Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378675/Gau-32488.inp" -scrdir="/scratch/webmo-13362/378675/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 32489. 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 26-Apr-2019 ****************************************** --------------------------------------------------------------------- #N MP2/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ --------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,38=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=2,29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------- Acetonitrile (CH3CN) Transition State ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.75314 B2 1.20587 B3 1.08834 B4 1.08508 B5 1.08508 A1 75.26681 A2 123.07613 A3 99.1431 A4 99.1431 D1 0. D2 122.1203 D3 -122.1203 Add virtual bond connecting atoms C2 and C1 Dist= 3.31D+00. Add virtual bond connecting atoms N3 and C1 Dist= 3.51D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7531 estimate D2E/DX2 ! ! R2 R(1,3) 1.858 estimate D2E/DX2 ! ! R3 R(1,4) 1.0883 estimate D2E/DX2 ! ! R4 R(1,5) 1.0851 estimate D2E/DX2 ! ! R5 R(1,6) 1.0851 estimate D2E/DX2 ! ! R6 R(2,3) 1.2059 estimate D2E/DX2 ! ! A1 A(2,1,4) 123.0761 estimate D2E/DX2 ! ! A2 A(2,1,5) 99.1431 estimate D2E/DX2 ! ! A3 A(2,1,6) 99.1431 estimate D2E/DX2 ! ! A4 A(3,1,4) 84.1984 estimate D2E/DX2 ! ! A5 A(3,1,5) 116.9484 estimate D2E/DX2 ! ! A6 A(3,1,6) 116.9484 estimate D2E/DX2 ! ! A7 A(4,1,5) 110.6803 estimate D2E/DX2 ! ! A8 A(4,1,6) 110.6803 estimate D2E/DX2 ! ! A9 A(5,1,6) 113.4763 estimate D2E/DX2 ! ! D1 D(2,1,5,4) -130.6624 estimate D2E/DX2 ! ! D2 D(2,1,6,4) 130.6624 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -104.2038 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -94.0541 estimate D2E/DX2 ! ! D5 D(3,1,6,4) 94.0541 estimate D2E/DX2 ! ! D6 D(3,1,6,5) -140.8121 estimate D2E/DX2 ! ! D7 D(4,1,6,5) 125.1338 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 32 maximum allowed number of steps= 100. Search for a saddle point of order 1. 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 0.000000 0.000000 1.753142 3 7 0 1.166223 0.000000 1.446467 4 1 0 0.911967 0.000000 -0.593963 5 1 0 -0.569604 -0.907313 -0.172420 6 1 0 -0.569604 0.907313 -0.172420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.753142 0.000000 3 N 1.858048 1.205872 0.000000 4 H 1.088336 2.518052 2.056210 0.000000 5 H 1.085078 2.203510 2.541084 1.787727 0.000000 6 H 1.085078 2.203510 2.541084 1.787727 1.814626 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679858 -0.685711 0.000000 2 6 0 0.000000 0.930241 0.000000 3 7 0 0.956035 0.195310 0.000000 4 1 0 -0.069591 -1.586849 0.000000 5 1 0 -1.271752 -0.623749 0.907313 6 1 0 -1.271752 -0.623749 -0.907313 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6038192 15.7891631 12.2855889 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 59.7720788371 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.19D-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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1748524. 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) = -131.819680210 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0021 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 = 0.1895760163D-01 E2= -0.5084130775D-01 alpha-beta T2 = 0.1107622773D+00 E2= -0.3035715148D+00 beta-beta T2 = 0.1895760163D-01 E2= -0.5084130775D-01 ANorm= 0.1071763724D+01 E2 = -0.4052541303D+00 EUMP2 = -0.13222493433982D+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=1729983. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.59D-03 Max=9.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.04D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.05D-03 Max=1.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.38D-04 Max=4.75D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.70D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.44D-05 Max=5.47D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.55D-06 Max=1.95D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.36D-07 Max=4.57D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-07 Max=1.16D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.03D-08 Max=1.91D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.45D-09 Max=2.04D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.93D-10 Max=3.78D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.01D-10 Max=5.69D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.90D-11 Max=1.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.61942 -11.31400 -11.27215 -1.26796 -0.96592 Alpha occ. eigenvalues -- -0.69741 -0.63831 -0.57538 -0.53565 -0.47365 Alpha occ. eigenvalues -- -0.45610 Alpha virt. eigenvalues -- 0.15139 0.19729 0.23005 0.25408 0.29905 Alpha virt. eigenvalues -- 0.32451 0.48686 0.70339 0.72307 0.76506 Alpha virt. eigenvalues -- 0.80602 0.80928 0.87693 0.96526 1.02567 Alpha virt. eigenvalues -- 1.05105 1.09249 1.12786 1.15302 1.18085 Alpha virt. eigenvalues -- 1.38831 1.51639 1.66334 1.78507 1.81406 Alpha virt. eigenvalues -- 1.92179 1.96376 2.11935 2.26960 2.49051 Alpha virt. eigenvalues -- 2.52293 2.54681 2.68078 2.75182 2.88562 Alpha virt. eigenvalues -- 2.98161 3.21531 4.08044 4.41378 4.63214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160601 0.143828 0.055817 0.369293 0.379171 0.379171 2 C 0.143828 5.307397 0.519831 -0.003222 -0.028621 -0.028621 3 N 0.055817 0.519831 6.789953 -0.028429 -0.010599 -0.010599 4 H 0.369293 -0.003222 -0.028429 0.461710 -0.022122 -0.022122 5 H 0.379171 -0.028621 -0.010599 -0.022122 0.472183 -0.024788 6 H 0.379171 -0.028621 -0.010599 -0.022122 -0.024788 0.472183 Mulliken charges: 1 1 C -0.487881 2 C 0.089408 3 N -0.315973 4 H 0.244892 5 H 0.234777 6 H 0.234777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226565 2 C 0.089408 3 N -0.315973 Electronic spatial extent (au): = 133.2845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8050 Y= -2.0325 Z= 0.0000 Tot= 2.7183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2742 YY= -19.0181 ZZ= -17.8557 XY= 1.6489 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5582 YY= -0.3021 ZZ= 0.8603 XY= 1.6489 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2768 YYY= -7.4900 ZZZ= 0.0000 XYY= 1.9304 XXY= -1.1574 XXZ= 0.0000 XZZ= -1.8198 YZZ= -1.1514 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.3194 YYYY= -79.9902 ZZZZ= -23.1498 XXXY= -10.9080 XXXZ= 0.0000 YYYX= -11.7310 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.7906 XXZZ= -15.2933 YYZZ= -17.2550 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.7324 N-N= 5.977207883709D+01 E-N=-4.270917048572D+02 KE= 1.315400778251D+02 Symmetry A' KE= 1.266818188764D+02 Symmetry A" KE= 4.858258948638D+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 -0.000065624 0.000000000 0.000023779 2 6 0.000376091 0.000000000 -0.000049694 3 7 -0.000355907 0.000000000 0.000110186 4 1 -0.000015003 0.000000000 -0.000022597 5 1 0.000030222 -0.000030027 -0.000030837 6 1 0.000030222 0.000030027 -0.000030837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376091 RMS 0.000127772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322116 RMS 0.000077327 Search for a saddle point. Step number 1 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.04607 0.05050 0.08091 0.11357 0.12120 Eigenvalues --- 0.15561 0.15951 0.16000 0.35006 0.35388 Eigenvalues --- 0.35388 0.86877 Eigenvectors required to have negative eigenvalues: D6 D3 D5 D4 A2 1 -0.50298 -0.41773 -0.31325 0.29055 0.26475 D2 A4 A1 D7 A9 1 -0.22799 -0.21570 -0.20865 -0.18973 0.17011 RFO step: Lambda0=4.606994893D-02 Lambda=-1.94607130D-07. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.000 Iteration 1 RMS(Cart)= 0.06187115 RMS(Int)= 0.01834942 Iteration 2 RMS(Cart)= 0.01126029 RMS(Int)= 0.00706548 Iteration 3 RMS(Cart)= 0.00020487 RMS(Int)= 0.00706129 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00706129 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00706129 ClnCor: largest displacement from symmetrization is 9.17D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31296 0.00003 0.00000 0.00765 0.00721 3.32017 R2 3.51120 -0.00001 0.00000 0.01807 0.01800 3.52921 R3 2.05666 0.00000 0.00000 0.00000 -0.00001 2.05665 R4 2.05050 0.00001 0.00000 0.00000 -0.01195 2.03855 R5 2.05050 0.00001 0.00000 0.00000 -0.01195 2.03855 R6 2.27877 -0.00032 0.00000 -0.00342 -0.00364 2.27513 A1 2.14808 -0.00004 0.00000 0.11795 0.12129 2.26938 A2 1.73037 0.00002 0.00000 -0.14966 -0.14671 1.58366 A3 1.73037 0.00005 0.00000 -0.08449 -0.14671 1.58366 A4 1.46954 0.00006 0.00000 0.12193 0.12529 1.59483 A5 2.04114 -0.00002 0.00000 -0.07139 -0.08028 1.96086 A6 2.04114 -0.00003 0.00000 -0.02483 -0.08028 1.96086 A7 1.93174 -0.00002 0.00000 0.08951 0.10094 2.03267 A8 1.93174 -0.00004 0.00000 0.07745 0.10094 2.03267 A9 1.98054 0.00005 0.00000 -0.09616 -0.10823 1.87231 D1 -2.28049 0.00005 0.00000 -0.09391 -0.10115 -2.38164 D2 2.28049 -0.00004 0.00000 0.12888 0.10115 2.38164 D3 -1.81870 -0.00006 0.00000 0.23614 0.23043 -1.58827 D4 -1.64155 -0.00005 0.00000 -0.16425 -0.16510 -1.80666 D5 1.64155 0.00004 0.00000 0.17708 0.16510 1.80666 D6 -2.45763 0.00002 0.00000 0.28433 0.29437 -2.16326 D7 2.18400 -0.00002 0.00000 0.10725 0.12927 2.31327 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.177263 0.001800 NO RMS Displacement 0.077545 0.001200 NO Predicted change in Energy= 8.363292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060514 0.000000 -0.036043 2 6 0 -0.038779 0.000000 1.718105 3 7 0 1.142601 0.000000 1.486103 4 1 0 0.932135 0.000000 -0.687766 5 1 0 -0.577113 -0.868705 -0.086036 6 1 0 -0.577113 0.868705 -0.086036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.756956 0.000000 3 N 1.867576 1.203945 0.000000 4 H 1.088332 2.594396 2.184033 0.000000 5 H 1.078756 2.073493 2.486701 1.842432 0.000000 6 H 1.078756 2.073493 2.486701 1.842432 1.737409 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672565 -0.706538 0.000000 2 6 0 0.000000 0.916592 0.000000 3 7 0 0.963312 0.194433 0.000000 4 1 0 -0.170585 -1.672189 0.000000 5 1 0 -1.268605 -0.474583 0.868705 6 1 0 -1.268605 -0.474583 -0.868705 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6345132 15.8759317 12.2581486 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 59.8485778451 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.07D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000000 0.000000 0.008985 Ang= 1.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1748498. 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) = -131.813987702 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0018 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 = 0.1885383850D-01 E2= -0.5074117547D-01 alpha-beta T2 = 0.1106174493D+00 E2= -0.3035396475D+00 beta-beta T2 = 0.1885383850D-01 E2= -0.5074117547D-01 ANorm= 0.1071599331D+01 E2 = -0.4050219985D+00 EUMP2 = -0.13221900970059D+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=1729962. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.22D-03 Max=9.23D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.90D-03 Max=2.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.06D-03 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.86D-04 Max=6.03D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.76D-04 Max=1.67D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.41D-05 Max=5.03D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.53D-06 Max=1.88D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.22D-07 Max=4.47D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-07 Max=1.25D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.93D-08 Max=1.81D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.10D-09 Max=2.05D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.04D-10 Max=2.41D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.73D-11 Max=3.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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 -0.015465933 0.000000000 0.014075061 2 6 0.000710715 0.000000000 0.017243227 3 7 0.005224101 0.000000000 -0.010976530 4 1 0.000183681 0.000000000 0.006116149 5 1 0.004673718 -0.009015707 -0.013228953 6 1 0.004673718 0.009015707 -0.013228953 ------------------------------------------------------------------- Cartesian Forces: Max 0.017243227 RMS 0.009057276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016261353 RMS 0.006431925 Search for a saddle point. Step number 2 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.02533 0.05067 0.08063 0.11244 0.12084 Eigenvalues --- 0.15273 0.15513 0.15896 0.34986 0.35388 Eigenvalues --- 0.35397 0.86687 Eigenvectors required to have negative eigenvalues: D6 D3 D5 D4 A2 1 -0.43468 -0.35311 -0.30619 0.27543 0.27454 A4 A1 R1 D2 A3 1 -0.25939 -0.25462 -0.22637 -0.22462 0.20128 RFO step: Lambda0=3.163038104D-02 Lambda=-4.41780703D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.202 Iteration 1 RMS(Cart)= 0.05974639 RMS(Int)= 0.00474582 Iteration 2 RMS(Cart)= 0.00334844 RMS(Int)= 0.00325855 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00325853 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00325853 ClnCor: largest displacement from symmetrization is 6.75D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32017 0.01626 0.00000 0.12600 0.12581 3.44597 R2 3.52921 -0.00744 0.00000 -0.05930 -0.05950 3.46971 R3 2.05665 -0.00352 0.00000 -0.01060 -0.01060 2.04605 R4 2.03855 0.00511 0.00000 0.00471 -0.00248 2.03607 R5 2.03855 0.00511 0.00000 0.00471 -0.00248 2.03607 R6 2.27513 0.00369 0.00000 0.00089 0.00123 2.27636 A1 2.26938 -0.00228 0.00000 0.11830 0.11916 2.38853 A2 1.58366 0.00368 0.00000 -0.12301 -0.12121 1.46245 A3 1.58366 0.00773 0.00000 -0.08292 -0.12121 1.46245 A4 1.59483 -0.00313 0.00000 0.12014 0.12291 1.71774 A5 1.96086 0.00012 0.00000 -0.08981 -0.09083 1.87003 A6 1.96086 0.00542 0.00000 -0.04812 -0.09083 1.87003 A7 2.03267 -0.00433 0.00000 0.05387 0.05757 2.09024 A8 2.03267 -0.00812 0.00000 0.03854 0.05757 2.09024 A9 1.87231 0.00875 0.00000 -0.06388 -0.06820 1.80410 D1 -2.38164 0.00247 0.00000 -0.08557 -0.08898 -2.47062 D2 2.38164 -0.00155 0.00000 0.10677 0.08898 2.47062 D3 -1.58827 -0.00642 0.00000 0.15582 0.15556 -1.43271 D4 -1.80666 0.00616 0.00000 -0.12356 -0.12482 -1.93148 D5 1.80666 -0.00498 0.00000 0.14071 0.12482 1.93148 D6 -2.16326 -0.00985 0.00000 0.18976 0.19140 -1.97186 D7 2.31327 -0.00488 0.00000 0.04905 0.06658 2.37985 Item Value Threshold Converged? Maximum Force 0.016261 0.000450 NO RMS Force 0.006432 0.000300 NO Maximum Displacement 0.165937 0.001800 NO RMS Displacement 0.065665 0.001200 NO Predicted change in Energy= 9.277460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111684 0.000000 -0.067731 2 6 0 -0.079778 0.000000 1.745720 3 7 0 1.095690 0.000000 1.482420 4 1 0 0.930981 0.000000 -0.775576 5 1 0 -0.554692 -0.845363 -0.020932 6 1 0 -0.554692 0.845363 -0.020932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.823530 0.000000 3 N 1.836092 1.204596 0.000000 4 H 1.082725 2.716352 2.263995 0.000000 5 H 1.077444 2.015252 2.387146 1.868516 0.000000 6 H 1.077444 2.015252 2.387146 1.868516 1.690727 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605600 -0.781700 0.000000 2 6 0 -0.935624 0.192922 0.000000 3 7 0 0.000000 0.951644 0.000000 4 1 0 1.669008 -0.578090 0.000000 5 1 0 0.155568 -1.275377 0.845363 6 1 0 0.155568 -1.275377 -0.845363 --------------------------------------------------------------------- Rotational constants (GHZ): 40.0657636 15.9044567 12.1752409 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 59.7673919040 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.08D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.773504 0.000000 0.000000 -0.633792 Ang= -78.66 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1748498. 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) = -131.806771502 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0016 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 = 0.1863520743D-01 E2= -0.5043620986D-01 alpha-beta T2 = 0.1104943830D+00 E2= -0.3033741284D+00 beta-beta T2 = 0.1863520743D-01 E2= -0.5043620986D-01 ANorm= 0.1071337854D+01 E2 = -0.4042465482D+00 EUMP2 = -0.13221101805023D+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=1729962. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.53D-03 Max=7.91D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.59D-03 Max=1.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.06D-03 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.17D-04 Max=5.33D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.64D-04 Max=1.52D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.98D-05 Max=4.04D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.58D-05 Max=1.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.18D-06 Max=1.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.87D-07 Max=3.63D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.00D-07 Max=6.57D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.83D-08 Max=1.18D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.89D-09 Max=2.18D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.94D-10 Max=2.41D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=5.97D-11 Max=3.72D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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 -0.021233323 0.000000000 0.030473764 2 6 -0.006343189 0.000000000 0.029605259 3 7 0.010797971 0.000000000 -0.024979445 4 1 0.004048733 0.000000000 0.006612471 5 1 0.006364903 -0.014293117 -0.020856025 6 1 0.006364903 0.014293117 -0.020856025 ------------------------------------------------------------------- Cartesian Forces: Max 0.030473764 RMS 0.015734702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026498783 RMS 0.011103879 Search for a saddle point. Step number 3 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00132 0.05083 0.08032 0.11083 0.12350 Eigenvalues --- 0.14638 0.14940 0.15997 0.34987 0.35388 Eigenvalues --- 0.35396 0.86380 Eigenvectors required to have negative eigenvalues: R1 R2 D6 D3 A1 1 -0.41800 0.35485 -0.31714 -0.27975 -0.27259 A4 D5 A2 D4 D2 1 -0.26905 -0.25703 0.23122 0.22506 -0.21964 RFO step: Lambda0=5.927557577D-03 Lambda=-1.57087601D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.06158474 RMS(Int)= 0.00345667 Iteration 2 RMS(Cart)= 0.00223072 RMS(Int)= 0.00182704 Iteration 3 RMS(Cart)= 0.00001269 RMS(Int)= 0.00182703 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00182703 ClnCor: largest displacement from symmetrization is 4.52D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.44597 0.02650 0.00000 0.18726 0.18581 3.63178 R2 3.46971 -0.01912 0.00000 -0.16548 -0.16616 3.30355 R3 2.04605 -0.00126 0.00000 -0.00373 -0.00373 2.04233 R4 2.03607 0.00637 0.00000 0.00531 0.00041 2.03648 R5 2.03607 0.00637 0.00000 0.00531 0.00041 2.03648 R6 2.27636 0.01128 0.00000 0.01347 0.01662 2.29297 A1 2.38853 -0.00322 0.00000 0.09047 0.08738 2.47592 A2 1.46245 0.00729 0.00000 -0.06375 -0.05983 1.40262 A3 1.46245 0.01298 0.00000 -0.03981 -0.05983 1.40262 A4 1.71774 -0.00606 0.00000 0.08754 0.09068 1.80842 A5 1.87003 0.00247 0.00000 -0.06520 -0.06123 1.80880 A6 1.87003 0.01085 0.00000 -0.03193 -0.06123 1.80880 A7 2.09024 -0.00801 0.00000 0.00078 0.00187 2.09212 A8 2.09024 -0.01398 0.00000 -0.01116 0.00187 2.09212 A9 1.80410 0.01691 0.00000 0.00814 0.00917 1.81327 D1 -2.47062 0.00276 0.00000 -0.06584 -0.06588 -2.53650 D2 2.47062 -0.00156 0.00000 0.07806 0.06588 2.53650 D3 -1.43271 -0.00846 0.00000 0.07747 0.08054 -1.35217 D4 -1.93148 0.01029 0.00000 -0.06456 -0.07129 -2.00277 D5 1.93148 -0.00745 0.00000 0.08225 0.07129 2.00277 D6 -1.97186 -0.01435 0.00000 0.08166 0.08595 -1.88591 D7 2.37985 -0.00690 0.00000 -0.00059 0.01466 2.39451 Item Value Threshold Converged? Maximum Force 0.026499 0.000450 NO RMS Force 0.011104 0.000300 NO Maximum Displacement 0.149475 0.001800 NO RMS Displacement 0.063584 0.001200 NO Predicted change in Energy=-1.401692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144378 0.000000 -0.079642 2 6 0 -0.113620 0.000000 1.824818 3 7 0 1.032413 0.000000 1.426168 4 1 0 0.919909 0.000000 -0.832356 5 1 0 -0.513358 -0.848587 0.013284 6 1 0 -0.513358 0.848587 0.013284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.921857 0.000000 3 N 1.748162 1.213388 0.000000 4 H 1.080752 2.851097 2.261325 0.000000 5 H 1.077660 2.039987 2.259590 1.868009 0.000000 6 H 1.077660 2.039987 2.259590 1.868009 1.697175 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660414 -0.738455 0.000000 2 6 0 -1.011299 0.209652 0.000000 3 7 0 0.000000 0.880163 0.000000 4 1 0 1.729069 -0.577201 0.000000 5 1 0 0.188121 -1.205564 0.848587 6 1 0 0.188121 -1.205564 -0.848587 --------------------------------------------------------------------- Rotational constants (GHZ): 40.5364319 15.8475439 12.1912057 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 59.7948626133 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.33D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000000 0.000000 -0.011433 Ang= -1.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1748570. 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) = -131.810695173 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0018 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 = 0.1832253612D-01 E2= -0.5002336602D-01 alpha-beta T2 = 0.1099540154D+00 E2= -0.3029656312D+00 beta-beta T2 = 0.1832253612D-01 E2= -0.5002336602D-01 ANorm= 0.1070793672D+01 E2 = -0.4030123633D+00 EUMP2 = -0.13221370753661D+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=1729964. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.44D-03 Max=6.50D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.43D-03 Max=1.50D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.00D-03 Max=9.71D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.89D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.10D-04 Max=8.53D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.30D-05 Max=3.64D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=9.85D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.66D-06 Max=1.40D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.89D-07 Max=3.90D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.26D-07 Max=1.01D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.09D-08 Max=1.24D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.93D-09 Max=2.33D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.35D-10 Max=3.98D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=6.92D-11 Max=3.99D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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 -0.014828025 0.000000000 0.039040275 2 6 0.004774044 0.000000000 0.031498426 3 7 -0.002648368 0.000000000 -0.027404748 4 1 0.004382621 0.000000000 0.004654025 5 1 0.004159864 -0.013400597 -0.023893990 6 1 0.004159864 0.013400597 -0.023893990 ------------------------------------------------------------------- Cartesian Forces: Max 0.039040275 RMS 0.016821718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029853262 RMS 0.012025886 Search for a saddle point. Step number 4 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01280 0.05104 0.08022 0.10989 0.11659 Eigenvalues --- 0.13889 0.14357 0.15603 0.34987 0.35388 Eigenvalues --- 0.35396 0.86226 Eigenvectors required to have negative eigenvalues: R1 R2 A4 A1 D4 1 -0.55326 0.54562 -0.25342 -0.21700 0.21586 D5 D6 D2 D1 D3 1 -0.21400 -0.19096 -0.18328 0.17859 -0.16024 RFO step: Lambda0=1.010375001D-02 Lambda=-1.97189784D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.06068036 RMS(Int)= 0.00333952 Iteration 2 RMS(Cart)= 0.00229687 RMS(Int)= 0.00228503 Iteration 3 RMS(Cart)= 0.00000541 RMS(Int)= 0.00228503 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00228503 ClnCor: largest displacement from symmetrization is 2.73D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63178 0.02985 0.00000 -0.12864 -0.12895 3.50284 R2 3.30355 -0.02526 0.00000 0.11670 0.11643 3.41998 R3 2.04233 -0.00010 0.00000 0.00078 0.00078 2.04311 R4 2.03648 0.00595 0.00000 0.00838 0.00562 2.04210 R5 2.03648 0.00595 0.00000 0.00838 0.00562 2.04210 R6 2.29297 0.00159 0.00000 -0.00427 -0.00345 2.28952 A1 2.47592 -0.00631 0.00000 -0.10004 -0.10049 2.37542 A2 1.40262 0.00959 0.00000 0.08638 0.08585 1.48848 A3 1.40262 0.01672 0.00000 0.09976 0.08585 1.48848 A4 1.80842 -0.00417 0.00000 -0.10960 -0.10673 1.70170 A5 1.80880 0.00334 0.00000 0.07343 0.07045 1.87925 A6 1.80880 0.01123 0.00000 0.09049 0.07045 1.87925 A7 2.09212 -0.00797 0.00000 -0.03510 -0.03423 2.05789 A8 2.09212 -0.01461 0.00000 -0.04260 -0.03423 2.05789 A9 1.81327 0.01640 0.00000 0.05483 0.05306 1.86633 D1 -2.53650 0.00493 0.00000 0.07972 0.07982 -2.45668 D2 2.53650 -0.00301 0.00000 -0.07348 -0.07982 2.45668 D3 -1.35217 -0.01124 0.00000 -0.10764 -0.10703 -1.45920 D4 -2.00277 0.00705 0.00000 0.10321 0.10225 -1.90052 D5 2.00277 -0.00471 0.00000 -0.09450 -0.10225 1.90052 D6 -1.88591 -0.01294 0.00000 -0.12866 -0.12946 -2.01536 D7 2.39451 -0.00822 0.00000 -0.03416 -0.02721 2.36730 Item Value Threshold Converged? Maximum Force 0.029853 0.000450 NO RMS Force 0.012026 0.000300 NO Maximum Displacement 0.136993 0.001800 NO RMS Displacement 0.057949 0.001200 NO Predicted change in Energy=-2.985937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.101810 0.000000 -0.055400 2 6 0 -0.073954 0.000000 1.789870 3 7 0 1.091734 0.000000 1.459636 4 1 0 0.921963 0.000000 -0.759862 5 1 0 -0.540872 -0.868300 -0.027356 6 1 0 -0.540872 0.868300 -0.027356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.853622 0.000000 3 N 1.809774 1.211561 0.000000 4 H 1.081165 2.737331 2.225981 0.000000 5 H 1.080634 2.067430 2.372865 1.852133 0.000000 6 H 1.080634 2.067430 2.372865 1.852133 1.736600 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616359 -0.770842 0.000000 2 6 0 -0.964340 0.197304 0.000000 3 7 0 0.000000 0.930741 0.000000 4 1 0 1.672255 -0.538461 0.000000 5 1 0 0.207814 -1.267749 0.868300 6 1 0 0.207814 -1.267749 -0.868300 --------------------------------------------------------------------- Rotational constants (GHZ): 39.6197846 15.8748119 12.1626783 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 59.6094503175 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.27D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 0.005189 Ang= 0.59 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1748485. 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) = -131.812889030 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0020 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 = 0.1861817527D-01 E2= -0.5036941145D-01 alpha-beta T2 = 0.1106311786D+00 E2= -0.3034580763D+00 beta-beta T2 = 0.1861817527D-01 E2= -0.5036941145D-01 ANorm= 0.1071385798D+01 E2 = -0.4041968992D+00 EUMP2 = -0.13221708592873D+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=1729962. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.44D-03 Max=7.77D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.54D-03 Max=2.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.07D-03 Max=1.41D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.11D-04 Max=6.35D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.59D-04 Max=1.21D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.83D-05 Max=4.46D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.53D-05 Max=8.95D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.07D-06 Max=1.32D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.58D-07 Max=3.03D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.06D-08 Max=7.67D-07 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.49D-08 Max=1.16D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=2.24D-09 Max=1.10D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.83D-10 Max=1.93D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=4.42D-11 Max=3.26D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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 -0.014501870 0.000000000 0.029677638 2 6 0.002266460 0.000000000 0.023767060 3 7 -0.001666865 0.000000000 -0.022962139 4 1 0.004458038 0.000000000 0.004169142 5 1 0.004722119 -0.008141932 -0.017325850 6 1 0.004722119 0.008141932 -0.017325850 ------------------------------------------------------------------- Cartesian Forces: Max 0.029677638 RMS 0.012922675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022468247 RMS 0.008951829 Search for a saddle point. Step number 5 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01280 0.03970 0.05637 0.08073 0.11273 Eigenvalues --- 0.13886 0.15173 0.15670 0.34988 0.35388 Eigenvalues --- 0.35428 0.84739 Eigenvectors required to have negative eigenvalues: R2 R1 A4 A1 D4 1 0.60772 -0.58759 -0.20358 -0.20047 0.17323 D5 D1 D2 D6 D3 1 -0.16241 0.16094 -0.15746 -0.15329 -0.14833 RFO step: Lambda0=1.131355302D-02 Lambda=-1.88495579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.06081563 RMS(Int)= 0.00333108 Iteration 2 RMS(Cart)= 0.00239123 RMS(Int)= 0.00224622 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00224621 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00224621 ClnCor: largest displacement from symmetrization is 4.75D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50284 0.02247 0.00000 -0.13619 -0.13639 3.36644 R2 3.41998 -0.02094 0.00000 0.09715 0.09687 3.51684 R3 2.04311 0.00067 0.00000 0.00421 0.00421 2.04732 R4 2.04210 0.00328 0.00000 0.00210 0.00202 2.04412 R5 2.04210 0.00328 0.00000 0.00210 0.00202 2.04412 R6 2.28952 0.00269 0.00000 0.00230 0.00304 2.29256 A1 2.37542 -0.00389 0.00000 -0.11934 -0.11967 2.25575 A2 1.48848 0.00573 0.00000 0.08947 0.08820 1.57668 A3 1.48848 0.01086 0.00000 0.09134 0.08820 1.57668 A4 1.70170 -0.00413 0.00000 -0.12630 -0.12369 1.57801 A5 1.87925 0.00181 0.00000 0.07392 0.06761 1.94685 A6 1.87925 0.00811 0.00000 0.07336 0.06761 1.94685 A7 2.05789 -0.00504 0.00000 -0.02802 -0.02680 2.03109 A8 2.05789 -0.00986 0.00000 -0.02916 -0.02680 2.03109 A9 1.86633 0.01017 0.00000 0.04604 0.04168 1.90801 D1 -2.45668 0.00324 0.00000 0.09716 0.09772 -2.35896 D2 2.45668 -0.00196 0.00000 -0.09637 -0.09772 2.35896 D3 -1.45920 -0.00826 0.00000 -0.11755 -0.11989 -1.57909 D4 -1.90052 0.00655 0.00000 0.12226 0.12385 -1.77667 D5 1.90052 -0.00483 0.00000 -0.12322 -0.12385 1.77667 D6 -2.01536 -0.01113 0.00000 -0.14439 -0.14602 -2.16138 D7 2.36730 -0.00630 0.00000 -0.02117 -0.02218 2.34513 Item Value Threshold Converged? Maximum Force 0.022468 0.000450 NO RMS Force 0.008952 0.000300 NO Maximum Displacement 0.164310 0.001800 NO RMS Displacement 0.060343 0.001200 NO Predicted change in Energy=-2.705481D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055687 0.000000 -0.031038 2 6 0 -0.034838 0.000000 1.748106 3 7 0 1.147448 0.000000 1.476113 4 1 0 0.928464 0.000000 -0.672913 5 1 0 -0.568828 -0.882386 -0.069187 6 1 0 -0.568828 0.882386 -0.069187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.781445 0.000000 3 N 1.861034 1.213169 0.000000 4 H 1.083394 2.605625 2.160155 0.000000 5 H 1.081702 2.089570 2.472278 1.839829 0.000000 6 H 1.081702 2.089570 2.472278 1.839829 1.764772 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671680 -0.714903 0.000000 2 6 0 0.000000 0.935065 0.000000 3 7 0 0.955740 0.187843 0.000000 4 1 0 -0.152996 -1.666065 0.000000 5 1 0 -1.253552 -0.484903 0.882386 6 1 0 -1.253552 -0.484903 -0.882386 --------------------------------------------------------------------- Rotational constants (GHZ): 39.8210274 15.8440572 12.1926322 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 59.6016441098 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.35D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.770438 0.000000 0.000000 0.637515 Ang= 79.21 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1748440. 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) = -131.814310513 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0021 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 = 0.1897053410D-01 E2= -0.5081971484D-01 alpha-beta T2 = 0.1113943043D+00 E2= -0.3042378305D+00 beta-beta T2 = 0.1897053410D-01 E2= -0.5081971484D-01 ANorm= 0.1072070601D+01 E2 = -0.4058772602D+00 EUMP2 = -0.13222018777350D+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=1729981. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.17D-03 Max=9.36D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.90D-03 Max=2.19D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.11D-03 Max=1.33D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.34D-04 Max=6.48D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.80D-04 Max=1.72D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.43D-05 Max=5.05D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.70D-05 Max=9.87D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.59D-06 Max=1.99D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.23D-07 Max=4.50D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.54D-07 Max=1.36D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.93D-08 Max=1.66D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.18D-09 Max=2.08D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.09D-10 Max=2.07D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=7.73D-11 Max=4.07D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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 -0.013234196 0.000000000 0.019464215 2 6 0.013300441 0.000000000 0.013494077 3 7 -0.010318615 0.000000000 -0.009486040 4 1 0.001946755 0.000000000 0.002313857 5 1 0.004152807 -0.005243837 -0.012893054 6 1 0.004152807 0.005243837 -0.012893054 ------------------------------------------------------------------- Cartesian Forces: Max 0.019464215 RMS 0.009251255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014976650 RMS 0.006058708 Search for a saddle point. Step number 6 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02522 0.02514 0.05610 0.08060 0.11279 Eigenvalues --- 0.12622 0.15674 0.15779 0.35009 0.35388 Eigenvalues --- 0.35414 0.83464 Eigenvectors required to have negative eigenvalues: R1 R2 D3 D6 A1 1 -0.61175 0.60086 -0.19521 -0.18255 -0.17961 A3 A4 A6 A2 D1 1 0.15228 -0.14803 0.13909 0.13450 0.12118 RFO step: Lambda0=2.263853981D-03 Lambda=-9.02695090D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.988 Iteration 1 RMS(Cart)= 0.06226177 RMS(Int)= 0.00559467 Iteration 2 RMS(Cart)= 0.00329527 RMS(Int)= 0.00441417 Iteration 3 RMS(Cart)= 0.00001403 RMS(Int)= 0.00441415 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00441415 ClnCor: largest displacement from symmetrization is 1.04D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.36644 0.01498 0.00000 -0.05637 -0.05624 3.31021 R2 3.51684 -0.01063 0.00000 0.05938 0.05967 3.57651 R3 2.04732 0.00020 0.00000 0.00559 0.00559 2.05290 R4 2.04412 0.00233 0.00000 0.00428 0.00351 2.04763 R5 2.04412 0.00233 0.00000 0.00428 0.00351 2.04763 R6 2.29256 -0.00796 0.00000 -0.01725 -0.01794 2.27461 A1 2.25575 -0.00365 0.00000 -0.11826 -0.11561 2.14015 A2 1.57668 0.00410 0.00000 0.12044 0.11636 1.69304 A3 1.57668 0.00845 0.00000 0.12656 0.11636 1.69304 A4 1.57801 -0.00121 0.00000 -0.11054 -0.10679 1.47122 A5 1.94685 0.00020 0.00000 0.08181 0.07111 2.01796 A6 1.94685 0.00441 0.00000 0.08081 0.07111 2.01796 A7 2.03109 -0.00338 0.00000 -0.06102 -0.05791 1.97318 A8 2.03109 -0.00702 0.00000 -0.06280 -0.05791 1.97318 A9 1.90801 0.00631 0.00000 0.06387 0.05316 1.96117 D1 -2.35896 0.00328 0.00000 0.09051 0.09031 -2.26865 D2 2.35896 -0.00204 0.00000 -0.08707 -0.09031 2.26865 D3 -1.57909 -0.00736 0.00000 -0.17257 -0.17616 -1.75525 D4 -1.77667 0.00308 0.00000 0.11826 0.12150 -1.65518 D5 1.77667 -0.00245 0.00000 -0.11975 -0.12150 1.65518 D6 -2.16138 -0.00776 0.00000 -0.20525 -0.20734 -2.36873 D7 2.34513 -0.00532 0.00000 -0.08550 -0.08585 2.25928 Item Value Threshold Converged? Maximum Force 0.014977 0.000450 NO RMS Force 0.006059 0.000300 NO Maximum Displacement 0.158032 0.001800 NO RMS Displacement 0.060676 0.001200 NO Predicted change in Energy=-3.936879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005634 0.000000 0.000824 2 6 0 0.014217 0.000000 1.752490 3 7 0 1.186590 0.000000 1.479781 4 1 0 0.917734 0.000000 -0.589286 5 1 0 -0.583395 -0.900244 -0.128424 6 1 0 -0.583395 0.900244 -0.128424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.751687 0.000000 3 N 1.892609 1.203674 0.000000 4 H 1.086350 2.510032 2.086461 0.000000 5 H 1.083558 2.169197 2.555310 1.810033 0.000000 6 H 1.083558 2.169197 2.555310 1.810033 1.800488 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.692408 -0.694367 0.000000 2 6 0 0.000000 0.914663 0.000000 3 7 0 0.972586 0.205503 0.000000 4 1 0 -0.083433 -1.593981 0.000000 5 1 0 -1.285108 -0.583160 0.900244 6 1 0 -1.285108 -0.583160 -0.900244 --------------------------------------------------------------------- Rotational constants (GHZ): 40.9881853 15.5107987 12.1353651 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 59.6121248196 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.18D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000000 0.000000 -0.005074 Ang= -0.58 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1748524. 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) = -131.819196332 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0021 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 = 0.1900180371D-01 E2= -0.5081586701D-01 alpha-beta T2 = 0.1111104512D+00 E2= -0.3036903809D+00 beta-beta T2 = 0.1900180371D-01 E2= -0.5081586701D-01 ANorm= 0.1071967378D+01 E2 = -0.4053221149D+00 EUMP2 = -0.13222451844674D+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=1729962. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.82D-03 Max=1.00D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.09D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.04D-03 Max=9.57D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.13D-04 Max=4.81D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.68D-04 Max=1.61D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.53D-05 Max=5.60D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.69D-05 Max=9.93D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.64D-06 Max=1.93D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.64D-07 Max=4.65D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.61D-07 Max=1.18D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.20D-08 Max=2.10D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.71D-09 Max=2.18D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=6.39D-10 Max=4.42D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.13D-10 Max=7.36D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=2.12D-11 Max=1.24D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 -0.006386355 0.000000000 0.009225170 2 6 0.002053386 0.000000000 -0.000164732 3 7 0.001242281 0.000000000 0.000047459 4 1 -0.000201875 0.000000000 -0.000194351 5 1 0.001646282 -0.001578461 -0.004456773 6 1 0.001646282 0.001578461 -0.004456773 ------------------------------------------------------------------- Cartesian Forces: Max 0.009225170 RMS 0.003178802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002930200 RMS 0.001359794 Search for a saddle point. Step number 7 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04626 0.02254 0.04591 0.08064 0.11226 Eigenvalues --- 0.12125 0.15842 0.16004 0.34994 0.35387 Eigenvalues --- 0.35388 0.81911 Eigenvectors required to have negative eigenvalues: R2 R1 A1 D1 D2 1 -0.68746 0.53713 0.21537 -0.16738 0.16144 D3 A4 A3 D4 D5 1 0.15406 0.14511 -0.12577 -0.11934 0.11732 RFO step: Lambda0=1.005841023D-04 Lambda=-7.84470656D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02001840 RMS(Int)= 0.00094916 Iteration 2 RMS(Cart)= 0.00058774 RMS(Int)= 0.00057524 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00057524 ClnCor: largest displacement from symmetrization is 1.30D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31021 -0.00003 0.00000 0.01368 0.01366 3.32387 R2 3.57651 0.00106 0.00000 -0.06541 -0.06544 3.51108 R3 2.05290 -0.00006 0.00000 0.00289 0.00289 2.05579 R4 2.04763 0.00095 0.00000 0.00317 0.00282 2.05045 R5 2.04763 0.00095 0.00000 0.00317 0.00282 2.05045 R6 2.27461 -0.00058 0.00000 0.00203 0.00209 2.27670 A1 2.14015 -0.00049 0.00000 0.02140 0.02204 2.16218 A2 1.69304 0.00094 0.00000 0.03150 0.03121 1.72425 A3 1.69304 0.00232 0.00000 0.03199 0.03121 1.72425 A4 1.47122 -0.00017 0.00000 0.01299 0.01392 1.48514 A5 2.01796 -0.00011 0.00000 0.02085 0.02033 2.03829 A6 2.01796 0.00126 0.00000 0.02199 0.02033 2.03829 A7 1.97318 -0.00106 0.00000 -0.04021 -0.04047 1.93272 A8 1.97318 -0.00230 0.00000 -0.03975 -0.04047 1.93272 A9 1.96117 0.00156 0.00000 0.01502 0.01381 1.97497 D1 -2.26865 0.00052 0.00000 -0.02570 -0.02533 -2.29398 D2 2.26865 -0.00025 0.00000 0.02626 0.02533 2.29398 D3 -1.75525 -0.00238 0.00000 -0.05180 -0.05213 -1.80738 D4 -1.65518 0.00080 0.00000 -0.00458 -0.00438 -1.65956 D5 1.65518 -0.00080 0.00000 0.00535 0.00438 1.65956 D6 -2.36873 -0.00293 0.00000 -0.07271 -0.07308 -2.44180 D7 2.25928 -0.00213 0.00000 -0.07806 -0.07746 2.18182 Item Value Threshold Converged? Maximum Force 0.002930 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.051236 0.001800 NO RMS Displacement 0.020021 0.001200 NO Predicted change in Energy=-3.511020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004170 0.000000 0.020719 2 6 0 0.015056 0.000000 1.779603 3 7 0 1.177122 0.000000 1.461651 4 1 0 0.903520 0.000000 -0.591365 5 1 0 -0.571004 -0.905630 -0.141577 6 1 0 -0.571004 0.905630 -0.141577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.758918 0.000000 3 N 1.857983 1.204779 0.000000 4 H 1.087878 2.531968 2.071167 0.000000 5 H 1.085049 2.203308 2.538986 1.787931 0.000000 6 H 1.085049 2.203308 2.538986 1.787931 1.811260 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677212 -0.690317 0.000000 2 6 0 0.000000 0.933005 0.000000 3 7 0 0.954632 0.198043 0.000000 4 1 0 -0.077228 -1.597785 0.000000 5 1 0 -1.270964 -0.622324 0.905630 6 1 0 -1.270964 -0.622324 -0.905630 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6078027 15.7458870 12.2560775 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 59.7381349732 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.17D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003084 Ang= -0.35 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1748524. 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) = -131.819916152 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0021 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 = 0.1891983504D-01 E2= -0.5078094784D-01 alpha-beta T2 = 0.1106728397D+00 E2= -0.3034313787D+00 beta-beta T2 = 0.1891983504D-01 E2= -0.5078094784D-01 ANorm= 0.1071686759D+01 E2 = -0.4049932744D+00 EUMP2 = -0.13222490942674D+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=1729983. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.48D-03 Max=9.75D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.01D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.05D-03 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.44D-04 Max=4.90D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.71D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.45D-05 Max=5.48D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.66D-05 Max=9.91D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.51D-06 Max=1.88D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.24D-07 Max=4.52D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.51D-07 Max=1.17D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.98D-08 Max=1.87D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.37D-09 Max=2.00D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.79D-10 Max=3.70D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 0 RMS=9.78D-11 Max=5.73D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 13 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 -0.001076800 0.000000000 0.000748583 2 6 -0.002280436 0.000000000 0.000783321 3 7 0.002011873 0.000000000 -0.002217725 4 1 0.000767686 0.000000000 0.000889460 5 1 0.000288838 -0.000257457 -0.000101819 6 1 0.000288838 0.000257457 -0.000101819 ------------------------------------------------------------------- Cartesian Forces: Max 0.002280436 RMS 0.001005552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002227421 RMS 0.000653921 Search for a saddle point. Step number 8 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04726 0.02621 0.03690 0.08058 0.11288 Eigenvalues --- 0.12202 0.15868 0.16092 0.34992 0.35388 Eigenvalues --- 0.35401 0.82044 Eigenvectors required to have negative eigenvalues: R2 R1 A1 D1 D2 1 -0.73292 0.52641 0.19745 -0.15145 0.14582 A4 D3 A9 A3 D4 1 0.12741 0.11595 0.10638 -0.10581 -0.09744 RFO step: Lambda0=2.133369281D-05 Lambda=-7.14288512D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00589026 RMS(Int)= 0.00003838 Iteration 2 RMS(Cart)= 0.00002790 RMS(Int)= 0.00002281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002281 ClnCor: largest displacement from symmetrization is 4.35D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32387 0.00019 0.00000 -0.01091 -0.01092 3.31296 R2 3.51108 -0.00135 0.00000 0.00023 0.00023 3.51131 R3 2.05579 0.00013 0.00000 0.00086 0.00086 2.05665 R4 2.05045 0.00008 0.00000 0.00000 0.00006 2.05050 R5 2.05045 0.00008 0.00000 0.00000 0.00006 2.05050 R6 2.27670 0.00223 0.00000 0.00203 0.00204 2.27874 A1 2.16218 0.00009 0.00000 -0.01414 -0.01414 2.14805 A2 1.72425 -0.00011 0.00000 0.00613 0.00613 1.73038 A3 1.72425 -0.00020 0.00000 0.00602 0.00613 1.73038 A4 1.48514 -0.00076 0.00000 -0.01562 -0.01562 1.46952 A5 2.03829 0.00004 0.00000 0.00305 0.00286 2.04115 A6 2.03829 0.00025 0.00000 0.00256 0.00286 2.04115 A7 1.93272 0.00000 0.00000 -0.00100 -0.00095 1.93177 A8 1.93272 0.00005 0.00000 -0.00090 -0.00095 1.93177 A9 1.97497 0.00017 0.00000 0.00573 0.00551 1.98049 D1 -2.29398 -0.00004 0.00000 0.01355 0.01352 -2.28046 D2 2.29398 0.00000 0.00000 -0.01357 -0.01352 2.28046 D3 -1.80738 0.00017 0.00000 -0.01124 -0.01132 -1.81870 D4 -1.65956 0.00089 0.00000 0.01796 0.01800 -1.64156 D5 1.65956 -0.00078 0.00000 -0.01812 -0.01800 1.64156 D6 -2.44180 -0.00061 0.00000 -0.01579 -0.01580 -2.45760 D7 2.18182 0.00017 0.00000 0.00233 0.00220 2.18402 Item Value Threshold Converged? Maximum Force 0.002227 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.020560 0.001800 NO RMS Displacement 0.005912 0.001200 NO Predicted change in Energy=-2.510966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000692 0.000000 0.022672 2 6 0 0.017111 0.000000 1.775724 3 7 0 1.180163 0.000000 1.457290 4 1 0 0.905216 0.000000 -0.580485 5 1 0 -0.572040 -0.907300 -0.143961 6 1 0 -0.572040 0.907300 -0.143961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.753142 0.000000 3 N 1.858103 1.205857 0.000000 4 H 1.088333 2.518026 2.056240 0.000000 5 H 1.085080 2.203516 2.541144 1.787745 0.000000 6 H 1.085080 2.203516 2.541144 1.787745 1.814600 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679873 -0.685726 0.000000 2 6 0 0.000000 0.930220 0.000000 3 7 0 0.956057 0.195342 0.000000 4 1 0 -0.069582 -1.586844 0.000000 5 1 0 -1.271789 -0.623756 0.907300 6 1 0 -1.271789 -0.623756 -0.907300 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6050980 15.7885452 12.2853034 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 59.7718662627 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.19D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000744 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1748524. 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) = -131.819681573 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0021 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 = 0.1895750294D-01 E2= -0.5084103715D-01 alpha-beta T2 = 0.1107620384D+00 E2= -0.3035707051D+00 beta-beta T2 = 0.1895750294D-01 E2= -0.5084103715D-01 ANorm= 0.1071763521D+01 E2 = -0.4052527794D+00 EUMP2 = -0.13222493435197D+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=1729983. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=9.59D-03 Max=9.90D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.04D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.05D-03 Max=1.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.38D-04 Max=4.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.70D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.44D-05 Max=5.47D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.55D-06 Max=1.95D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.36D-07 Max=4.57D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-07 Max=1.16D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.03D-08 Max=1.91D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.45D-09 Max=2.04D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.93D-10 Max=3.78D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.01D-10 Max=5.69D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.90D-11 Max=1.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 -0.000076132 0.000000000 0.000031264 2 6 0.000355252 0.000000000 -0.000057098 3 7 -0.000331561 0.000000000 0.000110660 4 1 -0.000014916 0.000000000 -0.000022476 5 1 0.000033679 -0.000031400 -0.000031175 6 1 0.000033679 0.000031400 -0.000031175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355252 RMS 0.000121410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304381 RMS 0.000073376 Search for a saddle point. Step number 9 out of a maximum of 32 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04919 0.02646 0.03604 0.08056 0.11284 Eigenvalues --- 0.12163 0.15868 0.16086 0.34991 0.35388 Eigenvalues --- 0.35398 0.82059 Eigenvectors required to have negative eigenvalues: R2 R1 A1 D1 D2 1 0.73732 -0.52026 -0.19790 0.15205 -0.14623 A4 D3 A3 A9 D4 1 -0.12388 -0.11915 0.10798 -0.10587 0.09503 RFO step: Lambda0=4.873641740D-09 Lambda=-2.08136366D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019825 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.83D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31296 0.00002 0.00000 0.00037 0.00037 3.31333 R2 3.51131 0.00000 0.00000 -0.00027 -0.00027 3.51104 R3 2.05665 0.00000 0.00000 0.00003 0.00003 2.05668 R4 2.05050 0.00001 0.00000 0.00003 0.00004 2.05054 R5 2.05050 0.00001 0.00000 0.00003 0.00004 2.05054 R6 2.27874 -0.00030 0.00000 -0.00033 -0.00033 2.27840 A1 2.14805 -0.00004 0.00000 0.00001 0.00001 2.14805 A2 1.73038 0.00002 0.00000 0.00023 0.00023 1.73061 A3 1.73038 0.00005 0.00000 0.00023 0.00023 1.73061 A4 1.46952 0.00006 0.00000 0.00011 0.00011 1.46963 A5 2.04115 -0.00003 0.00000 0.00000 0.00000 2.04115 A6 2.04115 -0.00003 0.00000 -0.00001 0.00000 2.04115 A7 1.93177 -0.00002 0.00000 -0.00033 -0.00034 1.93143 A8 1.93177 -0.00004 0.00000 -0.00035 -0.00034 1.93143 A9 1.98049 0.00005 0.00000 0.00038 0.00037 1.98086 D1 -2.28046 0.00005 0.00000 0.00003 0.00003 -2.28044 D2 2.28046 -0.00004 0.00000 -0.00003 -0.00003 2.28044 D3 -1.81870 -0.00006 0.00000 -0.00047 -0.00047 -1.81917 D4 -1.64156 -0.00004 0.00000 0.00005 0.00005 -1.64150 D5 1.64156 0.00004 0.00000 -0.00006 -0.00005 1.64150 D6 -2.45760 0.00001 0.00000 -0.00050 -0.00049 -2.45810 D7 2.18402 -0.00002 0.00000 -0.00044 -0.00044 2.18358 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.015997D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7531 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8581 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0851 -DE/DX = 0.0 ! ! R5 R(1,6) 1.0851 -DE/DX = 0.0 ! ! R6 R(2,3) 1.2059 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 123.074 -DE/DX = 0.0 ! ! A2 A(2,1,5) 99.1435 -DE/DX = 0.0 ! ! A3 A(2,1,6) 99.1435 -DE/DX = 0.0 ! ! A4 A(3,1,4) 84.1975 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 116.9491 -DE/DX = 0.0 ! ! A6 A(3,1,6) 116.9491 -DE/DX = 0.0 ! ! A7 A(4,1,5) 110.6821 -DE/DX = 0.0 ! ! A8 A(4,1,6) 110.6821 -DE/DX = 0.0 ! ! A9 A(5,1,6) 113.4736 -DE/DX = 0.0001 ! ! D1 D(2,1,5,4) -130.661 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 130.661 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -104.2037 -DE/DX = -0.0001 ! ! D4 D(3,1,5,4) -94.0543 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) 94.0543 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -140.8104 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 125.1354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000692 0.000000 0.022672 2 6 0 0.017111 0.000000 1.775724 3 7 0 1.180163 0.000000 1.457290 4 1 0 0.905216 0.000000 -0.580485 5 1 0 -0.572040 -0.907300 -0.143961 6 1 0 -0.572040 0.907300 -0.143961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.753142 0.000000 3 N 1.858103 1.205857 0.000000 4 H 1.088333 2.518026 2.056240 0.000000 5 H 1.085080 2.203516 2.541144 1.787745 0.000000 6 H 1.085080 2.203516 2.541144 1.787745 1.814600 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679873 -0.685726 0.000000 2 6 0 0.000000 0.930220 0.000000 3 7 0 0.956057 0.195342 0.000000 4 1 0 -0.069582 -1.586844 0.000000 5 1 0 -1.271789 -0.623756 0.907300 6 1 0 -1.271789 -0.623756 -0.907300 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6050980 15.7885452 12.2853034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.61942 -11.31400 -11.27214 -1.26796 -0.96592 Alpha occ. eigenvalues -- -0.69740 -0.63830 -0.57539 -0.53565 -0.47365 Alpha occ. eigenvalues -- -0.45610 Alpha virt. eigenvalues -- 0.15138 0.19730 0.23006 0.25408 0.29904 Alpha virt. eigenvalues -- 0.32451 0.48686 0.70340 0.72306 0.76506 Alpha virt. eigenvalues -- 0.80602 0.80929 0.87693 0.96527 1.02569 Alpha virt. eigenvalues -- 1.05105 1.09248 1.12785 1.15303 1.18085 Alpha virt. eigenvalues -- 1.38830 1.51638 1.66334 1.78506 1.81407 Alpha virt. eigenvalues -- 1.92182 1.96375 2.11933 2.26962 2.49050 Alpha virt. eigenvalues -- 2.52293 2.54681 2.68076 2.75184 2.88564 Alpha virt. eigenvalues -- 2.98161 3.21533 4.08044 4.41378 4.63213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160585 0.143848 0.055809 0.369294 0.379170 0.379170 2 C 0.143848 5.307385 0.519846 -0.003224 -0.028621 -0.028621 3 N 0.055809 0.519846 6.789923 -0.028428 -0.010597 -0.010597 4 H 0.369294 -0.003224 -0.028428 0.461710 -0.022121 -0.022121 5 H 0.379170 -0.028621 -0.010597 -0.022121 0.472183 -0.024790 6 H 0.379170 -0.028621 -0.010597 -0.022121 -0.024790 0.472183 Mulliken charges: 1 1 C -0.487877 2 C 0.089389 3 N -0.315955 4 H 0.244890 5 H 0.234776 6 H 0.234776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226566 2 C 0.089389 3 N -0.315955 Electronic spatial extent (au): = 133.2863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8051 Y= -2.0326 Z= 0.0000 Tot= 2.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2740 YY= -19.0180 ZZ= -17.8558 XY= 1.6489 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5581 YY= -0.3021 ZZ= 0.8601 XY= 1.6489 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2772 YYY= -7.4898 ZZZ= 0.0000 XYY= 1.9303 XXY= -1.1575 XXZ= 0.0000 XZZ= -1.8198 YZZ= -1.1514 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.3219 YYYY= -79.9895 ZZZZ= -23.1497 XXXY= -10.9089 XXXZ= 0.0000 YYYX= -11.7322 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.7908 XXZZ= -15.2936 YYZZ= -17.2549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.7328 N-N= 5.977186626271D+01 E-N=-4.270913160035D+02 KE= 1.315401034844D+02 Symmetry A' KE= 1.266818370828D+02 Symmetry A" KE= 4.858266401628D+00 B after Tr= 0.001715 0.000000 -0.042860 Rot= 0.999987 0.000000 0.005069 0.000000 Ang= 0.58 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.75314179 B2=1.20585662 B3=1.08833346 B4=1.08507981 B5=1.08507981 A1=75.26999669 A2=123.07399258 A3=99.14345984 A4=99.14345984 D1=0. D2=122.12165426 D3=-122.12165426 1\1\GINC-COMPUTE-0-5\FTS\RMP2-FC\6-31G(d)\C2H3N1\ZDANOVSKAIA\26-Apr-20 19\0\\#N MP2/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\Acetonitrile (CH3CN) Transition State\\0,1\C,-0.0099847091,0.,0 .0263676378\C,0.0078181525,0.,1.7794190304\N,1.1708703127,0.,1.4609855 694\H,0.8959240352,0.,-0.5767899488\H,-0.5813324539,-0.9072999733,-0.1 402657814\H,-0.5813324539,0.9072999733,-0.1402657814\\Version=EM64L-G0 9RevD.01\State=1-A'\HF=-131.8196816\MP2=-132.2249344\RMSD=8.549e-09\RM SF=1.214e-04\Dipole=-0.3217498,0.,-1.0462093\PG=CS [SG(C2H1N1),X(H2)]\ \@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 23.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:49:33 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.chk" ------------------------------------- Acetonitrile (CH3CN) Transition State ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0006922499,0.,0.0226722636 C,0,0.0171106117,0.,1.7757236562 N,0,1.1801627718,0.,1.4572901952 H,0,0.9052164943,0.,-0.5804853229 H,0,-0.5720399947,-0.9072999733,-0.1439611556 H,0,-0.5720399947,0.9072999733,-0.1439611556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7531 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.8581 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0851 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.0851 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.2059 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 123.074 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 99.1435 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 99.1435 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 84.1975 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 116.9491 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 116.9491 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 110.6821 calculate D2E/DX2 analytically ! ! A8 A(4,1,6) 110.6821 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 113.4736 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,4) -130.661 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,4) 130.661 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) -104.2037 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -94.0543 calculate D2E/DX2 analytically ! ! D5 D(3,1,6,4) 94.0543 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,5) -140.8104 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,5) 125.1354 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000692 0.000000 0.022672 2 6 0 0.017111 0.000000 1.775724 3 7 0 1.180163 0.000000 1.457290 4 1 0 0.905216 0.000000 -0.580485 5 1 0 -0.572040 -0.907300 -0.143961 6 1 0 -0.572040 0.907300 -0.143961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.753142 0.000000 3 N 1.858103 1.205857 0.000000 4 H 1.088333 2.518026 2.056240 0.000000 5 H 1.085080 2.203516 2.541144 1.787745 0.000000 6 H 1.085080 2.203516 2.541144 1.787745 1.814600 6 6 H 0.000000 Stoichiometry C2H3N Framework group CS[SG(C2HN),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679873 -0.685726 0.000000 2 6 0 0.000000 0.930220 0.000000 3 7 0 0.956057 0.195342 0.000000 4 1 0 -0.069582 -1.586844 0.000000 5 1 0 -1.271789 -0.623756 0.907300 6 1 0 -1.271789 -0.623756 -0.907300 --------------------------------------------------------------------- Rotational constants (GHZ): 40.6050980 15.7885452 12.2853034 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 59.7718662627 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 8.19D-03 NBF= 37 14 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 37 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/378675/Gau-32489.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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1748524. 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) = -131.819681573 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0021 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 = 0.1895750272D-01 E2= -0.5084103672D-01 alpha-beta T2 = 0.1107620375D+00 E2= -0.3035707033D+00 beta-beta T2 = 0.1895750272D-01 E2= -0.5084103672D-01 ANorm= 0.1071763520D+01 E2 = -0.4052527768D+00 EUMP2 = -0.13222493434932D+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=1729722. 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= 8.39D+00 1.48D+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= 8.37D-01 2.68D-01. 18 vectors produced by pass 2 Test12= 2.10D-15 4.76D-09 XBig12= 1.69D-02 3.94D-02. 18 vectors produced by pass 3 Test12= 2.10D-15 4.76D-09 XBig12= 9.63D-05 2.29D-03. 18 vectors produced by pass 4 Test12= 2.10D-15 4.76D-09 XBig12= 1.08D-06 2.46D-04. 18 vectors produced by pass 5 Test12= 2.10D-15 4.76D-09 XBig12= 6.10D-09 1.68D-05. 12 vectors produced by pass 6 Test12= 2.10D-15 4.76D-09 XBig12= 2.47D-11 9.40D-07. 3 vectors produced by pass 7 Test12= 2.10D-15 4.76D-09 XBig12= 1.05D-13 7.37D-08. 1 vectors produced by pass 8 Test12= 2.10D-15 4.76D-09 XBig12= 6.32D-16 5.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 124 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= 33351410 LASXX= 605440 LTotXX= 605440 LenRXX= 1247356 LTotAB= 641916 MaxLAS= 734349 LenRXY= 0 NonZer= 1852796 LenScr= 3473920 LnRSAI= 734349 LnScr1= 1651200 LExtra= 0 Total= 7106825 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 = 0.1895750272D-01 E2= -0.5084103672D-01 alpha-beta T2 = 0.1107620375D+00 E2= -0.3035707033D+00 beta-beta T2 = 0.1895750272D-01 E2= -0.5084103672D-01 ANorm= 0.1515702506D+01 E2 = -0.4052527768D+00 EUMP2 = -0.13222493434932D+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=9.59D-03 Max=9.90D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=3.04D-03 Max=2.34D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.05D-03 Max=1.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=4.38D-04 Max=4.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.70D-04 Max=1.60D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.44D-05 Max=5.47D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.67D-05 Max=1.00D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.55D-06 Max=1.95D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.36D-07 Max=4.57D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.53D-07 Max=1.16D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.03D-08 Max=1.91D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.45D-09 Max=2.04D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.93D-10 Max=3.78D-09 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.01D-10 Max=5.69D-10 NDo= 1 LinEq1: Iter= 14 NonCon= 0 RMS=1.90D-11 Max=1.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 14 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 (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.61942 -11.31400 -11.27214 -1.26796 -0.96592 Alpha occ. eigenvalues -- -0.69740 -0.63830 -0.57539 -0.53565 -0.47365 Alpha occ. eigenvalues -- -0.45610 Alpha virt. eigenvalues -- 0.15138 0.19730 0.23006 0.25408 0.29904 Alpha virt. eigenvalues -- 0.32451 0.48686 0.70340 0.72306 0.76506 Alpha virt. eigenvalues -- 0.80602 0.80929 0.87693 0.96527 1.02569 Alpha virt. eigenvalues -- 1.05105 1.09248 1.12785 1.15303 1.18085 Alpha virt. eigenvalues -- 1.38830 1.51638 1.66334 1.78506 1.81407 Alpha virt. eigenvalues -- 1.92182 1.96375 2.11933 2.26962 2.49050 Alpha virt. eigenvalues -- 2.52293 2.54681 2.68076 2.75184 2.88564 Alpha virt. eigenvalues -- 2.98161 3.21533 4.08044 4.41378 4.63213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160585 0.143848 0.055809 0.369294 0.379170 0.379170 2 C 0.143848 5.307384 0.519846 -0.003224 -0.028621 -0.028621 3 N 0.055809 0.519846 6.789923 -0.028428 -0.010597 -0.010597 4 H 0.369294 -0.003224 -0.028428 0.461710 -0.022121 -0.022121 5 H 0.379170 -0.028621 -0.010597 -0.022121 0.472183 -0.024790 6 H 0.379170 -0.028621 -0.010597 -0.022121 -0.024790 0.472183 Mulliken charges: 1 1 C -0.487877 2 C 0.089389 3 N -0.315955 4 H 0.244890 5 H 0.234776 6 H 0.234776 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226566 2 C 0.089389 3 N -0.315955 APT charges: 1 1 C 0.293369 2 C -0.225814 3 N -0.166753 4 H 0.055241 5 H 0.021979 6 H 0.021979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.392567 2 C -0.225814 3 N -0.166753 Electronic spatial extent (au): = 133.2863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8051 Y= -2.0326 Z= 0.0000 Tot= 2.7184 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2740 YY= -19.0180 ZZ= -17.8558 XY= 1.6489 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5581 YY= -0.3021 ZZ= 0.8601 XY= 1.6489 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2772 YYY= -7.4898 ZZZ= 0.0000 XYY= 1.9303 XXY= -1.1575 XXZ= 0.0000 XZZ= -1.8198 YZZ= -1.1514 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -78.3219 YYYY= -79.9895 ZZZZ= -23.1497 XXXY= -10.9089 XXXZ= 0.0000 YYYX= -11.7322 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -25.7908 XXZZ= -15.2936 YYZZ= -17.2549 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.7328 N-N= 5.977186626271D+01 E-N=-4.270913157598D+02 KE= 1.315401033835D+02 Symmetry A' KE= 1.266818370031D+02 Symmetry A" KE= 4.858266380401D+00 Exact polarizability: 26.141 1.148 27.369 0.000 0.000 17.858 Approx polarizability: 27.290 -0.828 25.306 0.000 0.000 16.742 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 --- -442.8206 -8.9174 -0.0004 0.0006 0.0012 10.9957 Low frequencies --- 21.3475 230.9895 670.4963 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.5689476 2.2536816 0.4076677 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -442.8202 230.9861 670.4963 Red. masses -- 8.0432 1.3207 7.8474 Frc consts -- 0.9292 0.0415 2.0786 IR Inten -- 9.5112 0.5147 36.6616 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.13 0.00 0.00 0.00 0.00 0.36 0.50 0.00 2 6 0.09 0.48 0.00 0.00 0.00 0.12 -0.25 -0.33 0.00 3 7 -0.40 -0.29 0.00 0.00 0.00 -0.11 -0.15 -0.19 0.00 4 1 -0.05 -0.37 0.00 0.00 0.00 0.58 0.27 0.41 0.00 5 1 0.35 0.11 0.00 -0.40 0.29 -0.28 0.25 0.09 -0.03 6 1 0.35 0.11 0.00 0.40 -0.29 -0.28 0.25 0.09 0.03 4 5 6 A" A' A' Frequencies -- 1033.9726 1052.5412 1388.9369 Red. masses -- 1.1733 1.1730 1.1094 Frc consts -- 0.7390 0.7656 1.2610 IR Inten -- 1.8149 4.1883 4.5710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.07 -0.04 0.00 0.06 0.07 0.00 2 6 0.00 0.00 0.04 -0.05 -0.05 0.00 0.01 0.02 0.00 3 7 0.00 0.00 0.02 0.02 0.04 0.00 0.01 0.01 0.00 4 1 0.00 0.00 0.25 -0.55 -0.46 0.00 -0.52 -0.34 0.00 5 1 0.46 0.48 0.14 0.02 0.48 -0.07 -0.24 -0.47 -0.14 6 1 -0.46 -0.48 0.14 0.02 0.48 0.07 -0.24 -0.47 0.14 7 8 9 A' A" A' Frequencies -- 1526.4835 1543.9718 2022.5643 Red. masses -- 1.0673 1.0574 12.5918 Frc consts -- 1.4653 1.4851 30.3488 IR Inten -- 11.9722 9.0665 1.2686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.00 0.00 0.00 -0.07 0.02 -0.01 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.60 -0.42 0.00 3 7 0.01 0.01 0.00 0.00 0.00 0.00 -0.54 0.37 0.00 4 1 -0.31 -0.16 0.00 0.00 0.00 0.73 -0.08 -0.07 0.00 5 1 0.52 -0.17 0.38 0.15 -0.45 0.08 0.08 0.00 0.03 6 1 0.52 -0.17 -0.38 -0.15 0.45 0.08 0.08 0.00 -0.03 10 11 12 A' A' A" Frequencies -- 3166.4477 3275.1423 3319.1519 Red. masses -- 1.0261 1.1036 1.1145 Frc consts -- 6.0617 6.9744 7.2342 IR Inten -- 3.8737 0.0899 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.08 -0.05 0.00 0.00 0.00 0.10 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 0.39 -0.55 0.00 -0.41 0.60 0.00 0.00 0.00 0.02 5 1 -0.28 0.04 0.44 -0.25 0.03 0.41 0.38 -0.06 -0.59 6 1 -0.28 0.04 -0.44 -0.25 0.03 -0.41 -0.38 0.06 -0.59 ------------------- - 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 -- 44.446173 114.306998 146.902453 X 0.738181 -0.674603 0.000000 Y 0.674603 0.738181 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.94874 0.75773 0.58960 Rotational constants (GHZ): 40.60510 15.78855 12.28530 1 imaginary frequencies ignored. Zero-point vibrational energy 115025.1 (Joules/Mol) 27.49166 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 332.34 964.69 1487.65 1514.37 1998.37 (Kelvin) 2196.27 2221.43 2910.02 4555.81 4712.19 4775.51 Zero-point correction= 0.043811 (Hartree/Particle) Thermal correction to Energy= 0.047361 Thermal correction to Enthalpy= 0.048305 Thermal correction to Gibbs Free Energy= 0.019459 Sum of electronic and zero-point Energies= -132.181124 Sum of electronic and thermal Energies= -132.177573 Sum of electronic and thermal Enthalpies= -132.176629 Sum of electronic and thermal Free Energies= -132.205476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.720 9.560 60.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.062 Rotational 0.889 2.981 21.239 Vibrational 27.942 3.598 2.412 Vibration 1 0.653 1.794 1.871 Q Log10(Q) Ln(Q) Total Bot 0.112126D-08 -8.950293 -20.608812 Total V=0 0.158931D+12 11.201208 25.791734 Vib (Bot) 0.111004D-19 -19.954661 -45.947304 Vib (Bot) 1 0.852317D+00 -0.069399 -0.159797 Vib (V=0) 0.157341D+01 0.196841 0.453242 Vib (V=0) 1 0.148815D+01 0.172647 0.397535 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.103289D+08 7.014053 16.150453 Rotational 0.977945D+04 3.990315 9.188039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076129 0.000000000 0.000031266 2 6 0.000355278 0.000000000 -0.000057095 3 7 -0.000331584 0.000000000 0.000110658 4 1 -0.000014918 0.000000000 -0.000022476 5 1 0.000033677 -0.000031400 -0.000031176 6 1 0.000033677 0.000031400 -0.000031176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355278 RMS 0.000121418 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000304400 RMS 0.000073380 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05817 0.02419 0.03320 0.03636 0.05636 Eigenvalues --- 0.09372 0.11080 0.12142 0.36873 0.37770 Eigenvalues --- 0.37797 0.84401 Eigenvectors required to have negative eigenvalues: R2 R1 A1 D1 D3 1 -0.76099 0.52607 0.16946 -0.13613 0.13254 D2 A3 A4 A2 D6 1 0.12153 -0.11300 0.09028 -0.08606 0.08232 Angle between quadratic step and forces= 63.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023066 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.52D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31296 0.00002 0.00000 0.00039 0.00039 3.31335 R2 3.51131 0.00000 0.00000 -0.00035 -0.00035 3.51095 R3 2.05665 0.00000 0.00000 0.00003 0.00003 2.05668 R4 2.05050 0.00001 0.00000 0.00003 0.00003 2.05053 R5 2.05050 0.00001 0.00000 0.00003 0.00003 2.05053 R6 2.27874 -0.00030 0.00000 -0.00031 -0.00031 2.27843 A1 2.14805 -0.00004 0.00000 0.00012 0.00012 2.14817 A2 1.73038 0.00002 0.00000 0.00020 0.00020 1.73058 A3 1.73038 0.00005 0.00000 0.00020 0.00020 1.73058 A4 1.46952 0.00006 0.00000 0.00021 0.00021 1.46973 A5 2.04115 -0.00003 0.00000 -0.00005 -0.00005 2.04110 A6 2.04115 -0.00003 0.00000 -0.00005 -0.00005 2.04110 A7 1.93177 -0.00002 0.00000 -0.00041 -0.00041 1.93135 A8 1.93177 -0.00004 0.00000 -0.00041 -0.00041 1.93135 A9 1.98049 0.00005 0.00000 0.00048 0.00048 1.98097 D1 -2.28046 0.00005 0.00000 -0.00005 -0.00005 -2.28052 D2 2.28046 -0.00004 0.00000 0.00005 0.00005 2.28052 D3 -1.81870 -0.00006 0.00000 -0.00045 -0.00046 -1.81915 D4 -1.64156 -0.00004 0.00000 -0.00001 -0.00001 -1.64156 D5 1.64156 0.00004 0.00000 0.00001 0.00001 1.64156 D6 -2.45760 0.00001 0.00000 -0.00050 -0.00050 -2.45811 D7 2.18402 -0.00002 0.00000 -0.00051 -0.00051 2.18352 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.020562D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7531 -DE/DX = 0.0 ! ! R2 R(1,3) 1.8581 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0851 -DE/DX = 0.0 ! ! R5 R(1,6) 1.0851 -DE/DX = 0.0 ! ! R6 R(2,3) 1.2059 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 123.074 -DE/DX = 0.0 ! ! A2 A(2,1,5) 99.1435 -DE/DX = 0.0 ! ! A3 A(2,1,6) 99.1435 -DE/DX = 0.0 ! ! A4 A(3,1,4) 84.1975 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 116.9491 -DE/DX = 0.0 ! ! A6 A(3,1,6) 116.9491 -DE/DX = 0.0 ! ! A7 A(4,1,5) 110.6821 -DE/DX = 0.0 ! ! A8 A(4,1,6) 110.6821 -DE/DX = 0.0 ! ! A9 A(5,1,6) 113.4736 -DE/DX = 0.0001 ! ! D1 D(2,1,5,4) -130.661 -DE/DX = 0.0 ! ! D2 D(2,1,6,4) 130.661 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) -104.2037 -DE/DX = -0.0001 ! ! D4 D(3,1,5,4) -94.0543 -DE/DX = 0.0 ! ! D5 D(3,1,6,4) 94.0543 -DE/DX = 0.0 ! ! D6 D(3,1,6,5) -140.8104 -DE/DX = 0.0 ! ! D7 D(4,1,6,5) 125.1354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RMP2-FC\6-31G(d)\C2H3N1\ZDANOVSKAIA\26-Apr-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\Acetonitrile (CH3CN) Transition State\\0,1\C,-0.0006922499,0. ,0.0226722636\C,0.0171106117,0.,1.7757236562\N,1.1801627718,0.,1.45729 01952\H,0.9052164943,0.,-0.5804853229\H,-0.5720399947,-0.9072999733,-0 .1439611556\H,-0.5720399947,0.9072999733,-0.1439611556\\Version=EM64L- G09RevD.01\State=1-A'\HF=-131.8196816\MP2=-132.2249343\RMSD=1.392e-09\ RMSF=1.214e-04\ZeroPoint=0.0438107\Thermal=0.0473613\Dipole=-0.3217498 ,0.,-1.0462093\DipoleDeriv=0.2218085,0.,0.0528801,0.,0.1027788,0.,0.19 67286,0.,0.5555199,-0.1775588,0.,-0.0894928,0.,-0.1290009,0.,0.0166388 ,0.,-0.3708824,-0.2000777,0.,0.1333949,0.,-0.1567117,0.,-0.126673,0.,- 0.14347,0.0346082,0.,0.0393245,0.,0.1204989,0.,0.0094807,0.,0.0106161, 0.0606099,-0.0310819,-0.0680533,-0.0222067,0.0312175,0.0229748,-0.0480 875,-0.0107902,-0.0258918,0.0606099,0.0310819,-0.0680533,0.0222067,0.0 312175,-0.0229748,-0.0480875,0.0107902,-0.0258918\Polar=25.512456,0.,1 7.8583904,0.3893505,0.,27.9978512\PG=CS [SG(C2H1N1),X(H2)]\NImag=1\\0. 52982986,0.,0.64072244,-0.06720866,0.,0.29684798,0.02436899,0.,-0.0161 0507,0.92209691,0.,-0.01877799,0.,0.,0.01254568,-0.06795517,0.,-0.0478 4175,-0.17112528,0.,0.09476152,-0.02207817,0.,-0.00746267,-0.95656938, 0.,0.23978838,0.98653490,0.,-0.01729171,0.,0.,0.00209415,0.,0.,0.00718 183,0.03643379,0.,-0.03695701,0.20349115,0.,0.00207542,-0.22892843,0., 0.06255523,-0.25209663,0.,0.13713212,0.00355532,0.,0.00749518,-0.00259 346,0.,-0.01773883,0.27572975,0.,-0.05514542,0.,0.,-0.00049486,0.,0.,0 .00080406,0.,0.,0.04934332,0.15188575,0.,-0.12898772,-0.00381226,0.,0. 00578122,0.00339256,0.,-0.03497022,-0.14309898,0.,0.14720739,-0.140012 02,-0.13402924,-0.02317786,0.00327408,0.00011635,-0.00410155,-0.002646 95,-0.00272817,0.00337116,-0.01229749,-0.02341836,-0.00418354,0.139694 04,-0.13266164,-0.27475366,-0.03453036,-0.00161670,0.00231651,0.004429 34,0.00273830,0.00360584,-0.00298453,0.00328549,0.00274645,0.00006085, 0.14415699,0.28162379,-0.02657786,-0.03698799,-0.04153075,-0.00622427, -0.01349817,-0.02738821,-0.00339492,-0.00680381,0.00364829,0.00810526, 0.01675465,0.00548467,0.02300446,0.03678001,0.05759469,-0.14001202,0.1 3402924,-0.02317786,0.00327408,-0.00011635,-0.00410155,-0.00264695,0.0 0272817,0.00337116,-0.01229749,0.02341836,-0.00418354,0.01198834,-0.01 590244,0.00508733,0.13969404,0.13266164,-0.27475366,0.03453036,0.00161 670,0.00231651,-0.00442934,-0.00273830,0.00360584,0.00298453,-0.003285 49,0.00274645,-0.00006085,0.01590244,-0.01553894,0.00375531,-0.1441569 9,0.28162379,-0.02657786,0.03698799,-0.04153075,-0.00622427,0.01349817 ,-0.02738821,-0.00339492,0.00680381,0.00364829,0.00810526,-0.01675465, 0.00548467,0.00508733,-0.00375531,0.00219131,0.02300446,-0.03678001,0. 05759469\\0.00007613,0.,-0.00003127,-0.00035528,0.,0.00005710,0.000331 58,0.,-0.00011066,0.00001492,0.,0.00002248,-0.00003368,0.00003140,0.00 003118,-0.00003368,-0.00003140,0.00003118\\\@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 26 21:49:46 2019.