00550 -0.00473 D4 0.01147 0.00000 0.00000 0.00970 -0.00835 D3 D4 D3 0.00853 D4 0.01091 0.02160 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04528 0.04528 0.04726 0.05469 0.08690 Eigenvalues --- 0.15732 0.16000 0.30012 0.34761 0.34813 Eigenvalues --- 0.34813 1.12351 RFO step: Lambda=-1.95360811D-06 EMin= 4.52788136D-02 Quartic linear search produced a step of 0.27799. Iteration 1 RMS(Cart)= 0.00294492 RMS(Int)= 0.00008433 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00008265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008265 ClnCor: largest displacement from symmetrization is 8.66D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69499 0.00049 -0.00227 0.00165 -0.00062 2.69437 R2 2.06010 0.00044 0.00053 0.00095 0.00149 2.06159 R3 2.06010 0.00044 0.00053 0.00095 0.00149 2.06159 R4 2.06010 0.00044 0.00053 0.00095 0.00149 2.06159 R5 2.24818 -0.00064 -0.00021 -0.00037 -0.00058 2.24759 A1 1.90474 0.00017 0.00499 -0.00012 0.00493 1.90967 A2 1.90474 0.00026 0.00499 -0.00008 0.00493 1.90967 A3 1.90474 0.00052 0.00499 -0.00002 0.00493 1.90967 A4 1.91649 -0.00006 -0.00483 0.00021 -0.00490 1.91159 A5 1.91649 -0.00041 -0.00483 0.00001 -0.00490 1.91159 A6 1.91649 -0.00046 -0.00483 -0.00001 -0.00490 1.91159 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 -2.08714 -0.00033 -0.00627 0.00006 -0.00608 -2.09322 D2 2.08714 0.00027 0.00627 -0.00015 0.00608 2.09322 D3 -2.08714 -0.00036 -0.00627 0.00011 -0.00608 -2.09322 D4 2.10891 -0.00063 -0.01254 0.00027 -0.01216 2.09675 Item Value Threshold Converged? Maximum Force 0.000638 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.004814 0.001800 NO RMS Displacement 0.002941 0.001200 NO Predicted change in Energy=-1.281807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026658 0.010200 -0.009331 2 7 0 1.292379 0.494520 -0.452380 3 6 0 2.348219 0.898530 -0.821962 4 1 0 -0.755695 0.378854 -0.674302 5 1 0 0.031330 -1.080671 -0.021375 6 1 0 -0.161490 0.362851 1.005758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425801 0.000000 3 C 2.615176 1.189375 0.000000 4 H 1.090948 2.063307 3.150579 0.000000 5 H 1.090948 2.063307 3.150579 1.782115 0.000000 6 H 1.090948 2.063307 3.150579 1.782115 1.782115 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.117440 2 7 0 0.000000 0.000000 0.308361 3 6 0 0.000000 0.000000 1.497736 4 1 0 0.000000 1.028905 -1.480100 5 1 0 0.891058 -0.514452 -1.480100 6 1 0 -0.891058 -0.514452 -1.480100 --------------------------------------------------------------------- Rotational constants (GHZ): 157.8921032 9.9123570 9.9123570 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 59.5903666453 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= 7.26D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/375267/Gau-29513.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=1748382. 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) = -131.891204658 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0029 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 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 = 0.1759696682D-01 E2= -0.4992703688D-01 alpha-beta T2 = 0.1061306725D+00 E2= -0.3018336480D+00 beta-beta T2 = 0.1759696682D-01 E2= -0.4992703688D-01 ANorm= 0.1068327949D+01 E2 = -0.4016877217D+00 EUMP2 = -0.13229289238017D+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=1729797. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.01D-03 Max=8.28D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.57D-03 Max=3.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.16D-03 Max=7.03D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.29D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.73D-05 Max=4.16D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-05 Max=1.34D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.92D-06 Max=1.65D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.61D-07 Max=2.00D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.76D-08 Max=2.95D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.79D-09 Max=3.25D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.94D-10 Max=2.08D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.54D-11 Max=2.49D-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 0.000090109 0.000034480 -0.000031542 2 7 -0.000110119 -0.000042136 0.000038546 3 6 -0.000012222 -0.000004677 0.000004278 4 1 0.000020017 -0.000005795 0.000011902 5 1 0.000004166 0.000023600 -0.000001249 6 1 0.000008049 -0.000005472 -0.000021935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110119 RMS 0.000039164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137814 RMS 0.000035065 Search for a local minimum. Step number 4 out of a maximum of 27 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.24D-05 DEPred=-1.28D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0815D-02 Trust test= 9.64D-01 RLast= 2.03D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29923 R2 0.00862 0.34775 R3 0.00862 -0.00038 0.34775 R4 0.00862 -0.00038 -0.00038 0.34775 R5 -0.00959 0.00053 0.00053 0.00053 1.12285 A1 0.00655 -0.00459 -0.00459 -0.00459 0.00843 A2 0.00975 -0.00408 -0.00408 -0.00408 0.00713 A3 0.01811 -0.00275 -0.00275 -0.00275 0.00374 A4 -0.00316 0.00510 0.00510 0.00510 -0.00971 A5 -0.01463 0.00329 0.00329 0.00329 -0.00506 A6 -0.01641 0.00299 0.00299 0.00299 -0.00433 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.01081 -0.00160 -0.00160 -0.00160 0.00418 D2 0.00866 0.00120 0.00120 0.00120 -0.00328 D3 -0.01146 -0.00164 -0.00164 -0.00164 0.00441 D4 -0.02012 -0.00284 -0.00284 -0.00284 0.00768 A1 A2 A3 A4 A5 A1 0.13523 A2 -0.02397 0.13722 A3 -0.02185 -0.01963 0.14625 A4 0.02495 0.02466 0.02388 0.13550 A5 0.02204 0.02033 0.01580 -0.02343 0.14278 A6 0.02161 0.01968 0.01461 -0.02328 -0.01630 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00227 -0.00361 -0.00716 0.00053 0.00541 D2 0.00182 0.00293 0.00589 -0.00037 -0.00443 D3 -0.00254 -0.00400 -0.00788 0.00063 0.00596 D4 -0.00435 -0.00694 -0.01377 0.00100 0.01039 A6 A7 A8 D1 D2 A6 0.14474 A7 0.00000 0.04528 A8 0.00000 0.00000 0.04528 D1 0.00613 0.00000 0.00000 0.00695 D2 -0.00503 0.00000 0.00000 -0.00383 0.00554 D3 0.00675 0.00000 0.00000 0.00503 -0.00419 D4 0.01178 0.00000 0.00000 0.00886 -0.00738 D3 D4 D3 0.00785 D4 0.00969 0.01942 ITU= 1 1 1 0 Eigenvalues --- 0.04528 0.04528 0.04760 0.05447 0.08640 Eigenvalues --- 0.15726 0.16000 0.30286 0.34813 0.34813 Eigenvalues --- 0.35150 1.12296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.75892210D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99394 0.00606 Iteration 1 RMS(Cart)= 0.00012756 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.62D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69437 -0.00014 0.00000 -0.00048 -0.00048 2.69389 R2 2.06159 -0.00002 -0.00001 -0.00005 -0.00005 2.06154 R3 2.06159 -0.00002 -0.00001 -0.00005 -0.00005 2.06154 R4 2.06159 -0.00002 -0.00001 -0.00005 -0.00005 2.06154 R5 2.24759 -0.00001 0.00000 -0.00002 -0.00002 2.24758 A1 1.90967 0.00000 -0.00003 0.00008 0.00005 1.90972 A2 1.90967 0.00000 -0.00003 0.00008 0.00005 1.90972 A3 1.90967 0.00000 -0.00003 0.00008 0.00005 1.90972 A4 1.91159 0.00000 0.00003 -0.00008 -0.00005 1.91155 A5 1.91159 0.00000 0.00003 -0.00008 -0.00005 1.91155 A6 1.91159 0.00000 0.00003 -0.00008 -0.00005 1.91155 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 -2.09322 0.00000 0.00004 -0.00009 -0.00006 -2.09327 D2 2.09322 0.00000 -0.00004 0.00009 0.00006 2.09327 D3 -2.09322 0.00000 0.00004 -0.00009 -0.00006 -2.09327 D4 2.09675 0.00000 0.00007 -0.00019 -0.00011 2.09664 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-3.451303D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4258 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1894 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4161 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4161 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4161 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5263 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.5263 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.5263 -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) -119.9324 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 119.9324 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -119.9324 -DE/DX = 0.0 ! ! D4 D(4,1,6,5) 120.1352 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026658 0.010200 -0.009331 2 7 0 1.292379 0.494520 -0.452380 3 6 0 2.348219 0.898530 -0.821962 4 1 0 -0.755695 0.378854 -0.674302 5 1 0 0.031330 -1.080671 -0.021375 6 1 0 -0.161490 0.362851 1.005758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425801 0.000000 3 C 2.615176 1.189375 0.000000 4 H 1.090948 2.063307 3.150579 0.000000 5 H 1.090948 2.063307 3.150579 1.782115 0.000000 6 H 1.090948 2.063307 3.150579 1.782115 1.782115 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.117440 2 7 0 0.000000 0.000000 0.308361 3 6 0 0.000000 0.000000 1.497736 4 1 0 0.000000 1.028905 -1.480100 5 1 0 0.891058 -0.514452 -1.480100 6 1 0 -0.891058 -0.514452 -1.480100 --------------------------------------------------------------------- Rotational constants (GHZ): 157.8921032 9.9123570 9.9123570 ********************************************************************** 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) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (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 -- -15.59978 -11.30156 -11.27458 -1.25523 -1.01903 Alpha occ. eigenvalues -- -0.73353 -0.63761 -0.63761 -0.46741 -0.46052 Alpha occ. eigenvalues -- -0.46052 Alpha virt. eigenvalues -- 0.19933 0.19933 0.23456 0.31747 0.31747 Alpha virt. eigenvalues -- 0.33612 0.50367 0.62781 0.71439 0.71439 Alpha virt. eigenvalues -- 0.83351 0.84499 0.84499 1.07174 1.07174 Alpha virt. eigenvalues -- 1.11721 1.13302 1.13302 1.16683 1.30628 Alpha virt. eigenvalues -- 1.58743 1.67549 1.67549 1.79881 1.79881 Alpha virt. eigenvalues -- 1.82925 2.19184 2.19184 2.25640 2.25640 Alpha virt. eigenvalues -- 2.39523 2.53879 2.53879 2.81798 3.08735 Alpha virt. eigenvalues -- 3.08735 3.62704 4.29832 4.48839 4.88222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964664 0.161616 -0.024341 0.396494 0.396494 0.396494 2 N 0.161616 6.674352 0.720655 -0.040783 -0.040783 -0.040783 3 C -0.024341 0.720655 5.208485 -0.001116 -0.001116 -0.001116 4 H 0.396494 -0.040783 -0.001116 0.490719 -0.027182 -0.027182 5 H 0.396494 -0.040783 -0.001116 -0.027182 0.490719 -0.027182 6 H 0.396494 -0.040783 -0.001116 -0.027182 -0.027182 0.490719 Mulliken charges: 1 1 C -0.291420 2 N -0.434275 3 C 0.098548 4 H 0.209049 5 H 0.209049 6 H 0.209049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335728 2 N -0.434275 3 C 0.098548 Electronic spatial extent (au): = 153.7035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3789 Tot= 3.3789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7901 YY= -17.7901 ZZ= -20.5041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9047 YY= 0.9047 ZZ= -1.8093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7139 ZZZ= -17.5223 XYY= 0.0000 XXY= -0.7139 XXZ= -2.3114 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.2071 YYYY= -23.2071 ZZZZ= -190.4218 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1230 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7357 XXZZ= -30.3614 YYZZ= -30.3614 XXYZ= 1.1230 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.959036664526D+01 E-N=-4.267819348664D+02 KE= 1.315135928284D+02 Symmetry A' KE= 1.266279386778D+02 Symmetry A" KE= 4.885654150509D+00 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C2H3N1\ZDANOVSKAIA\22-Apr-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\Acetoisonitrile (CH 3NC)\\0,1\C,0.0266575017,0.010200307,-0.0093310963\N,1.2923792531,0.49 45198813,-0.4523798057\C,2.3482189955,0.898529573,-0.8219621683\H,-0.7 556950734,0.3788540971,-0.6743015564\H,0.0313301157,-1.0806709037,-0.0 213747619\H,-0.1614895922,0.362850761,1.0057576732\\Version=EM64L-G09R evD.01\State=1-A1\HF=-131.8912047\MP2=-132.2928924\RMSD=4.435e-09\RMSF =3.916e-05\Dipole=-1.3662979,-0.5228043,0.478254\PG=C03V [C3(C1N1C1),3 SGV(H1)]\\@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 10.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 22 23:45:20 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-13362/375267/Gau-29513.chk" ----------------------- Acetoisonitrile (CH3NC) ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0266575017,0.010200307,-0.0093310963 N,0,1.2923792531,0.4945198813,-0.4523798057 C,0,2.3482189955,0.898529573,-0.8219621683 H,0,-0.7556950734,0.3788540971,-0.6743015564 H,0,0.0313301157,-1.0806709037,-0.0213747619 H,0,-0.1614895922,0.362850761,1.0057576732 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4258 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0909 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1894 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4161 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4161 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.4161 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 109.5263 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.5263 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 109.5263 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) -119.9324 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 119.9324 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -119.9324 calculate D2E/DX2 analytically ! ! D4 D(4,1,6,5) 120.1352 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 0.026658 0.010200 -0.009331 2 7 0 1.292379 0.494520 -0.452380 3 6 0 2.348219 0.898530 -0.821962 4 1 0 -0.755695 0.378854 -0.674302 5 1 0 0.031330 -1.080671 -0.021375 6 1 0 -0.161490 0.362851 1.005758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.425801 0.000000 3 C 2.615176 1.189375 0.000000 4 H 1.090948 2.063307 3.150579 0.000000 5 H 1.090948 2.063307 3.150579 1.782115 0.000000 6 H 1.090948 2.063307 3.150579 1.782115 1.782115 6 6 H 0.000000 Stoichiometry C2H3N Framework group C3V[C3(CNC),3SGV(H)] Deg. of freedom 4 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -1.117440 2 7 0 0.000000 0.000000 0.308361 3 6 0 0.000000 0.000000 1.497736 4 1 0 0.000000 1.028905 -1.480100 5 1 0 0.891058 -0.514452 -1.480100 6 1 0 -0.891058 -0.514452 -1.480100 --------------------------------------------------------------------- Rotational constants (GHZ): 157.8921032 9.9123570 9.9123570 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 59.5903666453 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= 7.26D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/375267/Gau-29513.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) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (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=1748382. 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) = -131.891204658 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 2.0029 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 Disk-based method using ON**2 memory for 8 occupieds at a time. Permanent disk used for amplitudes= 236500 words. Estimated scratch disk usage= 2573225 words. Actual scratch disk usage= 2573225 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 = 0.1759696683D-01 E2= -0.4992703690D-01 alpha-beta T2 = 0.1061306725D+00 E2= -0.3018336479D+00 beta-beta T2 = 0.1759696683D-01 E2= -0.4992703690D-01 ANorm= 0.1068327949D+01 E2 = -0.4016877216D+00 EUMP2 = -0.13229289238009D+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=1729520. 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= 9.60D+00 1.89D+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= 9.61D-01 4.64D-01. 18 vectors produced by pass 2 Test12= 2.10D-15 4.76D-09 XBig12= 2.24D-02 4.44D-02. 18 vectors produced by pass 3 Test12= 2.10D-15 4.76D-09 XBig12= 1.01D-04 2.63D-03. 18 vectors produced by pass 4 Test12= 2.10D-15 4.76D-09 XBig12= 4.99D-07 2.87D-04. 18 vectors produced by pass 5 Test12= 2.10D-15 4.76D-09 XBig12= 2.66D-09 1.44D-05. 10 vectors produced by pass 6 Test12= 2.10D-15 4.76D-09 XBig12= 9.22D-12 6.91D-07. 3 vectors produced by pass 7 Test12= 2.10D-15 4.76D-09 XBig12= 1.66D-14 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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= 33351478 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 = 0.1759696683D-01 E2= -0.4992703690D-01 alpha-beta T2 = 0.1061306725D+00 E2= -0.3018336479D+00 beta-beta T2 = 0.1759696683D-01 E2= -0.4992703690D-01 ANorm= 0.1510843874D+01 E2 = -0.4016877216D+00 EUMP2 = -0.13229289238009D+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=9.01D-03 Max=8.28D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.57D-03 Max=3.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.16D-03 Max=7.03D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.29D-04 Max=2.27D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.73D-05 Max=4.16D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.41D-05 Max=1.34D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.92D-06 Max=1.65D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.61D-07 Max=2.00D-06 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.76D-08 Max=2.95D-07 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=3.79D-09 Max=3.25D-08 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.94D-10 Max=2.08D-09 NDo= 1 LinEq1: Iter= 11 NonCon= 0 RMS=4.54D-11 Max=2.49D-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. 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) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (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 -- -15.59978 -11.30156 -11.27458 -1.25523 -1.01903 Alpha occ. eigenvalues -- -0.73353 -0.63761 -0.63761 -0.46741 -0.46052 Alpha occ. eigenvalues -- -0.46052 Alpha virt. eigenvalues -- 0.19933 0.19933 0.23456 0.31747 0.31747 Alpha virt. eigenvalues -- 0.33612 0.50367 0.62781 0.71439 0.71439 Alpha virt. eigenvalues -- 0.83351 0.84499 0.84499 1.07174 1.07174 Alpha virt. eigenvalues -- 1.11721 1.13302 1.13302 1.16683 1.30628 Alpha virt. eigenvalues -- 1.58743 1.67549 1.67549 1.79881 1.79881 Alpha virt. eigenvalues -- 1.82925 2.19184 2.19184 2.25640 2.25640 Alpha virt. eigenvalues -- 2.39523 2.53879 2.53879 2.81798 3.08735 Alpha virt. eigenvalues -- 3.08735 3.62704 4.29832 4.48839 4.88222 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964664 0.161616 -0.024341 0.396494 0.396494 0.396494 2 N 0.161616 6.674352 0.720655 -0.040783 -0.040783 -0.040783 3 C -0.024341 0.720655 5.208485 -0.001116 -0.001116 -0.001116 4 H 0.396494 -0.040783 -0.001116 0.490719 -0.027182 -0.027182 5 H 0.396494 -0.040783 -0.001116 -0.027182 0.490719 -0.027182 6 H 0.396494 -0.040783 -0.001116 -0.027182 -0.027182 0.490719 Mulliken charges: 1 1 C -0.291420 2 N -0.434275 3 C 0.098548 4 H 0.209049 5 H 0.209049 6 H 0.209049 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335728 2 N -0.434275 3 C 0.098548 APT charges: 1 1 C 0.387617 2 N -0.399240 3 C -0.034958 4 H 0.015527 5 H 0.015527 6 H 0.015527 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.434199 2 N -0.399240 3 C -0.034958 Electronic spatial extent (au): = 153.7035 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3789 Tot= 3.3789 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.7901 YY= -17.7901 ZZ= -20.5041 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9047 YY= 0.9047 ZZ= -1.8093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7139 ZZZ= -17.5223 XYY= 0.0000 XXY= -0.7139 XXZ= -2.3114 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3114 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.2071 YYYY= -23.2071 ZZZZ= -190.4218 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1230 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.7357 XXZZ= -30.3614 YYZZ= -30.3614 XXYZ= 1.1230 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.959036664526D+01 E-N=-4.267819347360D+02 KE= 1.315135927764D+02 Symmetry A' KE= 1.266279386279D+02 Symmetry A" KE= 4.885654148446D+00 Exact polarizability: 18.556 0.000 18.556 0.000 0.000 34.042 Approx polarizability: 16.293 0.000 16.293 0.000 0.000 29.506 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 --- 0.0005 0.0011 0.0013 8.4071 8.4071 16.7176 Low frequencies --- 272.6618 272.6618 977.8807 Diagonal vibrational polarizability: 0.3313172 0.3313172 1.0265012 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 -- 272.6616 272.6616 977.8807 Red. masses -- 5.1857 5.1857 5.5472 Frc consts -- 0.2271 0.2271 3.1253 IR Inten -- 0.5806 0.5806 19.9421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 -0.13 0.00 0.00 0.00 0.00 0.48 2 7 0.01 0.46 0.00 0.46 -0.01 0.00 0.00 0.00 -0.20 3 6 -0.01 -0.33 0.00 -0.33 0.01 0.00 0.00 0.00 -0.36 4 1 -0.01 -0.31 -0.50 -0.31 0.01 0.01 0.00 -0.01 0.45 5 1 0.00 -0.31 0.24 -0.31 0.01 -0.44 -0.01 0.01 0.45 6 1 -0.01 -0.31 0.26 -0.31 0.00 0.43 0.01 0.01 0.45 4 5 6 E E A1 Frequencies -- 1180.2258 1180.2258 1508.4532 Red. masses -- 1.3084 1.3084 1.1832 Frc consts -- 1.0738 1.0738 1.5863 IR Inten -- 0.1052 0.1052 3.4544 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.00 0.13 2 7 -0.08 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 4 1 -0.33 0.00 0.00 0.00 -0.12 -0.72 0.00 -0.22 -0.53 5 1 -0.17 -0.09 -0.63 -0.09 -0.28 0.36 -0.19 0.11 -0.53 6 1 -0.17 0.09 0.63 0.09 -0.28 0.36 0.19 0.11 -0.53 7 8 9 E E A1 Frequencies -- 1551.1873 1551.1873 2175.8218 Red. masses -- 1.0413 1.0413 12.3764 Frc consts -- 1.4763 1.4763 34.5215 IR Inten -- 9.6498 9.6498 68.2183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.05 0.00 0.00 0.00 -0.12 2 7 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.70 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.66 4 1 0.71 0.00 0.00 0.00 0.16 0.37 0.00 -0.03 -0.13 5 1 0.06 0.37 -0.32 -0.38 -0.49 -0.18 -0.02 0.01 -0.13 6 1 0.06 -0.38 0.32 0.38 -0.49 -0.18 0.02 0.01 -0.13 10 11 12 A1 E E Frequencies -- 3130.3019 3230.8730 3230.8730 Red. masses -- 1.0309 1.1067 1.1067 Frc consts -- 5.9514 6.8067 6.8067 IR Inten -- 13.3435 4.3464 4.3464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.09 0.00 0.09 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.55 -0.18 0.00 -0.77 0.26 0.02 -0.02 0.01 5 1 0.47 -0.27 -0.18 0.35 -0.19 -0.14 -0.56 0.34 0.22 6 1 -0.47 -0.27 -0.18 -0.33 -0.17 -0.13 -0.58 -0.35 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 41.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.430218 182.069835 182.069835 X 0.000000 0.986789 -0.162010 Y 0.000000 0.162010 0.986789 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.57762 0.47572 0.47572 Rotational constants (GHZ): 157.89210 9.91236 9.91236 Zero-point vibrational energy 121195.8 (Joules/Mol) 28.96649 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 392.30 392.30 1406.95 1698.08 1698.08 (Kelvin) 2170.32 2231.81 2231.81 3130.52 4503.80 4648.50 4648.50 Zero-point correction= 0.046161 (Hartree/Particle) Thermal correction to Energy= 0.049994 Thermal correction to Enthalpy= 0.050938 Thermal correction to Gibbs Free Energy= 0.022988 Sum of electronic and zero-point Energies= -132.246731 Sum of electronic and thermal Energies= -132.242899 Sum of electronic and thermal Enthalpies= -132.241954 Sum of electronic and thermal Free Energies= -132.269905 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.372 10.452 58.826 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 18.383 Vibrational 29.594 4.490 3.381 Vibration 1 0.676 1.724 1.579 Vibration 2 0.676 1.724 1.579 Q Log10(Q) Ln(Q) Total Bot 0.266929D-10 -10.573604 -24.346622 Total V=0 0.455989D+11 10.658954 24.543148 Vib (Bot) 0.111264D-20 -20.953647 -48.247554 Vib (Bot) 1 0.707831D+00 -0.150070 -0.345550 Vib (Bot) 2 0.707831D+00 -0.150070 -0.345550 Vib (V=0) 0.190069D+01 0.278911 0.642216 Vib (V=0) 1 0.136662D+01 0.135647 0.312338 Vib (V=0) 2 0.136662D+01 0.135647 0.312338 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103289D+08 7.014053 16.150453 Rotational 0.232269D+04 3.365990 7.750479 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090106 0.000034478 -0.000031540 2 7 -0.000110108 -0.000042132 0.000038542 3 6 -0.000012229 -0.000004679 0.000004281 4 1 0.000020017 -0.000005795 0.000011902 5 1 0.000004165 0.000023601 -0.000001248 6 1 0.000008049 -0.000005473 -0.000021936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110108 RMS 0.000039161 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000137809 RMS 0.000035064 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 0.38375 R2 0.00921 0.36191 R3 0.00921 0.00168 0.36191 R4 0.00921 0.00168 0.00168 0.36191 R5 -0.00950 -0.00274 -0.00274 -0.00274 1.04101 A1 0.00607 -0.00008 -0.00027 -0.00147 -0.00008 A2 0.00951 0.00040 0.00064 -0.00390 -0.00013 A3 0.01859 -0.00293 -0.00296 0.00031 -0.00025 A4 -0.00242 0.00373 0.00375 -0.00674 0.00003 A5 -0.01490 0.00636 -0.00712 0.00523 0.00020 A6 -0.01678 -0.00748 0.00596 0.00656 0.00023 A7 0.00000 -0.00016 0.00008 0.00008 0.00000 A8 0.00000 0.00000 0.00007 -0.00007 0.00000 D1 -0.01177 -0.00242 -0.00235 0.00830 0.00016 D2 0.00971 0.00199 -0.00649 0.00159 -0.00013 D3 -0.01278 0.00587 -0.00261 0.00058 0.00017 D4 -0.02248 0.00388 0.00388 -0.00101 0.00030 A1 A2 A3 A4 A5 A1 0.02733 A2 -0.01073 0.05269 A3 -0.01950 -0.03502 0.10302 A4 -0.01019 -0.00222 0.02724 0.04038 A5 -0.01409 0.02847 -0.04371 -0.02430 0.08064 A6 0.02717 -0.03318 -0.03194 -0.03088 -0.02706 A7 -0.00263 0.00158 0.00213 0.00121 0.00110 A8 0.00006 0.00155 -0.00220 -0.00081 0.00142 D1 -0.02067 -0.01776 0.02867 -0.01084 0.01468 D2 0.01292 -0.01718 0.01249 -0.01065 0.00525 D3 0.00847 -0.02280 -0.00068 0.00491 0.00843 D4 -0.00444 -0.00562 -0.01318 0.01556 0.00318 A6 A7 A8 D1 D2 A6 0.09580 A7 -0.00339 0.04407 A8 -0.00003 0.00000 0.01096 D1 0.00590 0.00151 -0.00053 0.04280 D2 -0.00281 -0.00124 -0.00040 0.00121 0.02667 D3 0.00164 -0.00116 -0.00054 0.00059 0.01511 D4 0.00446 0.00008 -0.00014 -0.00062 -0.01156 D3 D4 D3 0.02734 D4 0.01223 0.02379 ITU= 0 Eigenvalues --- 0.01089 0.04343 0.04944 0.05967 0.08666 Eigenvalues --- 0.14784 0.16892 0.35870 0.36118 0.36125 Eigenvalues --- 0.39681 1.04119 Angle between quadratic step and forces= 21.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010189 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.56D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69437 -0.00014 0.00000 -0.00037 -0.00037 2.69400 R2 2.06159 -0.00002 0.00000 -0.00005 -0.00005 2.06154 R3 2.06159 -0.00002 0.00000 -0.00005 -0.00005 2.06154 R4 2.06159 -0.00002 0.00000 -0.00005 -0.00005 2.06154 R5 2.24759 -0.00001 0.00000 -0.00002 -0.00002 2.24758 A1 1.90967 0.00000 0.00000 0.00003 0.00003 1.90970 A2 1.90967 0.00000 0.00000 0.00003 0.00003 1.90970 A3 1.90967 0.00000 0.00000 0.00003 0.00003 1.90970 A4 1.91159 0.00000 0.00000 -0.00003 -0.00003 1.91156 A5 1.91159 0.00000 0.00000 -0.00003 -0.00003 1.91156 A6 1.91159 0.00000 0.00000 -0.00003 -0.00003 1.91156 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 -2.09322 0.00000 0.00000 -0.00004 -0.00004 -2.09325 D2 2.09322 0.00000 0.00000 0.00004 0.00004 2.09325 D3 -2.09322 0.00000 0.00000 -0.00004 -0.00004 -2.09325 D4 2.09675 0.00000 0.00000 -0.00008 -0.00008 2.09668 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-2.701577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4258 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1894 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.4161 -DE/DX = 0.0 ! ! A2 A(2,1,5) 109.4161 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.4161 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.5263 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.5263 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.5263 -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) -119.9324 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 119.9324 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -119.9324 -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 23:45:33 2019.