Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350598/Gau-9786.inp" -scrdir="/scratch/webmo-13362/350598/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9787. 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 19-Mar-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --------------- 4-aminopyridine --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.2659 B2 1.2659 B3 1.34274 B4 1.34355 B5 1.34274 B6 1.10359 B7 1.37671 B8 1.01946 B9 1.01946 B10 1.10359 B11 1.1042 B12 1.1042 A1 117.43392 A2 123.94894 A3 118.93669 A4 123.94894 A5 120.37938 A6 121.60239 A7 114.63268 A8 114.63268 A9 120.68391 A10 119.90605 A11 116.14499 D1 0.02658 D2 0.0902 D3 -0.02658 D4 179.94639 D5 179.89056 D6 -155.64077 D7 -24.03672 D8 179.83842 D9 -179.951 D10 179.93364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2659 estimate D2E/DX2 ! ! R2 R(1,6) 1.3427 estimate D2E/DX2 ! ! R3 R(1,13) 1.1042 estimate D2E/DX2 ! ! R4 R(2,3) 1.2659 estimate D2E/DX2 ! ! R5 R(3,4) 1.3427 estimate D2E/DX2 ! ! R6 R(3,12) 1.1042 estimate D2E/DX2 ! ! R7 R(4,5) 1.3436 estimate D2E/DX2 ! ! R8 R(4,11) 1.1036 estimate D2E/DX2 ! ! R9 R(5,6) 1.3436 estimate D2E/DX2 ! ! R10 R(5,8) 1.3767 estimate D2E/DX2 ! ! R11 R(6,7) 1.1036 estimate D2E/DX2 ! ! R12 R(8,9) 1.0195 estimate D2E/DX2 ! ! R13 R(8,10) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 123.9489 estimate D2E/DX2 ! ! A2 A(2,1,13) 116.145 estimate D2E/DX2 ! ! A3 A(6,1,13) 119.9061 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.4339 estimate D2E/DX2 ! ! A5 A(2,3,4) 123.9489 estimate D2E/DX2 ! ! A6 A(2,3,12) 116.145 estimate D2E/DX2 ! ! A7 A(4,3,12) 119.9061 estimate D2E/DX2 ! ! A8 A(3,4,5) 118.9367 estimate D2E/DX2 ! ! A9 A(3,4,11) 120.3794 estimate D2E/DX2 ! ! A10 A(5,4,11) 120.6839 estimate D2E/DX2 ! ! A11 A(4,5,6) 116.7945 estimate D2E/DX2 ! ! A12 A(4,5,8) 121.6024 estimate D2E/DX2 ! ! A13 A(6,5,8) 121.6024 estimate D2E/DX2 ! ! A14 A(1,6,5) 118.9367 estimate D2E/DX2 ! ! A15 A(1,6,7) 120.3794 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.6839 estimate D2E/DX2 ! ! A17 A(5,8,9) 114.6327 estimate D2E/DX2 ! ! A18 A(5,8,10) 114.6327 estimate D2E/DX2 ! ! A19 A(9,8,10) 112.0187 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0266 estimate D2E/DX2 ! ! D2 D(13,1,2,3) 179.9336 estimate D2E/DX2 ! ! D3 D(2,1,6,5) -0.0902 estimate D2E/DX2 ! ! D4 D(2,1,6,7) 179.9464 estimate D2E/DX2 ! ! D5 D(13,1,6,5) 179.951 estimate D2E/DX2 ! ! D6 D(13,1,6,7) -0.0124 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0266 estimate D2E/DX2 ! ! D8 D(1,2,3,12) -179.9336 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 0.0902 estimate D2E/DX2 ! ! D10 D(2,3,4,11) -179.9464 estimate D2E/DX2 ! ! D11 D(12,3,4,5) -179.951 estimate D2E/DX2 ! ! D12 D(12,3,4,11) 0.0124 estimate D2E/DX2 ! ! D13 D(3,4,5,6) -0.1983 estimate D2E/DX2 ! ! D14 D(3,4,5,8) -179.8906 estimate D2E/DX2 ! ! D15 D(11,4,5,6) 179.8384 estimate D2E/DX2 ! ! D16 D(11,4,5,8) 0.1461 estimate D2E/DX2 ! ! D17 D(4,5,6,1) 0.1983 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -179.8384 estimate D2E/DX2 ! ! D19 D(8,5,6,1) 179.8906 estimate D2E/DX2 ! ! D20 D(8,5,6,7) -0.1461 estimate D2E/DX2 ! ! D21 D(4,5,8,9) 24.0367 estimate D2E/DX2 ! ! D22 D(4,5,8,10) 155.6408 estimate D2E/DX2 ! ! D23 D(6,5,8,9) -155.6408 estimate D2E/DX2 ! ! D24 D(6,5,8,10) -24.0367 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.265900 3 6 0 1.123540 0.000000 1.849132 4 6 0 2.302247 0.000517 1.206022 5 6 0 2.309740 0.002923 -0.137508 6 6 0 1.113847 0.000517 -0.749856 7 1 0 1.045138 -0.000406 -1.851306 8 7 0 3.486289 0.001329 -0.852384 9 1 0 4.287960 -0.379001 -0.350427 10 1 0 3.410131 -0.379001 -1.795166 11 1 0 3.248175 -0.000406 1.774471 12 1 0 1.098702 -0.001148 2.953055 13 1 0 -0.991223 -0.001148 -0.486561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.265900 0.000000 3 C 2.163708 1.265900 0.000000 4 C 2.599006 2.303025 1.342736 0.000000 5 C 2.313832 2.702677 2.313832 1.343554 0.000000 6 C 1.342736 2.303025 2.599006 2.288614 1.343554 7 H 2.125946 3.287748 3.701268 3.305690 2.129867 8 N 3.588980 4.079380 3.588980 2.374657 1.376706 9 H 4.318917 4.598125 3.872370 2.551397 2.025970 10 H 3.872370 4.598125 4.318917 3.221579 2.025970 11 H 3.701268 3.287748 2.125946 1.103592 2.129867 12 H 3.150823 2.013366 1.104204 2.121473 3.319369 13 H 1.104204 2.013366 3.150823 3.702943 3.319369 6 7 8 9 10 6 C 0.000000 7 H 1.103592 0.000000 8 N 2.374657 2.637626 0.000000 9 H 3.221579 3.593309 1.019455 0.000000 10 H 2.551397 2.395762 1.019455 1.690520 0.000000 11 H 3.305690 4.242598 2.637626 2.395762 3.593309 12 H 3.702943 4.804660 4.492433 4.607291 5.294439 13 H 2.121473 2.451386 4.492433 5.294439 4.607291 11 12 13 11 H 0.000000 12 H 2.451386 0.000000 13 H 4.804660 4.024767 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 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 0.015008 -1.158663 1.081854 2 7 0 0.015261 -1.816002 0.000000 3 6 0 0.015008 -1.158663 -1.081854 4 6 0 0.015008 0.182619 -1.144307 5 6 0 0.017142 0.886674 0.000000 6 6 0 0.015008 0.182619 1.144307 7 1 0 0.013887 0.695845 2.121299 8 7 0 0.015019 2.263378 0.000000 9 1 0 -0.365475 2.687700 -0.845260 10 1 0 -0.365475 2.687700 0.845260 11 1 0 0.013887 0.695845 -2.121299 12 1 0 0.014089 -1.753121 -2.012383 13 1 0 0.014089 -1.753121 2.012383 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4418977 2.7725837 1.9422398 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 283.3389524991 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 4.82D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 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") (A") (A') (A") (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') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (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'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -301.709207446 A.U. after 14 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.9988 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: 8 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 110 NOA= 18 NOB= 18 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4435450640D-01 E2= -0.1277262573D+00 alpha-beta T2 = 0.2279122728D+00 E2= -0.6865281598D+00 beta-beta T2 = 0.4435450640D-01 E2= -0.1277262573D+00 ANorm= 0.1147441190D+01 E2 = -0.9419806745D+00 EUMP2 = -0.30265118812006D+03 IDoAtm=1111111111111 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=4.99D-03 Max=9.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.40D-03 Max=2.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.09D-04 Max=1.12D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.12D-04 Max=6.28D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.09D-05 Max=2.16D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.20D-05 Max=2.27D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.92D-06 Max=1.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.34D-06 Max=2.90D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=4.03D-07 Max=4.97D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=9.69D-08 Max=1.17D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=3.60D-08 Max=6.31D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.99D-09 Max=1.29D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.28D-09 Max=4.43D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.66D-10 Max=1.60D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.60D-10 Max=2.48D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.14D-11 Max=3.07D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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") (A") (A') (A') (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') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (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 -- -15.57893 -15.53176 -11.28047 -11.25607 -11.25606 Alpha occ. eigenvalues -- -11.21556 -11.21555 -1.29863 -1.23342 -1.06754 Alpha occ. eigenvalues -- -1.04102 -0.87115 -0.84281 -0.72563 -0.72043 Alpha occ. eigenvalues -- -0.63639 -0.62840 -0.61232 -0.58507 -0.57597 Alpha occ. eigenvalues -- -0.50450 -0.49307 -0.39822 -0.35159 -0.33652 Alpha virt. eigenvalues -- 0.15494 0.16421 0.21906 0.25251 0.26036 Alpha virt. eigenvalues -- 0.31045 0.32336 0.34621 0.40024 0.41845 Alpha virt. eigenvalues -- 0.52344 0.52980 0.53755 0.53839 0.66481 Alpha virt. eigenvalues -- 0.69317 0.74047 0.76036 0.77022 0.80609 Alpha virt. eigenvalues -- 0.83111 0.83496 0.84167 0.86987 0.90325 Alpha virt. eigenvalues -- 0.94781 0.96711 0.98156 1.00637 1.04479 Alpha virt. eigenvalues -- 1.08336 1.08661 1.09692 1.12312 1.15494 Alpha virt. eigenvalues -- 1.15600 1.17323 1.18867 1.22501 1.26273 Alpha virt. eigenvalues -- 1.26860 1.33273 1.38291 1.44636 1.45133 Alpha virt. eigenvalues -- 1.50786 1.51866 1.55327 1.59112 1.70490 Alpha virt. eigenvalues -- 1.75280 1.78223 1.79115 1.81880 1.84254 Alpha virt. eigenvalues -- 1.97062 2.02601 2.15805 2.16355 2.24278 Alpha virt. eigenvalues -- 2.25297 2.29051 2.33742 2.45410 2.48301 Alpha virt. eigenvalues -- 2.48636 2.55487 2.61534 2.63278 2.66929 Alpha virt. eigenvalues -- 2.69547 2.74288 2.82700 2.82831 2.88454 Alpha virt. eigenvalues -- 2.95185 2.95892 3.07341 3.15256 3.18565 Alpha virt. eigenvalues -- 3.25308 3.32526 3.37510 3.56646 3.95427 Alpha virt. eigenvalues -- 4.26891 4.52268 4.55396 4.68125 4.71871 Alpha virt. eigenvalues -- 4.77806 5.10809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642248 0.518032 -0.092205 -0.034309 -0.037819 0.536404 2 N 0.518032 6.726386 0.518032 -0.062177 -0.037246 -0.062177 3 C -0.092205 0.518032 4.642248 0.536404 -0.037819 -0.034309 4 C -0.034309 -0.062177 0.536404 5.108942 0.572449 -0.047966 5 C -0.037819 -0.037246 -0.037819 0.572449 4.381272 0.572449 6 C 0.536404 -0.062177 -0.034309 -0.047966 0.572449 5.108942 7 H -0.020452 0.003727 -0.000123 0.004185 -0.035901 0.369314 8 N 0.002808 0.000225 0.002808 -0.070798 0.316407 -0.070798 9 H -0.000121 0.000022 0.000097 -0.003895 -0.031493 0.004109 10 H 0.000097 0.000022 -0.000121 0.004109 -0.031493 -0.003895 11 H -0.000123 0.003727 -0.020452 0.369314 -0.035901 0.004185 12 H 0.004550 -0.047563 0.410565 -0.061800 0.002370 -0.000454 13 H 0.410565 -0.047563 0.004550 -0.000454 0.002370 -0.061800 7 8 9 10 11 12 1 C -0.020452 0.002808 -0.000121 0.000097 -0.000123 0.004550 2 N 0.003727 0.000225 0.000022 0.000022 0.003727 -0.047563 3 C -0.000123 0.002808 0.000097 -0.000121 -0.020452 0.410565 4 C 0.004185 -0.070798 -0.003895 0.004109 0.369314 -0.061800 5 C -0.035901 0.316407 -0.031493 -0.031493 -0.035901 0.002370 6 C 0.369314 -0.070798 0.004109 -0.003895 0.004185 -0.000454 7 H 0.482477 -0.003747 -0.000042 0.003623 -0.000103 0.000021 8 N -0.003747 7.068872 0.332649 0.332649 -0.003747 -0.000082 9 H -0.000042 0.332649 0.351018 -0.021723 0.003623 -0.000005 10 H 0.003623 0.332649 -0.021723 0.351018 -0.000042 0.000003 11 H -0.000103 -0.003747 0.003623 -0.000042 0.482477 -0.000564 12 H 0.000021 -0.000082 -0.000005 0.000003 -0.000564 0.502533 13 H -0.000564 -0.000082 0.000003 -0.000005 0.000021 -0.000034 13 1 C 0.410565 2 N -0.047563 3 C 0.004550 4 C -0.000454 5 C 0.002370 6 C -0.061800 7 H -0.000564 8 N -0.000082 9 H 0.000003 10 H -0.000005 11 H 0.000021 12 H -0.000034 13 H 0.502533 Mulliken charges: 1 1 C 0.070325 2 N -0.513446 3 C 0.070325 4 C -0.314001 5 C 0.400357 6 C -0.314001 7 H 0.197585 8 N -0.907164 9 H 0.365760 10 H 0.365760 11 H 0.197585 12 H 0.190458 13 H 0.190458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260783 2 N -0.513446 3 C 0.260783 4 C -0.116416 5 C 0.400357 6 C -0.116416 8 N -0.175645 Electronic spatial extent (au): = 625.7262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2821 Y= 3.1301 Z= 0.0000 Tot= 3.3825 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7571 YY= -41.5961 ZZ= -34.3489 XY= -3.8517 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8564 YY= -1.6954 ZZ= 5.5518 XY= -3.8517 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2302 YYY= 33.6014 ZZZ= 0.0000 XYY= -11.1954 XXY= 0.5019 XXZ= 0.0000 XZZ= -1.0259 YZZ= 2.6987 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -44.8332 YYYY= -509.6335 ZZZZ= -245.2614 XXXY= 1.6420 XXXZ= 0.0000 YYYX= -27.4444 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.5191 XXZZ= -56.8963 YYZZ= -101.1547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.7452 N-N= 2.833389524991D+02 E-N=-1.271638994363D+03 KE= 3.020568305407D+02 Symmetry A' KE= 2.181047680567D+02 Symmetry A" KE= 8.395206248397D+01 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.060081254 0.001131498 -0.072393773 2 7 -0.086233931 -0.000414530 0.052396099 3 6 0.036571622 0.001131498 0.086678325 4 6 0.059380327 0.001526869 0.043166429 5 6 0.043122338 -0.007353648 -0.026201314 6 6 -0.010954038 0.001526869 -0.072590447 7 1 0.000288709 -0.000100406 0.009656615 8 7 0.017883372 -0.000497415 -0.010866012 9 1 -0.003746175 0.001765782 -0.003955348 10 1 0.001784583 0.001765782 0.005147219 11 1 -0.008437644 -0.000100406 -0.004705288 12 1 0.002863081 -0.000190947 -0.007030550 13 1 0.007559008 -0.000190947 0.000698045 ------------------------------------------------------------------- Cartesian Forces: Max 0.086678325 RMS 0.032845737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100460910 RMS 0.025950871 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02000 0.02569 0.02837 0.02841 0.02842 Eigenvalues --- 0.02919 0.03019 0.03068 0.03321 0.04625 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22837 0.23878 0.25000 Eigenvalues --- 0.33221 0.33221 0.33288 0.33288 0.44425 Eigenvalues --- 0.44425 0.49709 0.50183 0.53217 0.56456 Eigenvalues --- 0.56596 0.73828 0.76082 RFO step: Lambda=-5.32351656D-02 EMin= 1.99992161D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05268932 RMS(Int)= 0.00026424 Iteration 2 RMS(Cart)= 0.00019836 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004058 ClnCor: largest displacement from symmetrization is 3.62D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.39220 0.10046 0.00000 0.12441 0.12446 2.51666 R2 2.53740 0.05797 0.00000 0.09386 0.09386 2.63127 R3 2.08664 -0.00709 0.00000 -0.01840 -0.01840 2.06824 R4 2.39220 0.10046 0.00000 0.12441 0.12446 2.51666 R5 2.53740 0.05797 0.00000 0.09386 0.09386 2.63127 R6 2.08664 -0.00709 0.00000 -0.01840 -0.01840 2.06824 R7 2.53895 0.07003 0.00000 0.10900 0.10895 2.64790 R8 2.08549 -0.00966 0.00000 -0.02501 -0.02501 2.06048 R9 2.53895 0.07003 0.00000 0.10900 0.10895 2.64790 R10 2.60160 0.01863 0.00000 0.03385 0.03385 2.63544 R11 2.08549 -0.00966 0.00000 -0.02501 -0.02501 2.06048 R12 1.92649 -0.00555 0.00000 -0.01116 -0.01116 1.91533 R13 1.92649 -0.00555 0.00000 -0.01116 -0.01116 1.91533 A1 2.16332 -0.00509 0.00000 -0.00990 -0.00984 2.15347 A2 2.02711 0.00537 0.00000 0.01818 0.01815 2.04527 A3 2.09276 -0.00028 0.00000 -0.00828 -0.00831 2.08445 A4 2.04961 -0.00566 0.00000 0.00629 0.00643 2.05604 A5 2.16332 -0.00509 0.00000 -0.00990 -0.00984 2.15347 A6 2.02711 0.00537 0.00000 0.01818 0.01815 2.04527 A7 2.09276 -0.00028 0.00000 -0.00828 -0.00831 2.08445 A8 2.07584 0.00393 0.00000 0.00327 0.00323 2.07906 A9 2.10102 -0.00229 0.00000 -0.00317 -0.00315 2.09787 A10 2.10633 -0.00164 0.00000 -0.00010 -0.00008 2.10625 A11 2.03845 0.00799 0.00000 0.00698 0.00681 2.04525 A12 2.12236 -0.00399 0.00000 -0.00343 -0.00347 2.11889 A13 2.12236 -0.00399 0.00000 -0.00343 -0.00347 2.11889 A14 2.07584 0.00393 0.00000 0.00327 0.00323 2.07906 A15 2.10102 -0.00229 0.00000 -0.00317 -0.00315 2.09787 A16 2.10633 -0.00164 0.00000 -0.00010 -0.00008 2.10625 A17 2.00072 0.00131 0.00000 0.00632 0.00630 2.00702 A18 2.00072 0.00131 0.00000 0.00632 0.00630 2.00702 A19 1.95510 -0.00170 0.00000 -0.00773 -0.00775 1.94735 D1 -0.00046 0.00029 0.00000 0.00335 0.00336 0.00290 D2 3.14043 0.00018 0.00000 0.00210 0.00209 -3.14066 D3 -0.00157 0.00007 0.00000 0.00101 0.00101 -0.00056 D4 3.14066 0.00024 0.00000 0.00300 0.00301 -3.13952 D5 3.14074 0.00018 0.00000 0.00230 0.00229 -3.14015 D6 -0.00022 0.00035 0.00000 0.00429 0.00429 0.00407 D7 0.00046 -0.00029 0.00000 -0.00335 -0.00336 -0.00290 D8 -3.14043 -0.00018 0.00000 -0.00210 -0.00209 3.14066 D9 0.00157 -0.00007 0.00000 -0.00101 -0.00101 0.00056 D10 -3.14066 -0.00024 0.00000 -0.00300 -0.00301 3.13952 D11 -3.14074 -0.00018 0.00000 -0.00230 -0.00229 3.14015 D12 0.00022 -0.00035 0.00000 -0.00429 -0.00429 -0.00407 D13 -0.00346 0.00039 0.00000 0.00523 0.00525 0.00179 D14 -3.13968 -0.00150 0.00000 -0.01890 -0.01892 3.12458 D15 3.13877 0.00056 0.00000 0.00723 0.00726 -3.13716 D16 0.00255 -0.00134 0.00000 -0.01689 -0.01692 -0.01437 D17 0.00346 -0.00039 0.00000 -0.00523 -0.00525 -0.00179 D18 -3.13877 -0.00056 0.00000 -0.00723 -0.00726 3.13716 D19 3.13968 0.00150 0.00000 0.01890 0.01892 -3.12458 D20 -0.00255 0.00134 0.00000 0.01689 0.01692 0.01437 D21 0.41952 0.00095 0.00000 0.01201 0.01196 0.43148 D22 2.71644 0.00107 0.00000 0.01330 0.01326 2.72971 D23 -2.71644 -0.00107 0.00000 -0.01330 -0.01326 -2.72971 D24 -0.41952 -0.00095 0.00000 -0.01201 -0.01196 -0.43148 Item Value Threshold Converged? Maximum Force 0.100461 0.000450 NO RMS Force 0.025951 0.000300 NO Maximum Displacement 0.137777 0.001800 NO RMS Displacement 0.052646 0.001200 NO Predicted change in Energy=-2.872070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068085 0.003346 -0.027088 2 7 0 -0.063796 0.006194 1.304663 3 6 0 1.116214 0.003346 1.922040 4 6 0 2.334051 -0.005781 1.247072 5 6 0 2.337082 -0.011714 -0.154121 6 6 0 1.092067 -0.005781 -0.796996 7 1 0 1.027980 -0.005768 -1.885469 8 7 0 3.528901 -0.000665 -0.878275 9 1 0 4.332649 -0.373255 -0.385886 10 1 0 3.462191 -0.373255 -1.818493 11 1 0 3.270591 -0.005768 1.805439 12 1 0 1.107948 0.006638 3.016470 13 1 0 -1.043246 0.006638 -0.523984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.331761 0.000000 3 C 2.280716 1.331761 0.000000 4 C 2.719159 2.398569 1.392406 0.000000 5 C 2.408566 2.809375 2.408566 1.401209 0.000000 6 C 1.392406 2.398569 2.719159 2.391807 1.401209 7 H 2.157550 3.371804 3.808543 3.393912 2.170564 8 N 3.696328 4.203896 3.696328 2.438195 1.394616 9 H 4.431368 4.725534 3.976658 2.606910 2.041254 10 H 3.976658 4.725534 4.431368 3.287160 2.041254 11 H 3.808543 3.371804 2.157550 1.090358 2.170564 12 H 3.262868 2.074432 1.094466 2.152731 3.400552 13 H 1.094466 2.074432 3.262868 3.813519 3.400552 6 7 8 9 10 6 C 0.000000 7 H 1.090358 0.000000 8 N 2.438195 2.696121 0.000000 9 H 3.287160 3.647552 1.013549 0.000000 10 H 2.606910 2.462705 1.013549 1.676323 0.000000 11 H 3.393912 4.318808 2.696121 2.462705 3.647552 12 H 3.813519 4.902607 4.585859 4.703088 5.391071 13 H 2.152731 2.478664 4.585859 5.391071 4.703088 11 12 13 11 H 0.000000 12 H 2.478664 0.000000 13 H 4.902607 4.142758 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 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 0.011615 -1.195465 1.140358 2 7 0 0.009951 -1.883337 0.000000 3 6 0 0.011615 -1.195465 -1.140358 4 6 0 0.011615 0.195833 -1.195903 5 6 0 0.010473 0.926038 0.000000 6 6 0 0.011615 0.195833 1.195903 7 1 0 0.014977 0.706260 2.159404 8 7 0 0.030670 2.320508 0.000000 9 1 0 -0.339083 2.754155 -0.838162 10 1 0 -0.339083 2.754155 0.838162 11 1 0 0.014977 0.706260 -2.159404 12 1 0 0.011133 -1.770838 -2.071379 13 1 0 0.011133 -1.770838 2.071379 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9289168 2.6140927 1.8173568 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.2145335868 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.57D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350598/Gau-9787.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002495 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -301.726582427 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0024 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: 8 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 110 NOA= 18 NOB= 18 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4619820071D-01 E2= -0.1282092995D+00 alpha-beta T2 = 0.2389386507D+00 E2= -0.6948577068D+00 beta-beta T2 = 0.4619820071D-01 E2= -0.1282092995D+00 ANorm= 0.1153834933D+01 E2 = -0.9512763058D+00 EUMP2 = -0.30267785873312D+03 IDoAtm=1111111111111 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=5.41D-03 Max=1.02D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.56D-03 Max=2.90D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.12D-04 Max=1.53D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.63D-04 Max=7.38D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.01D-04 Max=2.61D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.77D-05 Max=2.94D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.79D-06 Max=1.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.87D-06 Max=3.63D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.87D-07 Max=7.55D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.94D-07 Max=2.16D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.21D-08 Max=7.78D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.35D-08 Max=1.60D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.91D-09 Max=8.40D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.25D-09 Max=3.05D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.58D-10 Max=4.81D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=5.81D-11 Max=6.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.003670793 0.000505656 -0.011848407 2 7 -0.018659327 0.000025527 0.011337486 3 6 0.012207196 0.000505656 0.002200874 4 6 0.002930439 0.001144999 0.001818500 5 6 0.001642941 -0.005386096 -0.000998258 6 6 -0.000263869 0.001144999 -0.003438719 7 1 0.000453041 -0.000158930 0.001499373 8 7 -0.000791994 0.002915790 0.000481219 9 1 -0.000470613 -0.000156356 0.000224927 10 1 -0.000416456 -0.000156356 0.000314060 11 1 -0.001122031 -0.000158930 -0.001092893 12 1 -0.001704034 -0.000112979 -0.003728277 13 1 0.002523914 -0.000112979 0.003230115 ------------------------------------------------------------------- Cartesian Forces: Max 0.018659327 RMS 0.004784057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010358101 RMS 0.002666562 Search for a local minimum. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.67D-02 DEPred=-2.87D-02 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4392D-01 Trust test= 9.29D-01 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02000 0.02572 0.02837 0.02841 0.02842 Eigenvalues --- 0.02918 0.03023 0.03073 0.03322 0.04566 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16077 0.22000 0.22862 0.23902 0.24995 Eigenvalues --- 0.33022 0.33221 0.33288 0.33310 0.44425 Eigenvalues --- 0.44435 0.49821 0.50695 0.54493 0.56455 Eigenvalues --- 0.59425 0.70743 0.76184 RFO step: Lambda=-1.17498225D-03 EMin= 1.99992161D-02 Quartic linear search produced a step of 0.06773. Iteration 1 RMS(Cart)= 0.01283857 RMS(Int)= 0.00018862 Iteration 2 RMS(Cart)= 0.00020952 RMS(Int)= 0.00009841 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009841 ClnCor: largest displacement from symmetrization is 3.39D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51666 0.01036 0.00843 0.00945 0.01788 2.53454 R2 2.63127 0.00120 0.00636 -0.00167 0.00469 2.63596 R3 2.06824 -0.00372 -0.00125 -0.01120 -0.01245 2.05579 R4 2.51666 0.01036 0.00843 0.00945 0.01788 2.53454 R5 2.63127 0.00120 0.00636 -0.00167 0.00469 2.63596 R6 2.06824 -0.00372 -0.00125 -0.01120 -0.01245 2.05579 R7 2.64790 0.00016 0.00738 -0.00531 0.00208 2.64998 R8 2.06048 -0.00152 -0.00169 -0.00392 -0.00562 2.05486 R9 2.64790 0.00016 0.00738 -0.00531 0.00208 2.64998 R10 2.63544 -0.00194 0.00229 -0.00557 -0.00328 2.63217 R11 2.06048 -0.00152 -0.00169 -0.00392 -0.00562 2.05486 R12 1.91533 -0.00021 -0.00076 -0.00004 -0.00080 1.91453 R13 1.91533 -0.00021 -0.00076 -0.00004 -0.00080 1.91453 A1 2.15347 0.00367 -0.00067 0.01955 0.01893 2.17241 A2 2.04527 -0.00363 0.00123 -0.02198 -0.02077 2.02449 A3 2.08445 -0.00004 -0.00056 0.00243 0.00184 2.08628 A4 2.05604 -0.00907 0.00044 -0.03338 -0.03288 2.02316 A5 2.15347 0.00367 -0.00067 0.01955 0.01893 2.17241 A6 2.04527 -0.00363 0.00123 -0.02198 -0.02077 2.02449 A7 2.08445 -0.00004 -0.00056 0.00243 0.00184 2.08628 A8 2.07906 0.00042 0.00022 -0.00173 -0.00145 2.07761 A9 2.09787 0.00017 -0.00021 0.00339 0.00314 2.10101 A10 2.10625 -0.00058 -0.00001 -0.00167 -0.00170 2.10455 A11 2.04525 0.00089 0.00046 -0.00231 -0.00218 2.04307 A12 2.11889 -0.00046 -0.00024 0.00073 0.00006 2.11894 A13 2.11889 -0.00046 -0.00024 0.00073 0.00006 2.11894 A14 2.07906 0.00042 0.00022 -0.00173 -0.00145 2.07761 A15 2.09787 0.00017 -0.00021 0.00339 0.00314 2.10101 A16 2.10625 -0.00058 -0.00001 -0.00167 -0.00170 2.10455 A17 2.00702 -0.00061 0.00043 -0.00633 -0.00594 2.00108 A18 2.00702 -0.00061 0.00043 -0.00633 -0.00594 2.00108 A19 1.94735 0.00045 -0.00052 0.00005 -0.00054 1.94681 D1 0.00290 0.00011 0.00023 0.00397 0.00418 0.00708 D2 -3.14066 0.00008 0.00014 0.00331 0.00342 -3.13724 D3 -0.00056 0.00006 0.00007 0.00386 0.00390 0.00333 D4 -3.13952 0.00013 0.00020 0.00607 0.00625 -3.13327 D5 -3.14015 0.00010 0.00016 0.00457 0.00471 -3.13544 D6 0.00407 0.00017 0.00029 0.00678 0.00706 0.01114 D7 -0.00290 -0.00011 -0.00023 -0.00397 -0.00418 -0.00708 D8 3.14066 -0.00008 -0.00014 -0.00331 -0.00342 3.13724 D9 0.00056 -0.00006 -0.00007 -0.00386 -0.00390 -0.00333 D10 3.13952 -0.00013 -0.00020 -0.00607 -0.00625 3.13327 D11 3.14015 -0.00010 -0.00016 -0.00457 -0.00471 3.13544 D12 -0.00407 -0.00017 -0.00029 -0.00678 -0.00706 -0.01114 D13 0.00179 0.00025 0.00036 0.01143 0.01178 0.01357 D14 3.12458 -0.00097 -0.00128 -0.03890 -0.04017 3.08441 D15 -3.13716 0.00032 0.00049 0.01364 0.01414 -3.12302 D16 -0.01437 -0.00090 -0.00115 -0.03669 -0.03781 -0.05218 D17 -0.00179 -0.00025 -0.00036 -0.01143 -0.01178 -0.01357 D18 3.13716 -0.00032 -0.00049 -0.01364 -0.01414 3.12302 D19 -3.12458 0.00097 0.00128 0.03890 0.04017 -3.08441 D20 0.01437 0.00090 0.00115 0.03669 0.03781 0.05218 D21 0.43148 0.00092 0.00081 0.03279 0.03360 0.46508 D22 2.72971 0.00034 0.00090 0.01970 0.02064 2.75034 D23 -2.72971 -0.00034 -0.00090 -0.01970 -0.02064 -2.75034 D24 -0.43148 -0.00092 -0.00081 -0.03279 -0.03360 -0.46508 Item Value Threshold Converged? Maximum Force 0.010358 0.000450 NO RMS Force 0.002667 0.000300 NO Maximum Displacement 0.048469 0.001800 NO RMS Displacement 0.012836 0.001200 NO Predicted change in Energy=-6.410777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066151 0.005780 -0.024232 2 7 0 -0.083857 0.013156 1.316851 3 6 0 1.114569 0.005780 1.919008 4 6 0 2.336134 -0.016805 1.245969 5 6 0 2.340473 -0.037363 -0.156181 6 6 0 1.094006 -0.016805 -0.798337 7 1 0 1.030917 -0.013733 -1.883887 8 7 0 3.530226 0.007605 -0.879081 9 1 0 4.336716 -0.360861 -0.388945 10 1 0 3.466780 -0.360861 -1.820693 11 1 0 3.270540 -0.013733 1.802103 12 1 0 1.101702 0.016008 3.006762 13 1 0 -1.037508 0.016008 -0.513967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.341220 0.000000 3 C 2.273825 1.341220 0.000000 4 C 2.717516 2.421214 1.394888 0.000000 5 C 2.410625 2.837208 2.410625 1.402307 0.000000 6 C 1.394888 2.421214 2.717516 2.392084 1.402307 7 H 2.159226 3.389420 3.803865 3.391106 2.168055 8 N 3.696580 4.228918 3.696580 2.437681 1.392882 9 H 4.433135 4.753009 3.980365 2.606462 2.035637 10 H 3.980365 4.753009 4.433135 3.286510 2.035637 11 H 3.803865 3.389420 2.159226 1.087386 2.168055 12 H 3.248216 2.064305 1.087878 2.150650 3.397295 13 H 1.087878 2.064305 3.248216 3.805248 3.397295 6 7 8 9 10 6 C 0.000000 7 H 1.087386 0.000000 8 N 2.437681 2.693815 0.000000 9 H 3.286510 3.644676 1.013127 0.000000 10 H 2.606462 2.461284 1.013127 1.675319 0.000000 11 H 3.391106 4.313054 2.693815 2.461284 3.644676 12 H 3.805248 4.891252 4.582311 4.705122 5.388873 13 H 2.150650 2.481118 4.582311 5.388873 4.705122 11 12 13 11 H 0.000000 12 H 2.481118 0.000000 13 H 4.891252 4.119679 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 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 0.005002 -1.193702 1.136913 2 7 0 0.000845 -1.905238 0.000000 3 6 0 0.005002 -1.193702 -1.136913 4 6 0 0.005002 0.199932 -1.196042 5 6 0 -0.003693 0.931966 0.000000 6 6 0 0.005002 0.199932 1.196042 7 1 0 0.016335 0.709589 2.156527 8 7 0 0.063831 2.323210 0.000000 9 1 0 -0.297542 2.763850 -0.837659 10 1 0 -0.297542 2.763850 0.837659 11 1 0 0.016335 0.709589 -2.156527 12 1 0 0.005896 -1.769623 -2.059839 13 1 0 0.005896 -1.769623 2.059839 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9506293 2.5939944 1.8095310 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7493237855 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.83D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350598/Gau-9787.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004222 Ang= 0.48 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -301.726590401 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0025 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: 8 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 110 NOA= 18 NOB= 18 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4631521873D-01 E2= -0.1282586442D+00 alpha-beta T2 = 0.2396082989D+00 E2= -0.6954611537D+00 beta-beta T2 = 0.4631521873D-01 E2= -0.1282586442D+00 ANorm= 0.1154226467D+01 E2 = -0.9519784420D+00 EUMP2 = -0.30267856884290D+03 IDoAtm=1111111111111 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=5.46D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.58D-03 Max=2.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.36D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.72D-04 Max=7.45D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.04D-04 Max=2.66D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.86D-05 Max=3.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.18D-06 Max=1.52D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.97D-06 Max=3.73D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.33D-07 Max=8.08D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.12D-07 Max=2.02D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.48D-08 Max=7.74D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.44D-08 Max=1.48D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=4.94D-09 Max=6.82D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.17D-09 Max=2.70D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.69D-10 Max=5.84D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=7.18D-11 Max=9.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.003055229 -0.000452933 -0.005561526 2 7 -0.003464478 0.000386155 0.002105031 3 6 0.006343714 -0.000452933 -0.000149311 4 6 -0.002720487 0.000566263 -0.000404154 5 6 -0.001056400 -0.000366540 0.000641873 6 6 -0.000894693 0.000566263 0.002600753 7 1 -0.000349565 -0.000246027 -0.000313498 8 7 -0.000526918 0.001011477 0.000320157 9 1 0.000450301 -0.000410791 0.000100737 10 1 0.000118057 -0.000410791 -0.000446074 11 1 0.000117189 -0.000246027 0.000454690 12 1 -0.000210528 0.000027942 0.000861284 13 1 -0.000861422 0.000027942 -0.000209963 ------------------------------------------------------------------- Cartesian Forces: Max 0.006343714 RMS 0.001748685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003555575 RMS 0.000936844 Search for a local minimum. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -7.10D-04 DEPred=-6.41D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5541D-01 Trust test= 1.11D+00 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02000 0.02487 0.02824 0.02841 0.02862 Eigenvalues --- 0.02919 0.03022 0.03069 0.03323 0.04643 Eigenvalues --- 0.15799 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16235 0.22000 0.23259 0.24102 0.24931 Eigenvalues --- 0.33221 0.33288 0.33294 0.34066 0.44425 Eigenvalues --- 0.44522 0.49916 0.50666 0.53749 0.56455 Eigenvalues --- 0.58838 0.63976 0.76105 RFO step: Lambda=-9.64613699D-05 EMin= 1.99992161D-02 Quartic linear search produced a step of 0.06577. Iteration 1 RMS(Cart)= 0.00220507 RMS(Int)= 0.00000963 Iteration 2 RMS(Cart)= 0.00000520 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 ClnCor: largest displacement from symmetrization is 7.73D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53454 0.00356 0.00118 0.00574 0.00692 2.54146 R2 2.63596 -0.00288 0.00031 -0.00501 -0.00471 2.63125 R3 2.05579 0.00086 -0.00082 0.00265 0.00183 2.05762 R4 2.53454 0.00356 0.00118 0.00574 0.00692 2.54146 R5 2.63596 -0.00288 0.00031 -0.00501 -0.00471 2.63125 R6 2.05579 0.00086 -0.00082 0.00265 0.00183 2.05762 R7 2.64998 -0.00068 0.00014 -0.00129 -0.00116 2.64882 R8 2.05486 0.00033 -0.00037 0.00094 0.00057 2.05543 R9 2.64998 -0.00068 0.00014 -0.00129 -0.00116 2.64882 R10 2.63217 0.00005 -0.00022 0.00024 0.00003 2.63219 R11 2.05486 0.00033 -0.00037 0.00094 0.00057 2.05543 R12 1.91453 0.00056 -0.00005 0.00129 0.00123 1.91577 R13 1.91453 0.00056 -0.00005 0.00129 0.00123 1.91577 A1 2.17241 -0.00045 0.00125 -0.00114 0.00010 2.17251 A2 2.02449 0.00002 -0.00137 -0.00077 -0.00214 2.02236 A3 2.08628 0.00043 0.00012 0.00192 0.00204 2.08832 A4 2.02316 -0.00089 -0.00216 -0.00100 -0.00316 2.02000 A5 2.17241 -0.00045 0.00125 -0.00114 0.00010 2.17251 A6 2.02449 0.00002 -0.00137 -0.00077 -0.00214 2.02236 A7 2.08628 0.00043 0.00012 0.00192 0.00204 2.08832 A8 2.07761 0.00050 -0.00010 0.00112 0.00103 2.07864 A9 2.10101 -0.00059 0.00021 -0.00278 -0.00258 2.09843 A10 2.10455 0.00008 -0.00011 0.00168 0.00156 2.10611 A11 2.04307 0.00077 -0.00014 0.00105 0.00088 2.04395 A12 2.11894 -0.00039 0.00000 -0.00056 -0.00059 2.11836 A13 2.11894 -0.00039 0.00000 -0.00056 -0.00059 2.11836 A14 2.07761 0.00050 -0.00010 0.00112 0.00103 2.07864 A15 2.10101 -0.00059 0.00021 -0.00278 -0.00258 2.09843 A16 2.10455 0.00008 -0.00011 0.00168 0.00156 2.10611 A17 2.00108 0.00003 -0.00039 -0.00087 -0.00127 1.99981 A18 2.00108 0.00003 -0.00039 -0.00087 -0.00127 1.99981 A19 1.94681 -0.00023 -0.00004 -0.00316 -0.00320 1.94361 D1 0.00708 -0.00014 0.00028 -0.00446 -0.00418 0.00290 D2 -3.13724 -0.00008 0.00022 -0.00232 -0.00209 -3.13933 D3 0.00333 0.00009 0.00026 0.00319 0.00345 0.00678 D4 -3.13327 -0.00007 0.00041 -0.00259 -0.00217 -3.13544 D5 -3.13544 0.00003 0.00031 0.00098 0.00129 -3.13416 D6 0.01114 -0.00013 0.00046 -0.00480 -0.00433 0.00680 D7 -0.00708 0.00014 -0.00028 0.00446 0.00418 -0.00290 D8 3.13724 0.00008 -0.00022 0.00232 0.00209 3.13933 D9 -0.00333 -0.00009 -0.00026 -0.00319 -0.00345 -0.00678 D10 3.13327 0.00007 -0.00041 0.00259 0.00217 3.13544 D11 3.13544 -0.00003 -0.00031 -0.00098 -0.00129 3.13416 D12 -0.01114 0.00013 -0.00046 0.00480 0.00433 -0.00680 D13 0.01357 0.00004 0.00078 0.00159 0.00237 0.01594 D14 3.08441 0.00002 -0.00264 0.00058 -0.00206 3.08235 D15 -3.12302 -0.00011 0.00093 -0.00419 -0.00327 -3.12629 D16 -0.05218 -0.00014 -0.00249 -0.00520 -0.00769 -0.05987 D17 -0.01357 -0.00004 -0.00078 -0.00159 -0.00237 -0.01594 D18 3.12302 0.00011 -0.00093 0.00419 0.00327 3.12629 D19 -3.08441 -0.00002 0.00264 -0.00058 0.00206 -3.08235 D20 0.05218 0.00014 0.00249 0.00520 0.00769 0.05987 D21 0.46508 0.00013 0.00221 0.00373 0.00593 0.47101 D22 2.75034 -0.00015 0.00136 -0.00273 -0.00137 2.74897 D23 -2.75034 0.00015 -0.00136 0.00273 0.00137 -2.74897 D24 -0.46508 -0.00013 -0.00221 -0.00373 -0.00593 -0.47101 Item Value Threshold Converged? Maximum Force 0.003556 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.005748 0.001800 NO RMS Displacement 0.002205 0.001200 NO Predicted change in Energy=-5.099404D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065169 0.005789 -0.027138 2 7 0 -0.085027 0.015294 1.317562 3 6 0 1.117601 0.005789 1.919475 4 6 0 2.335996 -0.016025 1.245821 5 6 0 2.339686 -0.037681 -0.155703 6 6 0 1.094073 -0.016025 -0.798146 7 1 0 1.029699 -0.016775 -1.883925 8 7 0 3.529361 0.010438 -0.878555 9 1 0 4.335704 -0.360601 -0.388768 10 1 0 3.466157 -0.360601 -1.819876 11 1 0 3.270013 -0.016775 1.803202 12 1 0 1.104118 0.015675 3.008192 13 1 0 -1.037664 0.015675 -0.516770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.344880 0.000000 3 C 2.277772 1.344880 0.000000 4 C 2.717810 2.422288 1.392398 0.000000 5 C 2.408681 2.837701 2.408681 1.401696 0.000000 6 C 1.392398 2.422288 2.717810 2.391688 1.401696 7 H 2.155668 3.390157 3.804483 3.391419 2.168699 8 N 3.693993 4.229274 3.693993 2.436759 1.392895 9 H 4.430881 4.753496 3.977237 2.605656 2.035359 10 H 3.977237 4.753496 4.430881 3.285497 2.035359 11 H 3.804483 3.390157 2.155668 1.087687 2.168699 12 H 3.252777 2.066953 1.088845 2.150461 3.397014 13 H 1.088845 2.066953 3.252777 3.806483 3.397014 6 7 8 9 10 6 C 0.000000 7 H 1.087687 0.000000 8 N 2.436759 2.694405 0.000000 9 H 3.285497 3.644637 1.013780 0.000000 10 H 2.605656 2.461432 1.013780 1.674569 0.000000 11 H 3.391419 4.314384 2.694405 2.461432 3.644637 12 H 3.806483 4.892791 4.581335 4.703623 5.388047 13 H 2.150461 2.478741 4.581335 5.388047 4.703623 11 12 13 11 H 0.000000 12 H 2.478741 0.000000 13 H 4.892791 4.124632 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 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 0.004952 -1.191423 1.138886 2 7 0 0.003242 -1.906712 0.000000 3 6 0 0.004952 -1.191423 -1.138886 4 6 0 0.004952 0.199809 -1.195844 5 6 0 -0.005240 0.930976 0.000000 6 6 0 0.004952 0.199809 1.195844 7 1 0 0.012181 0.708552 2.157192 8 7 0 0.064700 2.322115 0.000000 9 1 0 -0.299476 2.762660 -0.837284 10 1 0 -0.299476 2.762660 0.837284 11 1 0 0.012181 0.708552 -2.157192 12 1 0 0.005793 -1.768364 -2.062316 13 1 0 0.005793 -1.768364 2.062316 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9418529 2.5962277 1.8098552 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7108188345 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.81D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350598/Gau-9787.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000195 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -301.726326230 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0026 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: 8 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 110 NOA= 18 NOB= 18 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4634993164D-01 E2= -0.1282968685D+00 alpha-beta T2 = 0.2398057855D+00 E2= -0.6957108865D+00 beta-beta T2 = 0.4634993164D-01 E2= -0.1282968685D+00 ANorm= 0.1154342085D+01 E2 = -0.9523046235D+00 EUMP2 = -0.30267863085314D+03 IDoAtm=1111111111111 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=5.47D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.58D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.40D-04 Max=1.64D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.75D-04 Max=7.54D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-04 Max=2.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.88D-05 Max=3.19D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-06 Max=1.51D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-06 Max=3.74D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.36D-07 Max=7.99D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.13D-07 Max=2.02D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.54D-08 Max=7.73D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.47D-08 Max=1.53D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.01D-09 Max=7.04D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.20D-09 Max=2.77D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.75D-10 Max=5.94D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=7.36D-11 Max=1.00D-09 NDo= 1 LinEq1: Iter= 16 NonCon= 0 RMS=1.67D-11 Max=2.17D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 16 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000831152 -0.000187120 -0.001202630 2 7 -0.000561785 0.000077006 0.000341343 3 6 0.001450318 -0.000187120 -0.000183601 4 6 -0.001045352 0.000232882 -0.000356902 5 6 -0.000524424 0.000006061 0.000318642 6 6 -0.000164854 0.000232882 0.001092229 7 1 -0.000033185 -0.000132779 -0.000145481 8 7 0.000154351 0.000288127 -0.000093784 9 1 0.000088283 -0.000137526 -0.000020688 10 1 0.000059036 -0.000137526 -0.000068823 11 1 0.000113831 -0.000132779 0.000096480 12 1 -0.000175164 0.000038946 0.000125631 13 1 -0.000192206 0.000038946 0.000097584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450318 RMS 0.000454418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000803797 RMS 0.000219995 Search for a local minimum. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.20D-05 DEPred=-5.10D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1434D-02 Trust test= 1.22D+00 RLast= 2.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02000 0.02503 0.02756 0.02841 0.02847 Eigenvalues --- 0.02919 0.03020 0.03068 0.03301 0.04581 Eigenvalues --- 0.15135 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16296 0.21999 0.23312 0.24256 0.24922 Eigenvalues --- 0.33221 0.33288 0.33293 0.34088 0.44321 Eigenvalues --- 0.44425 0.47604 0.50673 0.51632 0.55767 Eigenvalues --- 0.56455 0.63644 0.76099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.73645798D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27895 -0.27895 Iteration 1 RMS(Cart)= 0.00101016 RMS(Int)= 0.00000273 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 ClnCor: largest displacement from symmetrization is 1.96D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54146 0.00045 0.00193 -0.00037 0.00156 2.54301 R2 2.63125 -0.00080 -0.00131 -0.00047 -0.00178 2.62947 R3 2.05762 0.00013 0.00051 -0.00017 0.00034 2.05796 R4 2.54146 0.00045 0.00193 -0.00037 0.00156 2.54301 R5 2.63125 -0.00080 -0.00131 -0.00047 -0.00178 2.62947 R6 2.05762 0.00013 0.00051 -0.00017 0.00034 2.05796 R7 2.64882 -0.00043 -0.00032 -0.00060 -0.00092 2.64790 R8 2.05543 0.00015 0.00016 0.00029 0.00045 2.05588 R9 2.64882 -0.00043 -0.00032 -0.00060 -0.00092 2.64790 R10 2.63219 0.00035 0.00001 0.00089 0.00090 2.63309 R11 2.05543 0.00015 0.00016 0.00029 0.00045 2.05588 R12 1.91577 0.00011 0.00034 -0.00001 0.00034 1.91610 R13 1.91577 0.00011 0.00034 -0.00001 0.00034 1.91610 A1 2.17251 -0.00010 0.00003 -0.00009 -0.00007 2.17244 A2 2.02236 -0.00013 -0.00060 -0.00101 -0.00161 2.02075 A3 2.08832 0.00023 0.00057 0.00111 0.00167 2.08999 A4 2.02000 -0.00023 -0.00088 -0.00023 -0.00111 2.01888 A5 2.17251 -0.00010 0.00003 -0.00009 -0.00007 2.17244 A6 2.02236 -0.00013 -0.00060 -0.00101 -0.00161 2.02075 A7 2.08832 0.00023 0.00057 0.00111 0.00167 2.08999 A8 2.07864 0.00021 0.00029 0.00059 0.00088 2.07952 A9 2.09843 -0.00013 -0.00072 0.00004 -0.00068 2.09775 A10 2.10611 -0.00008 0.00044 -0.00064 -0.00021 2.10591 A11 2.04395 0.00000 0.00025 -0.00077 -0.00052 2.04343 A12 2.11836 0.00000 -0.00016 0.00044 0.00028 2.11864 A13 2.11836 0.00000 -0.00016 0.00044 0.00028 2.11864 A14 2.07864 0.00021 0.00029 0.00059 0.00088 2.07952 A15 2.09843 -0.00013 -0.00072 0.00004 -0.00068 2.09775 A16 2.10611 -0.00008 0.00044 -0.00064 -0.00021 2.10591 A17 1.99981 0.00001 -0.00035 -0.00032 -0.00068 1.99913 A18 1.99981 0.00001 -0.00035 -0.00032 -0.00068 1.99913 A19 1.94361 -0.00010 -0.00089 -0.00097 -0.00187 1.94174 D1 0.00290 -0.00004 -0.00117 -0.00057 -0.00174 0.00116 D2 -3.13933 -0.00002 -0.00058 -0.00001 -0.00059 -3.13992 D3 0.00678 0.00003 0.00096 0.00049 0.00145 0.00823 D4 -3.13544 -0.00005 -0.00061 -0.00186 -0.00246 -3.13791 D5 -3.13416 0.00000 0.00036 -0.00009 0.00026 -3.13389 D6 0.00680 -0.00008 -0.00121 -0.00244 -0.00365 0.00315 D7 -0.00290 0.00004 0.00117 0.00057 0.00174 -0.00116 D8 3.13933 0.00002 0.00058 0.00001 0.00059 3.13992 D9 -0.00678 -0.00003 -0.00096 -0.00049 -0.00145 -0.00823 D10 3.13544 0.00005 0.00061 0.00186 0.00246 3.13791 D11 3.13416 0.00000 -0.00036 0.00009 -0.00026 3.13389 D12 -0.00680 0.00008 0.00121 0.00244 0.00365 -0.00315 D13 0.01594 0.00002 0.00066 0.00034 0.00100 0.01694 D14 3.08235 0.00005 -0.00057 0.00215 0.00158 3.08393 D15 -3.12629 -0.00007 -0.00091 -0.00202 -0.00293 -3.12922 D16 -0.05987 -0.00003 -0.00215 -0.00021 -0.00236 -0.06223 D17 -0.01594 -0.00002 -0.00066 -0.00034 -0.00100 -0.01694 D18 3.12629 0.00007 0.00091 0.00202 0.00293 3.12922 D19 -3.08235 -0.00005 0.00057 -0.00215 -0.00158 -3.08393 D20 0.05987 0.00003 0.00215 0.00021 0.00236 0.06223 D21 0.47101 0.00005 0.00165 0.00012 0.00177 0.47278 D22 2.74897 -0.00009 -0.00038 -0.00195 -0.00233 2.74664 D23 -2.74897 0.00009 0.00038 0.00195 0.00233 -2.74664 D24 -0.47101 -0.00005 -0.00165 -0.00012 -0.00177 -0.47278 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.002912 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-5.161954D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064687 0.005636 -0.027782 2 7 0 -0.085303 0.015400 1.317730 3 6 0 1.118395 0.005636 1.919344 4 6 0 2.335565 -0.014646 1.245374 5 6 0 2.339623 -0.036140 -0.155665 6 6 0 1.094272 -0.014646 -0.797557 7 1 0 1.029773 -0.018021 -1.883564 8 7 0 3.529717 0.011610 -0.878771 9 1 0 4.335356 -0.361473 -0.389009 10 1 0 3.466210 -0.361473 -1.819456 11 1 0 3.269726 -0.018021 1.802970 12 1 0 1.103762 0.015156 3.008230 13 1 0 -1.037862 0.015156 -0.516472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345705 0.000000 3 C 2.278372 1.345705 0.000000 4 C 2.717083 2.422135 1.391456 0.000000 5 C 2.408070 2.837924 2.408070 1.401209 0.000000 6 C 1.391456 2.422135 2.717083 2.390476 1.401209 7 H 2.154606 3.390102 3.804013 3.390480 2.168333 8 N 3.693773 4.230012 3.693773 2.436941 1.393373 9 H 4.430082 4.753653 3.976443 2.605889 2.035495 10 H 3.976443 4.753653 4.430082 3.285092 2.035495 11 H 3.804013 3.390102 2.154606 1.087926 2.168333 12 H 3.253111 2.066800 1.089026 2.150788 3.397089 13 H 1.089026 2.066800 3.253111 3.805916 3.397089 6 7 8 9 10 6 C 0.000000 7 H 1.087926 0.000000 8 N 2.436941 2.694477 0.000000 9 H 3.285092 3.643972 1.013958 0.000000 10 H 2.605889 2.461361 1.013958 1.673796 0.000000 11 H 3.390480 4.313690 2.694477 2.461361 3.643972 12 H 3.805916 4.892466 4.581927 4.703858 5.387909 13 H 2.150788 2.478942 4.581927 5.387909 4.703858 11 12 13 11 H 0.000000 12 H 2.478942 0.000000 13 H 4.892466 4.124327 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 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 0.005557 -1.190786 1.139186 2 7 0 0.004872 -1.907150 0.000000 3 6 0 0.005557 -1.190786 -1.139186 4 6 0 0.005557 0.199540 -1.195238 5 6 0 -0.005272 0.930756 0.000000 6 6 0 0.005557 0.199540 1.195238 7 1 0 0.009604 0.708341 2.156845 8 7 0 0.062787 2.322466 0.000000 9 1 0 -0.303923 2.762053 -0.836898 10 1 0 -0.303923 2.762053 0.836898 11 1 0 0.009604 0.708341 -2.156845 12 1 0 0.006646 -1.768791 -2.062163 13 1 0 0.006646 -1.768791 2.062163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9433585 2.5962227 1.8100239 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7207440819 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.79D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350598/Gau-9787.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000423 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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) = -301.726270623 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0025 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: 8 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 110 NOA= 18 NOB= 18 NVA= 92 NVB= 92 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 8 to 10 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 2: I= 11 to 13 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 3: I= 14 to 16 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 4: I= 17 to 19 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 5: I= 20 to 22 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. JobTyp=1 Pass 6: I= 23 to 25 NPSUse= 4 ParTrn=F ParDer=T DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4635433443D-01 E2= -0.1283054768D+00 alpha-beta T2 = 0.2398264124D+00 E2= -0.6957547348D+00 beta-beta T2 = 0.4635433443D-01 E2= -0.1283054768D+00 ANorm= 0.1154354833D+01 E2 = -0.9523656885D+00 EUMP2 = -0.30267863631138D+03 IDoAtm=1111111111111 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=5.47D-03 Max=1.04D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.58D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.40D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.76D-04 Max=7.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-04 Max=2.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.88D-05 Max=3.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-06 Max=3.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.34D-07 Max=7.92D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.13D-07 Max=2.03D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.55D-08 Max=7.70D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.48D-08 Max=1.53D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.02D-09 Max=7.12D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.20D-09 Max=2.79D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.76D-10 Max=5.93D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=7.35D-11 Max=9.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 -0.000035604 -0.000031781 0.000054064 2 7 0.000148438 -0.000011557 -0.000090191 3 6 -0.000064388 -0.000031781 0.000006692 4 6 -0.000033452 0.000074462 -0.000052602 5 6 -0.000124030 -0.000086508 0.000075361 6 6 0.000031274 0.000074462 0.000053925 7 1 0.000006737 -0.000033923 -0.000007707 8 7 0.000087761 0.000126382 -0.000053324 9 1 -0.000011830 -0.000038734 0.000019459 10 1 -0.000022721 -0.000038734 0.000001534 11 1 0.000009944 -0.000033923 -0.000002429 12 1 -0.000005240 0.000015818 -0.000017490 13 1 0.000013109 0.000015818 0.000012709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148438 RMS 0.000056009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096517 RMS 0.000030736 Search for a local minimum. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.46D-06 DEPred=-5.16D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5022D-02 Trust test= 1.06D+00 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02000 0.02379 0.02637 0.02834 0.02841 Eigenvalues --- 0.02919 0.03015 0.03068 0.03315 0.04424 Eigenvalues --- 0.15411 0.16000 0.16000 0.16000 0.16157 Eigenvalues --- 0.16288 0.21999 0.23335 0.24732 0.24923 Eigenvalues --- 0.33221 0.33232 0.33288 0.34080 0.44276 Eigenvalues --- 0.44425 0.47637 0.50670 0.52817 0.56424 Eigenvalues --- 0.56455 0.62902 0.76096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.12345191D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12298 -0.14856 0.02558 Iteration 1 RMS(Cart)= 0.00029828 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 6.95D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54301 -0.00010 0.00001 -0.00011 -0.00009 2.54292 R2 2.62947 -0.00003 -0.00010 -0.00003 -0.00013 2.62934 R3 2.05796 -0.00002 0.00000 -0.00004 -0.00004 2.05792 R4 2.54301 -0.00010 0.00001 -0.00011 -0.00009 2.54292 R5 2.62947 -0.00003 -0.00010 -0.00003 -0.00013 2.62934 R6 2.05796 -0.00002 0.00000 -0.00004 -0.00004 2.05792 R7 2.64790 -0.00006 -0.00008 -0.00006 -0.00015 2.64776 R8 2.05588 0.00001 0.00004 0.00000 0.00004 2.05592 R9 2.64790 -0.00006 -0.00008 -0.00006 -0.00015 2.64776 R10 2.63309 0.00006 0.00011 0.00005 0.00016 2.63326 R11 2.05588 0.00001 0.00004 0.00000 0.00004 2.05592 R12 1.91610 0.00001 0.00001 0.00004 0.00005 1.91615 R13 1.91610 0.00001 0.00001 0.00004 0.00005 1.91615 A1 2.17244 -0.00003 -0.00001 -0.00016 -0.00017 2.17228 A2 2.02075 0.00001 -0.00014 0.00014 0.00000 2.02075 A3 2.08999 0.00002 0.00015 0.00002 0.00017 2.09016 A4 2.01888 0.00006 -0.00006 0.00029 0.00023 2.01912 A5 2.17244 -0.00003 -0.00001 -0.00016 -0.00017 2.17228 A6 2.02075 0.00001 -0.00014 0.00014 0.00000 2.02075 A7 2.08999 0.00002 0.00015 0.00002 0.00017 2.09016 A8 2.07952 -0.00001 0.00008 -0.00008 0.00000 2.07952 A9 2.09775 0.00001 -0.00002 0.00006 0.00004 2.09779 A10 2.10591 0.00000 -0.00007 0.00002 -0.00005 2.10586 A11 2.04343 0.00002 -0.00009 0.00018 0.00009 2.04352 A12 2.11864 -0.00001 0.00005 -0.00011 -0.00006 2.11858 A13 2.11864 -0.00001 0.00005 -0.00011 -0.00006 2.11858 A14 2.07952 -0.00001 0.00008 -0.00008 0.00000 2.07952 A15 2.09775 0.00001 -0.00002 0.00006 0.00004 2.09779 A16 2.10591 0.00000 -0.00007 0.00002 -0.00005 2.10586 A17 1.99913 -0.00005 -0.00005 -0.00055 -0.00060 1.99853 A18 1.99913 -0.00005 -0.00005 -0.00055 -0.00060 1.99853 A19 1.94174 0.00002 -0.00015 -0.00017 -0.00032 1.94142 D1 0.00116 0.00000 -0.00011 0.00000 -0.00011 0.00105 D2 -3.13992 0.00001 -0.00002 0.00023 0.00021 -3.13971 D3 0.00823 0.00001 0.00009 0.00025 0.00034 0.00857 D4 -3.13791 -0.00001 -0.00025 -0.00036 -0.00061 -3.13851 D5 -3.13389 0.00000 0.00000 0.00001 0.00001 -3.13389 D6 0.00315 -0.00002 -0.00034 -0.00060 -0.00094 0.00221 D7 -0.00116 0.00000 0.00011 0.00000 0.00011 -0.00105 D8 3.13992 -0.00001 0.00002 -0.00023 -0.00021 3.13971 D9 -0.00823 -0.00001 -0.00009 -0.00025 -0.00034 -0.00857 D10 3.13791 0.00001 0.00025 0.00036 0.00061 3.13851 D11 3.13389 0.00000 0.00000 -0.00001 -0.00001 3.13389 D12 -0.00315 0.00002 0.00034 0.00060 0.00094 -0.00221 D13 0.01694 0.00001 0.00006 0.00048 0.00054 0.01748 D14 3.08393 0.00001 0.00025 -0.00001 0.00023 3.08416 D15 -3.12922 -0.00001 -0.00028 -0.00014 -0.00041 -3.12963 D16 -0.06223 -0.00002 -0.00009 -0.00063 -0.00072 -0.06295 D17 -0.01694 -0.00001 -0.00006 -0.00048 -0.00054 -0.01748 D18 3.12922 0.00001 0.00028 0.00014 0.00041 3.12963 D19 -3.08393 -0.00001 -0.00025 0.00001 -0.00023 -3.08416 D20 0.06223 0.00002 0.00009 0.00063 0.00072 0.06295 D21 0.47278 0.00004 0.00007 0.00091 0.00098 0.47376 D22 2.74664 -0.00003 -0.00025 -0.00041 -0.00066 2.74597 D23 -2.74664 0.00003 0.00025 0.00041 0.00066 -2.74597 D24 -0.47278 -0.00004 -0.00007 -0.00091 -0.00098 -0.47376 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000822 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.728635D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3457 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3915 -DE/DX = 0.0 ! ! R3 R(1,13) 1.089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3457 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.3915 -DE/DX = 0.0 ! ! R6 R(3,12) 1.089 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4012 -DE/DX = -0.0001 ! ! R8 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4012 -DE/DX = -0.0001 ! ! R10 R(5,8) 1.3934 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0879 -DE/DX = 0.0 ! ! R12 R(8,9) 1.014 -DE/DX = 0.0 ! ! R13 R(8,10) 1.014 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.4719 -DE/DX = 0.0 ! ! A2 A(2,1,13) 115.7803 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.7477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.6735 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 124.4719 -DE/DX = 0.0 ! ! A6 A(2,3,12) 115.7803 -DE/DX = 0.0 ! ! A7 A(4,3,12) 119.7477 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.1476 -DE/DX = 0.0 ! ! A9 A(3,4,11) 120.1924 -DE/DX = 0.0 ! ! A10 A(5,4,11) 120.6595 -DE/DX = 0.0 ! ! A11 A(4,5,6) 117.08 -DE/DX = 0.0 ! ! A12 A(4,5,8) 121.389 -DE/DX = 0.0 ! ! A13 A(6,5,8) 121.389 -DE/DX = 0.0 ! ! A14 A(1,6,5) 119.1476 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.1924 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.6595 -DE/DX = 0.0 ! ! A17 A(5,8,9) 114.5416 -DE/DX = 0.0 ! ! A18 A(5,8,10) 114.5416 -DE/DX = 0.0 ! ! A19 A(9,8,10) 111.2535 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0664 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) -179.9041 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.4716 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) -179.7888 -DE/DX = 0.0 ! ! D5 D(13,1,6,5) -179.559 -DE/DX = 0.0 ! ! D6 D(13,1,6,7) 0.1806 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0664 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 179.9041 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.4716 -DE/DX = 0.0 ! ! D10 D(2,3,4,11) 179.7888 -DE/DX = 0.0 ! ! D11 D(12,3,4,5) 179.559 -DE/DX = 0.0 ! ! D12 D(12,3,4,11) -0.1806 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.9707 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 176.696 -DE/DX = 0.0 ! ! D15 D(11,4,5,6) -179.2909 -DE/DX = 0.0 ! ! D16 D(11,4,5,8) -3.5657 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -0.9707 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.2909 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) -176.696 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) 3.5657 -DE/DX = 0.0 ! ! D21 D(4,5,8,9) 27.0883 -DE/DX = 0.0 ! ! D22 D(4,5,8,10) 157.3707 -DE/DX = 0.0 ! ! D23 D(6,5,8,9) -157.3707 -DE/DX = 0.0 ! ! D24 D(6,5,8,10) -27.0883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064687 0.005636 -0.027782 2 7 0 -0.085303 0.015400 1.317730 3 6 0 1.118395 0.005636 1.919344 4 6 0 2.335565 -0.014646 1.245374 5 6 0 2.339623 -0.036140 -0.155665 6 6 0 1.094272 -0.014646 -0.797557 7 1 0 1.029773 -0.018021 -1.883564 8 7 0 3.529717 0.011610 -0.878771 9 1 0 4.335356 -0.361473 -0.389009 10 1 0 3.466210 -0.361473 -1.819456 11 1 0 3.269726 -0.018021 1.802970 12 1 0 1.103762 0.015156 3.008230 13 1 0 -1.037862 0.015156 -0.516472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345705 0.000000 3 C 2.278372 1.345705 0.000000 4 C 2.717083 2.422135 1.391456 0.000000 5 C 2.408070 2.837924 2.408070 1.401209 0.000000 6 C 1.391456 2.422135 2.717083 2.390476 1.401209 7 H 2.154606 3.390102 3.804013 3.390480 2.168333 8 N 3.693773 4.230012 3.693773 2.436941 1.393373 9 H 4.430082 4.753653 3.976443 2.605889 2.035495 10 H 3.976443 4.753653 4.430082 3.285092 2.035495 11 H 3.804013 3.390102 2.154606 1.087926 2.168333 12 H 3.253111 2.066800 1.089026 2.150788 3.397089 13 H 1.089026 2.066800 3.253111 3.805916 3.397089 6 7 8 9 10 6 C 0.000000 7 H 1.087926 0.000000 8 N 2.436941 2.694477 0.000000 9 H 3.285092 3.643972 1.013958 0.000000 10 H 2.605889 2.461361 1.013958 1.673796 0.000000 11 H 3.390480 4.313690 2.694477 2.461361 3.643972 12 H 3.805916 4.892466 4.581927 4.703858 5.387909 13 H 2.150788 2.478942 4.581927 5.387909 4.703858 11 12 13 11 H 0.000000 12 H 2.478942 0.000000 13 H 4.892466 4.124327 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 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 0.005557 -1.190786 1.139186 2 7 0 0.004872 -1.907150 0.000000 3 6 0 0.005557 -1.190786 -1.139186 4 6 0 0.005557 0.199540 -1.195238 5 6 0 -0.005272 0.930756 0.000000 6 6 0 0.005557 0.199540 1.195238 7 1 0 0.009604 0.708341 2.156845 8 7 0 0.062787 2.322466 0.000000 9 1 0 -0.303923 2.762053 -0.836898 10 1 0 -0.303923 2.762053 0.836898 11 1 0 0.009604 0.708341 -2.156845 12 1 0 0.006646 -1.768791 -2.062163 13 1 0 0.006646 -1.768791 2.062163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9433585 2.5962227 1.8100239 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (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 -- -15.58514 -15.55048 -11.30060 -11.27214 -11.27212 Alpha occ. eigenvalues -- -11.23013 -11.23012 -1.25122 -1.21975 -1.04706 Alpha occ. eigenvalues -- -1.02355 -0.85283 -0.83807 -0.71440 -0.70598 Alpha occ. eigenvalues -- -0.65048 -0.61814 -0.60290 -0.58638 -0.54913 Alpha occ. eigenvalues -- -0.50614 -0.47961 -0.40709 -0.34231 -0.32717 Alpha virt. eigenvalues -- 0.14262 0.14446 0.21525 0.25497 0.26180 Alpha virt. eigenvalues -- 0.30948 0.32114 0.33861 0.36342 0.39273 Alpha virt. eigenvalues -- 0.50108 0.50857 0.51281 0.52233 0.65804 Alpha virt. eigenvalues -- 0.68936 0.73699 0.74951 0.76113 0.81298 Alpha virt. eigenvalues -- 0.81872 0.83117 0.83149 0.83818 0.90063 Alpha virt. eigenvalues -- 0.90504 0.94683 0.95581 0.96377 1.03305 Alpha virt. eigenvalues -- 1.08971 1.09337 1.10828 1.11888 1.14462 Alpha virt. eigenvalues -- 1.16589 1.17497 1.17707 1.19827 1.23842 Alpha virt. eigenvalues -- 1.24216 1.28745 1.34512 1.39654 1.39804 Alpha virt. eigenvalues -- 1.46558 1.51807 1.52456 1.62155 1.70514 Alpha virt. eigenvalues -- 1.73238 1.75872 1.77130 1.78594 1.81413 Alpha virt. eigenvalues -- 1.95537 2.07176 2.09809 2.10072 2.21201 Alpha virt. eigenvalues -- 2.21281 2.25269 2.30459 2.36661 2.43261 Alpha virt. eigenvalues -- 2.43754 2.49144 2.51457 2.52794 2.60351 Alpha virt. eigenvalues -- 2.61084 2.68507 2.78650 2.79833 2.81811 Alpha virt. eigenvalues -- 2.92139 2.92312 3.01077 3.04498 3.04853 Alpha virt. eigenvalues -- 3.10612 3.21470 3.27457 3.46561 3.75981 Alpha virt. eigenvalues -- 4.24728 4.47647 4.52764 4.56142 4.68107 Alpha virt. eigenvalues -- 4.74740 5.04905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678667 0.475271 -0.083014 -0.025097 -0.039588 0.520355 2 N 0.475271 6.818429 0.475271 -0.054936 -0.025484 -0.054936 3 C -0.083014 0.475271 4.678667 0.520355 -0.039588 -0.025097 4 C -0.025097 -0.054936 0.520355 5.106219 0.549959 -0.046669 5 C -0.039588 -0.025484 -0.039588 0.549959 4.453458 0.549959 6 C 0.520355 -0.054936 -0.025097 -0.046669 0.549959 5.106219 7 H -0.021280 0.002808 -0.000016 0.003164 -0.034466 0.373813 8 N 0.001971 0.000150 0.001971 -0.062604 0.315815 -0.062604 9 H -0.000095 0.000011 0.000067 -0.003873 -0.029655 0.003704 10 H 0.000067 0.000011 -0.000095 0.003704 -0.029655 -0.003873 11 H -0.000016 0.002808 -0.021280 0.373813 -0.034466 0.003164 12 H 0.004433 -0.042031 0.406022 -0.054280 0.002286 -0.000379 13 H 0.406022 -0.042031 0.004433 -0.000379 0.002286 -0.054280 7 8 9 10 11 12 1 C -0.021280 0.001971 -0.000095 0.000067 -0.000016 0.004433 2 N 0.002808 0.000150 0.000011 0.000011 0.002808 -0.042031 3 C -0.000016 0.001971 0.000067 -0.000095 -0.021280 0.406022 4 C 0.003164 -0.062604 -0.003873 0.003704 0.373813 -0.054280 5 C -0.034466 0.315815 -0.029655 -0.029655 -0.034466 0.002286 6 C 0.373813 -0.062604 0.003704 -0.003873 0.003164 -0.000379 7 H 0.475488 -0.002127 -0.000065 0.002980 -0.000078 0.000012 8 N -0.002127 7.036246 0.331455 0.331455 -0.002127 -0.000059 9 H -0.000065 0.331455 0.349822 -0.022231 0.002980 -0.000003 10 H 0.002980 0.331455 -0.022231 0.349822 -0.000065 0.000002 11 H -0.000078 -0.002127 0.002980 -0.000065 0.475488 -0.000203 12 H 0.000012 -0.000059 -0.000003 0.000002 -0.000203 0.482197 13 H -0.000203 -0.000059 0.000002 -0.000003 0.000012 -0.000055 13 1 C 0.406022 2 N -0.042031 3 C 0.004433 4 C -0.000379 5 C 0.002286 6 C -0.054280 7 H -0.000203 8 N -0.000059 9 H 0.000002 10 H -0.000003 11 H 0.000012 12 H -0.000055 13 H 0.482197 Mulliken charges: 1 1 C 0.082304 2 N -0.555340 3 C 0.082304 4 C -0.309376 5 C 0.359142 6 C -0.309376 7 H 0.199971 8 N -0.889481 9 H 0.367880 10 H 0.367880 11 H 0.199971 12 H 0.202060 13 H 0.202060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284364 2 N -0.555340 3 C 0.284364 4 C -0.109405 5 C 0.359142 6 C -0.109405 8 N -0.153721 Electronic spatial extent (au): = 662.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2703 Y= 3.4569 Z= 0.0000 Tot= 3.6829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8205 YY= -41.5613 ZZ= -33.5434 XY= -3.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8454 YY= -1.5862 ZZ= 6.4316 XY= -3.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1453 YYY= 40.0071 ZZZ= 0.0000 XYY= -11.0981 XXY= 0.5830 XXZ= 0.0000 XZZ= -0.8090 YZZ= 1.4779 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.5481 YYYY= -539.0753 ZZZZ= -255.6565 XXXY= -1.3444 XXXZ= 0.0000 YYYX= -30.5572 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.4503 XXZZ= -60.7383 YYZZ= -105.3538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2775 N-N= 2.737207440819D+02 E-N=-1.251527061808D+03 KE= 3.009589455178D+02 Symmetry A' KE= 2.175444355227D+02 Symmetry A" KE= 8.341450999513D+01 B after Tr= 0.014379 -0.000797 -0.008737 Rot= 0.999999 -0.000712 0.000000 -0.001171 Ang= -0.16 deg. Final structure in terms of initial Z-matrix: C N,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.34570506 B2=1.34570506 B3=1.391456 B4=1.40120924 B5=1.391456 B6=1.08792557 B7=1.39337273 B8=1.01395848 B9=1.01395848 B10=1.08792557 B11=1.08902636 B12=1.08902636 A1=115.67346466 A2=124.47192053 A3=119.14759337 A4=124.47192053 A5=120.192405 A6=121.38900223 A7=114.54158365 A8=114.54158365 A9=120.65948233 A10=119.74774024 A11=115.78033275 D1=-0.06642975 D2=-0.47162697 D3=0.06642975 D4=-179.7887781 D5=-176.69600159 D6=-157.37070982 D7=-27.08826211 D8=-179.29093003 D9=179.55895385 D10=-179.90408467 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C5H6N2\ZDANOVSKAIA\19-Mar-2 019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\4-aminopyridine\\0, 1\C,-0.0646498334,0.0087873019,-0.0278040361\N,-0.0852659928,0.0185520 192,1.3177076639\C,1.1184316319,0.0087873021,1.9193211522\C,2.33560166 5,-0.0114940184,1.2453511327\C,2.3396596257,-0.0329886228,-0.155687355 1\C,1.0943083797,-0.0114940186,-0.7975795468\H,1.0298096131,-0.0148691 366,-1.8835862492\N,3.5297540112,0.0147618246,-0.8787937162\H,4.335392 5949,-0.3583212137,-0.3890312016\H,3.4662468479,-0.3583212138,-1.81947 84075\H,3.2697628985,-0.0148691363,1.8029472574\H,1.1037984235,0.01830 75016,3.0082075734\H,-1.0378250395,0.0183075012,-0.5164939042\\Version =EM64L-G09RevD.01\State=1-A'\HF=-301.7262706\MP2=-302.6786363\RMSD=4.6 58e-09\RMSF=5.601e-05\Dipole=1.2105735,-0.5023032,-0.7355495\PG=CS [SG (C1N2),X(C4H6)]\\@ IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL Job cpu time: 0 days 0 hours 9 minutes 33.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 19 20:00:32 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350598/Gau-9787.chk" --------------- 4-aminopyridine --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0646866484,0.0056357236,-0.0277816664 N,0,-0.0853028077,0.0154004409,1.3177300336 C,0,1.1183948169,0.0056357238,1.9193435219 C,0,2.3355648501,-0.0146455967,1.2453735025 C,0,2.3396228107,-0.0361402012,-0.1556649854 C,0,1.0942715648,-0.0146455969,-0.7975571771 H,0,1.0297727982,-0.0180207149,-1.8835638794 N,0,3.5297171963,0.0116102463,-0.8787713465 H,0,4.33535578,-0.361472792,-0.3890088318 H,0,3.4662100329,-0.3614727921,-1.8194560378 H,0,3.2697260836,-0.0180207146,1.8029696271 H,0,1.1037616085,0.0151559232,3.0082299431 H,0,-1.0378618545,0.0151559229,-0.5164715345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3457 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3915 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.089 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3457 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3915 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.089 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4012 calculate D2E/DX2 analytically ! ! R8 R(4,11) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4012 calculate D2E/DX2 analytically ! ! R10 R(5,8) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.014 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.014 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.4719 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 115.7803 calculate D2E/DX2 analytically ! ! A3 A(6,1,13) 119.7477 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.6735 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 124.4719 calculate D2E/DX2 analytically ! ! A6 A(2,3,12) 115.7803 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 119.7477 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 119.1476 calculate D2E/DX2 analytically ! ! A9 A(3,4,11) 120.1924 calculate D2E/DX2 analytically ! ! A10 A(5,4,11) 120.6595 calculate D2E/DX2 analytically ! ! A11 A(4,5,6) 117.08 calculate D2E/DX2 analytically ! ! A12 A(4,5,8) 121.389 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 121.389 calculate D2E/DX2 analytically ! ! A14 A(1,6,5) 119.1476 calculate D2E/DX2 analytically ! ! A15 A(1,6,7) 120.1924 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.6595 calculate D2E/DX2 analytically ! ! A17 A(5,8,9) 114.5416 calculate D2E/DX2 analytically ! ! A18 A(5,8,10) 114.5416 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 111.2535 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0664 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,3) -179.9041 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,5) 0.4716 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) -179.7888 calculate D2E/DX2 analytically ! ! D5 D(13,1,6,5) -179.559 calculate D2E/DX2 analytically ! ! D6 D(13,1,6,7) 0.1806 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -0.0664 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) 179.9041 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) -0.4716 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,11) 179.7888 calculate D2E/DX2 analytically ! ! D11 D(12,3,4,5) 179.559 calculate D2E/DX2 analytically ! ! D12 D(12,3,4,11) -0.1806 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,6) 0.9707 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,8) 176.696 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,6) -179.2909 calculate D2E/DX2 analytically ! ! D16 D(11,4,5,8) -3.5657 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,1) -0.9707 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 179.2909 calculate D2E/DX2 analytically ! ! D19 D(8,5,6,1) -176.696 calculate D2E/DX2 analytically ! ! D20 D(8,5,6,7) 3.5657 calculate D2E/DX2 analytically ! ! D21 D(4,5,8,9) 27.0883 calculate D2E/DX2 analytically ! ! D22 D(4,5,8,10) 157.3707 calculate D2E/DX2 analytically ! ! D23 D(6,5,8,9) -157.3707 calculate D2E/DX2 analytically ! ! D24 D(6,5,8,10) -27.0883 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064687 0.005636 -0.027782 2 7 0 -0.085303 0.015400 1.317730 3 6 0 1.118395 0.005636 1.919344 4 6 0 2.335565 -0.014646 1.245374 5 6 0 2.339623 -0.036140 -0.155665 6 6 0 1.094272 -0.014646 -0.797557 7 1 0 1.029773 -0.018021 -1.883564 8 7 0 3.529717 0.011610 -0.878771 9 1 0 4.335356 -0.361473 -0.389009 10 1 0 3.466210 -0.361473 -1.819456 11 1 0 3.269726 -0.018021 1.802970 12 1 0 1.103762 0.015156 3.008230 13 1 0 -1.037862 0.015156 -0.516472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.345705 0.000000 3 C 2.278372 1.345705 0.000000 4 C 2.717083 2.422135 1.391456 0.000000 5 C 2.408070 2.837924 2.408070 1.401209 0.000000 6 C 1.391456 2.422135 2.717083 2.390476 1.401209 7 H 2.154606 3.390102 3.804013 3.390480 2.168333 8 N 3.693773 4.230012 3.693773 2.436941 1.393373 9 H 4.430082 4.753653 3.976443 2.605889 2.035495 10 H 3.976443 4.753653 4.430082 3.285092 2.035495 11 H 3.804013 3.390102 2.154606 1.087926 2.168333 12 H 3.253111 2.066800 1.089026 2.150788 3.397089 13 H 1.089026 2.066800 3.253111 3.805916 3.397089 6 7 8 9 10 6 C 0.000000 7 H 1.087926 0.000000 8 N 2.436941 2.694477 0.000000 9 H 3.285092 3.643972 1.013958 0.000000 10 H 2.605889 2.461361 1.013958 1.673796 0.000000 11 H 3.390480 4.313690 2.694477 2.461361 3.643972 12 H 3.805916 4.892466 4.581927 4.703858 5.387909 13 H 2.150788 2.478942 4.581927 5.387909 4.703858 11 12 13 11 H 0.000000 12 H 2.478942 0.000000 13 H 4.892466 4.124327 0.000000 Stoichiometry C5H6N2 Framework group CS[SG(CN2),X(C4H6)] Deg. of freedom 18 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 0.005557 -1.190786 1.139186 2 7 0 0.004872 -1.907150 0.000000 3 6 0 0.005557 -1.190786 -1.139186 4 6 0 0.005557 0.199540 -1.195238 5 6 0 -0.005272 0.930756 0.000000 6 6 0 0.005557 0.199540 1.195238 7 1 0 0.009604 0.708341 2.156845 8 7 0 0.062787 2.322466 0.000000 9 1 0 -0.303923 2.762053 -0.836898 10 1 0 -0.303923 2.762053 0.836898 11 1 0 0.009604 0.708341 -2.156845 12 1 0 0.006646 -1.768791 -2.062163 13 1 0 0.006646 -1.768791 2.062163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9433585 2.5962227 1.8100239 Standard basis: 6-31G(d) (6D, 7F) There are 69 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 69 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.7207440819 Hartrees. NAtoms= 13 NActive= 13 NUniq= 8 SFac= 2.64D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 117 RedAO= T EigKep= 6.79D-04 NBF= 69 48 NBsUse= 117 1.00D-06 EigRej= -1.00D+00 NBFU= 69 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350598/Gau-9787.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") (A") (A') (A') (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") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') 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) = -301.726270623 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0025 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: 8 117 NBasis= 117 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 110 NOA= 18 NOB= 18 NVA= 92 NVB= 92 Disk-based method using ON**2 memory for 18 occupieds at a time. Permanent disk used for amplitudes= 6545800 words. Estimated scratch disk usage= 33259968 words. Actual scratch disk usage= 30942144 words. GetIJB would need an additional 88503524 words of memory to use all 12 processors. JobTyp=1 Pass 1: I= 8 to 25 NPSUse= 3 ParTrn=F ParDer=T DoDerP=T. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4635433480D-01 E2= -0.1283054774D+00 alpha-beta T2 = 0.2398264140D+00 E2= -0.6957547366D+00 beta-beta T2 = 0.4635433480D-01 E2= -0.1283054774D+00 ANorm= 0.1154354834D+01 E2 = -0.9523656913D+00 EUMP2 = -0.30267863631420D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. G2DrvN: will do 14 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=1111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 42. 39 vectors produced by pass 0 Test12= 5.48D-15 2.38D-09 XBig12= 2.89D+01 3.47D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.48D-15 2.38D-09 XBig12= 1.86D+00 4.03D-01. 39 vectors produced by pass 2 Test12= 5.48D-15 2.38D-09 XBig12= 2.39D-02 3.93D-02. 39 vectors produced by pass 3 Test12= 5.48D-15 2.38D-09 XBig12= 1.82D-04 1.84D-03. 39 vectors produced by pass 4 Test12= 5.48D-15 2.38D-09 XBig12= 1.49D-06 1.84D-04. 39 vectors produced by pass 5 Test12= 5.48D-15 2.38D-09 XBig12= 8.53D-09 1.33D-05. 36 vectors produced by pass 6 Test12= 5.48D-15 2.38D-09 XBig12= 4.86D-11 1.04D-06. 3 vectors produced by pass 7 Test12= 5.48D-15 2.38D-09 XBig12= 2.77D-13 6.93D-08. 2 vectors produced by pass 8 Test12= 5.48D-15 2.38D-09 XBig12= 1.56D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 275 with 42 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 = 10580000 In DefCFB: NBatch= 1 ICI= 25 ICA= 92 LFMax= 19 Large arrays: LIAPS= 125938800 LIARS= 28255500 words. Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 33114833 LASXX= 16908750 LTotXX= 16908750 LenRXX= 34281625 LTotAB= 17372875 MaxLAS= 12071475 LenRXY= 0 NonZer= 51190375 LenScr= 78336000 LnRSAI= 12071475 LnScr1= 18862080 LExtra= 0 Total= 143551180 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 401837 words of memory to use all 12 processors. JobTyp=0 Pass 1: I= 1 to 25. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4635433480D-01 E2= -0.1283054774D+00 alpha-beta T2 = 0.2398264140D+00 E2= -0.6957547366D+00 beta-beta T2 = 0.4635433480D-01 E2= -0.1283054774D+00 ANorm= 0.1632504263D+01 E2 = -0.9523656913D+00 EUMP2 = -0.30267863631420D+03 IDoAtm=1111111111111 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=5.47D-03 Max=1.04D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.58D-03 Max=2.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.40D-04 Max=1.65D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.76D-04 Max=7.57D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.05D-04 Max=2.68D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.88D-05 Max=3.20D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.24D-06 Max=1.50D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.00D-06 Max=3.75D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=6.34D-07 Max=7.92D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.13D-07 Max=2.03D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.55D-08 Max=7.70D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.48D-08 Max=1.53D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=5.02D-09 Max=7.12D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.20D-09 Max=2.79D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=2.76D-10 Max=5.93D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=7.35D-11 Max=9.92D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 15 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 14 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. Would need an additional 14925560 words for in-memory AO integral storage. DD1Dir will call FoFJK 13 times, MxPair= 50 NAB= 325 NAA= 0 NBB= 0 NumPrc= 12. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 50 IRICut= 62 DoRegI=T DoRafI=T ISym2E=-1. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 50 NMatS0= 0 NMatT0= 25 NMatD0= 50 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Raff turned off since only 9.88% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (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") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (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 -- -15.58514 -15.55048 -11.30060 -11.27214 -11.27212 Alpha occ. eigenvalues -- -11.23013 -11.23012 -1.25122 -1.21975 -1.04706 Alpha occ. eigenvalues -- -1.02355 -0.85283 -0.83807 -0.71440 -0.70598 Alpha occ. eigenvalues -- -0.65048 -0.61814 -0.60290 -0.58638 -0.54913 Alpha occ. eigenvalues -- -0.50614 -0.47961 -0.40709 -0.34231 -0.32717 Alpha virt. eigenvalues -- 0.14262 0.14446 0.21525 0.25497 0.26180 Alpha virt. eigenvalues -- 0.30948 0.32114 0.33861 0.36342 0.39273 Alpha virt. eigenvalues -- 0.50108 0.50857 0.51281 0.52233 0.65804 Alpha virt. eigenvalues -- 0.68936 0.73699 0.74951 0.76113 0.81298 Alpha virt. eigenvalues -- 0.81872 0.83117 0.83149 0.83818 0.90063 Alpha virt. eigenvalues -- 0.90504 0.94683 0.95581 0.96377 1.03305 Alpha virt. eigenvalues -- 1.08971 1.09337 1.10828 1.11888 1.14462 Alpha virt. eigenvalues -- 1.16589 1.17497 1.17707 1.19827 1.23842 Alpha virt. eigenvalues -- 1.24216 1.28745 1.34512 1.39654 1.39804 Alpha virt. eigenvalues -- 1.46558 1.51807 1.52456 1.62155 1.70514 Alpha virt. eigenvalues -- 1.73238 1.75872 1.77130 1.78594 1.81413 Alpha virt. eigenvalues -- 1.95537 2.07176 2.09809 2.10072 2.21201 Alpha virt. eigenvalues -- 2.21281 2.25269 2.30459 2.36661 2.43261 Alpha virt. eigenvalues -- 2.43754 2.49144 2.51457 2.52794 2.60351 Alpha virt. eigenvalues -- 2.61084 2.68507 2.78650 2.79833 2.81811 Alpha virt. eigenvalues -- 2.92139 2.92312 3.01077 3.04498 3.04853 Alpha virt. eigenvalues -- 3.10612 3.21470 3.27457 3.46561 3.75981 Alpha virt. eigenvalues -- 4.24728 4.47647 4.52764 4.56142 4.68107 Alpha virt. eigenvalues -- 4.74740 5.04905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.678667 0.475271 -0.083014 -0.025097 -0.039588 0.520355 2 N 0.475271 6.818429 0.475271 -0.054936 -0.025484 -0.054936 3 C -0.083014 0.475271 4.678667 0.520355 -0.039588 -0.025097 4 C -0.025097 -0.054936 0.520355 5.106219 0.549959 -0.046669 5 C -0.039588 -0.025484 -0.039588 0.549959 4.453458 0.549959 6 C 0.520355 -0.054936 -0.025097 -0.046669 0.549959 5.106219 7 H -0.021280 0.002808 -0.000016 0.003164 -0.034466 0.373813 8 N 0.001971 0.000150 0.001971 -0.062604 0.315815 -0.062604 9 H -0.000095 0.000011 0.000067 -0.003873 -0.029655 0.003704 10 H 0.000067 0.000011 -0.000095 0.003704 -0.029655 -0.003873 11 H -0.000016 0.002808 -0.021280 0.373813 -0.034466 0.003164 12 H 0.004433 -0.042031 0.406022 -0.054280 0.002286 -0.000379 13 H 0.406022 -0.042031 0.004433 -0.000379 0.002286 -0.054280 7 8 9 10 11 12 1 C -0.021280 0.001971 -0.000095 0.000067 -0.000016 0.004433 2 N 0.002808 0.000150 0.000011 0.000011 0.002808 -0.042031 3 C -0.000016 0.001971 0.000067 -0.000095 -0.021280 0.406022 4 C 0.003164 -0.062604 -0.003873 0.003704 0.373813 -0.054280 5 C -0.034466 0.315815 -0.029655 -0.029655 -0.034466 0.002286 6 C 0.373813 -0.062604 0.003704 -0.003873 0.003164 -0.000379 7 H 0.475488 -0.002127 -0.000065 0.002980 -0.000078 0.000012 8 N -0.002127 7.036246 0.331455 0.331455 -0.002127 -0.000059 9 H -0.000065 0.331455 0.349822 -0.022231 0.002980 -0.000003 10 H 0.002980 0.331455 -0.022231 0.349822 -0.000065 0.000002 11 H -0.000078 -0.002127 0.002980 -0.000065 0.475488 -0.000203 12 H 0.000012 -0.000059 -0.000003 0.000002 -0.000203 0.482197 13 H -0.000203 -0.000059 0.000002 -0.000003 0.000012 -0.000055 13 1 C 0.406022 2 N -0.042031 3 C 0.004433 4 C -0.000379 5 C 0.002286 6 C -0.054280 7 H -0.000203 8 N -0.000059 9 H 0.000002 10 H -0.000003 11 H 0.000012 12 H -0.000055 13 H 0.482197 Mulliken charges: 1 1 C 0.082304 2 N -0.555340 3 C 0.082304 4 C -0.309376 5 C 0.359142 6 C -0.309376 7 H 0.199971 8 N -0.889481 9 H 0.367880 10 H 0.367880 11 H 0.199971 12 H 0.202060 13 H 0.202060 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.284364 2 N -0.555340 3 C 0.284364 4 C -0.109405 5 C 0.359142 6 C -0.109405 8 N -0.153721 APT charges: 1 1 C 0.235793 2 N -0.475573 3 C 0.235793 4 C -0.175918 5 C 0.549904 6 C -0.175918 7 H 0.036677 8 N -0.706939 9 H 0.206092 10 H 0.206092 11 H 0.036677 12 H 0.013659 13 H 0.013659 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.249452 2 N -0.475573 3 C 0.249452 4 C -0.139241 5 C 0.549904 6 C -0.139241 8 N -0.294755 Electronic spatial extent (au): = 662.5564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2703 Y= 3.4569 Z= 0.0000 Tot= 3.6829 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8205 YY= -41.5613 ZZ= -33.5434 XY= -3.8541 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8454 YY= -1.5862 ZZ= 6.4316 XY= -3.8541 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1453 YYY= 40.0071 ZZZ= 0.0000 XYY= -11.0981 XXY= 0.5830 XXZ= 0.0000 XZZ= -0.8090 YZZ= 1.4779 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.5481 YYYY= -539.0753 ZZZZ= -255.6565 XXXY= -1.3444 XXXZ= 0.0000 YYYX= -30.5572 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.4503 XXZZ= -60.7383 YYZZ= -105.3538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2775 N-N= 2.737207440819D+02 E-N=-1.251527061983D+03 KE= 3.009589455402D+02 Symmetry A' KE= 2.175444355665D+02 Symmetry A" KE= 8.341450997362D+01 Exact polarizability: 23.741 -0.718 80.544 0.000 0.000 71.766 Approx polarizability: 26.797 -0.281 73.618 0.000 0.000 67.457 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0005 0.0006 0.0011 3.5012 4.7618 6.0544 Low frequencies --- 214.5940 314.8984 381.9015 Diagonal vibrational polarizability: 13.3707232 23.7647889 7.7537502 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 -- 214.5939 314.8983 381.9015 Red. masses -- 4.9566 1.0467 2.9414 Frc consts -- 0.1345 0.0612 0.2528 IR Inten -- 1.9087 26.1381 0.0060 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.08 -0.02 2 7 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.08 -0.02 4 6 -0.28 0.00 0.00 -0.02 0.00 0.00 -0.02 0.06 0.15 5 6 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 6 6 -0.28 0.00 0.00 0.02 0.00 0.00 0.02 -0.06 0.15 7 1 -0.36 0.00 0.00 0.08 0.01 -0.01 0.01 -0.17 0.21 8 7 0.27 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 -0.25 9 1 0.43 0.11 0.00 0.65 -0.02 -0.25 -0.04 -0.36 -0.42 10 1 0.43 0.11 0.00 -0.65 0.02 -0.25 0.04 0.36 -0.42 11 1 -0.36 0.00 0.00 -0.08 -0.01 -0.01 -0.01 0.17 0.21 12 1 0.08 0.00 0.00 -0.03 0.00 0.00 0.04 0.17 -0.08 13 1 0.08 0.00 0.00 0.03 0.00 0.00 -0.04 -0.17 -0.08 4 5 6 A" A' A' Frequencies -- 385.5398 517.2639 528.5495 Red. masses -- 2.8743 2.8417 7.1962 Frc consts -- 0.2517 0.4480 1.1845 IR Inten -- 0.1748 54.9260 0.7016 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 0.00 -0.10 -0.01 -0.01 -0.02 0.12 0.14 2 7 0.00 0.00 -0.01 0.15 -0.02 0.00 0.03 0.37 0.00 3 6 -0.20 0.01 0.00 -0.10 -0.01 0.01 -0.02 0.12 -0.14 4 6 0.21 0.00 0.01 -0.04 0.00 0.01 -0.01 0.05 -0.18 5 6 0.00 0.00 0.01 0.33 0.02 0.00 0.07 -0.28 0.00 6 6 -0.21 0.00 0.01 -0.04 0.00 -0.01 -0.01 0.05 0.18 7 1 -0.38 -0.01 0.02 -0.36 -0.02 0.00 -0.06 0.30 0.04 8 7 0.00 0.00 -0.02 -0.04 0.06 0.00 -0.03 -0.39 0.00 9 1 0.06 -0.02 -0.06 -0.33 -0.14 0.02 0.03 -0.37 -0.01 10 1 -0.06 0.02 -0.06 -0.33 -0.14 -0.02 0.03 -0.37 0.01 11 1 0.38 0.01 0.02 -0.36 -0.02 0.00 -0.06 0.30 -0.04 12 1 -0.52 0.01 -0.01 -0.40 0.00 0.00 -0.08 -0.08 -0.02 13 1 0.52 -0.01 -0.01 -0.40 0.00 0.00 -0.08 -0.08 0.02 7 8 9 A' A' A" Frequencies -- 641.2477 670.0181 686.2883 Red. masses -- 1.9071 3.2238 6.9020 Frc consts -- 0.4620 0.8527 1.9153 IR Inten -- 188.1047 201.3941 0.2320 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.02 -0.14 -0.01 0.02 0.00 -0.28 0.24 2 7 -0.11 0.02 0.00 0.15 0.03 0.00 0.00 0.00 0.11 3 6 0.10 -0.01 -0.02 -0.14 -0.01 -0.02 0.00 0.28 0.24 4 6 -0.11 0.00 -0.01 0.13 -0.01 -0.01 0.00 0.27 -0.20 5 6 0.06 -0.03 0.00 -0.25 -0.04 0.00 0.00 0.00 -0.13 6 6 -0.11 0.00 0.01 0.13 -0.01 0.01 0.00 -0.27 -0.20 7 1 0.15 0.02 0.00 0.04 0.02 -0.01 -0.01 -0.10 -0.28 8 7 0.11 0.06 0.00 0.16 0.06 0.00 0.00 0.00 -0.07 9 1 -0.56 -0.27 0.09 -0.56 -0.25 0.11 0.01 -0.04 -0.10 10 1 -0.56 -0.27 -0.09 -0.56 -0.25 -0.11 -0.01 0.04 -0.10 11 1 0.15 0.02 0.00 0.04 0.02 0.01 0.01 0.10 -0.28 12 1 0.22 -0.03 0.00 -0.10 -0.04 0.00 0.00 0.24 0.28 13 1 0.22 -0.03 0.00 -0.10 -0.04 0.00 0.00 -0.24 0.28 10 11 12 A' A" A' Frequencies -- 782.0291 829.1279 859.7507 Red. masses -- 1.3667 1.2516 4.1548 Frc consts -- 0.4925 0.5070 1.8094 IR Inten -- 48.7342 0.2837 10.0518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.01 -0.03 0.00 0.00 0.01 0.15 -0.19 2 7 0.08 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.15 0.00 3 6 -0.08 0.00 0.01 0.03 0.00 0.00 0.01 0.15 0.19 4 6 -0.05 0.00 0.00 0.10 0.00 0.00 0.00 0.08 0.17 5 6 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 6 6 -0.05 0.00 0.00 -0.10 0.00 0.00 0.00 0.08 -0.17 7 1 0.67 0.01 -0.01 0.68 0.01 0.00 -0.06 0.04 -0.16 8 7 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.04 -0.24 0.00 9 1 0.04 0.01 -0.01 -0.04 0.01 0.02 -0.18 -0.37 0.03 10 1 0.04 0.01 0.01 0.04 -0.01 0.02 -0.18 -0.37 -0.03 11 1 0.67 0.01 0.01 -0.68 -0.01 0.00 -0.06 0.04 0.16 12 1 0.20 0.02 0.00 -0.14 0.01 0.00 -0.02 0.41 0.04 13 1 0.20 0.02 0.00 0.14 -0.01 0.00 -0.02 0.41 -0.04 13 14 15 A' A" A' Frequencies -- 912.5146 943.7135 1016.7845 Red. masses -- 1.1509 1.3846 7.5062 Frc consts -- 0.5646 0.7265 4.5722 IR Inten -- 3.4286 0.0013 9.4159 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.13 0.00 0.00 0.00 -0.04 -0.04 2 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 3 6 0.07 0.00 0.00 -0.13 0.00 0.00 0.00 -0.04 0.04 4 6 -0.03 0.00 0.00 0.04 0.00 0.00 -0.01 -0.21 0.36 5 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 6 6 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.21 -0.36 7 1 0.29 0.01 0.00 0.13 0.00 0.00 0.02 -0.34 -0.31 8 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.01 -0.02 10 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 0.02 11 1 0.29 0.01 0.00 -0.13 0.00 0.00 0.02 -0.34 0.31 12 1 -0.64 0.00 0.00 0.68 0.00 0.00 -0.02 -0.06 0.06 13 1 -0.64 0.00 0.00 -0.68 0.00 0.00 -0.02 -0.06 -0.06 16 17 18 A' A" A" Frequencies -- 1100.9636 1104.0697 1164.9658 Red. masses -- 1.9789 1.6418 1.1875 Frc consts -- 1.4132 1.1791 0.9496 IR Inten -- 0.5480 0.0240 0.2139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.16 0.00 -0.06 0.05 0.00 -0.03 0.02 2 7 0.00 -0.07 0.00 0.00 0.00 -0.09 0.00 0.00 -0.04 3 6 0.00 -0.04 -0.16 0.00 0.06 0.05 0.00 0.03 0.02 4 6 0.00 0.04 0.11 0.00 -0.06 0.09 0.00 -0.05 -0.01 5 6 0.01 0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.03 6 6 0.00 0.04 -0.11 0.00 0.06 0.09 0.00 0.05 -0.01 7 1 -0.01 0.52 -0.36 -0.02 0.28 -0.02 0.00 0.48 -0.23 8 7 0.00 -0.02 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 9 1 0.02 0.00 0.00 0.11 0.51 0.15 -0.09 -0.40 -0.10 10 1 0.02 0.00 0.00 -0.11 -0.51 0.15 0.09 0.40 -0.10 11 1 -0.01 0.52 0.36 0.02 -0.28 -0.02 0.00 -0.48 -0.23 12 1 0.00 0.06 -0.23 0.00 0.30 -0.10 0.00 0.16 -0.06 13 1 0.00 0.06 0.23 0.00 -0.30 -0.10 0.00 -0.16 -0.06 19 20 21 A' A' A" Frequencies -- 1271.3990 1358.2796 1402.9527 Red. masses -- 1.2676 2.7685 1.7795 Frc consts -- 1.2072 3.0093 2.0637 IR Inten -- 10.8701 24.0759 7.7821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.09 0.00 -0.08 0.06 0.00 -0.04 -0.05 2 7 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.19 3 6 0.00 -0.04 0.09 0.00 -0.08 -0.06 0.00 0.04 -0.05 4 6 0.00 0.03 0.00 0.00 0.10 0.03 0.00 -0.08 -0.05 5 6 0.00 -0.03 0.00 -0.01 0.30 0.00 0.00 0.00 0.02 6 6 0.00 0.03 0.00 0.00 0.10 -0.03 0.00 0.08 -0.05 7 1 -0.01 0.40 -0.19 0.00 -0.28 0.19 0.00 -0.20 0.09 8 7 0.00 0.02 0.00 0.01 -0.16 0.00 0.00 0.00 0.01 9 1 0.01 0.04 0.01 -0.03 -0.30 -0.04 0.01 -0.01 0.00 10 1 0.01 0.04 -0.01 -0.03 -0.30 0.04 -0.01 0.01 0.00 11 1 -0.01 0.40 0.19 0.00 -0.28 -0.19 0.00 0.20 0.09 12 1 0.00 -0.42 0.34 0.00 -0.44 0.15 0.00 0.53 -0.36 13 1 0.00 -0.42 -0.34 0.00 -0.44 -0.15 0.00 -0.53 -0.36 22 23 24 A" A" A' Frequencies -- 1405.1072 1499.8276 1560.2253 Red. masses -- 2.2912 2.8573 2.3290 Frc consts -- 2.6652 3.7869 3.3404 IR Inten -- 11.9288 6.0055 29.9910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.12 0.00 -0.18 0.02 0.00 0.14 0.11 2 7 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 -0.10 0.00 3 6 0.00 0.10 -0.12 0.00 0.18 0.02 0.00 0.14 -0.11 4 6 0.00 0.00 -0.02 0.00 -0.21 -0.03 0.00 0.02 0.09 5 6 0.00 0.00 0.20 0.00 0.00 -0.03 0.01 -0.16 0.00 6 6 0.00 0.00 -0.02 0.00 0.21 -0.03 0.00 0.02 -0.09 7 1 -0.01 0.38 -0.23 0.01 -0.33 0.27 0.00 -0.33 0.07 8 7 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.05 0.00 9 1 0.08 0.33 0.08 -0.02 -0.13 -0.02 0.01 0.11 0.02 10 1 -0.08 -0.33 0.08 0.02 0.13 -0.02 0.01 0.11 -0.02 11 1 0.01 -0.38 -0.23 -0.01 0.33 0.27 0.00 -0.33 -0.07 12 1 0.00 -0.33 0.16 0.00 -0.30 0.35 0.00 -0.48 0.29 13 1 0.00 0.33 0.16 0.00 0.30 0.35 0.00 -0.48 -0.29 25 26 27 A" A' A' Frequencies -- 1651.8156 1684.6106 1717.4982 Red. masses -- 6.3307 2.8983 1.4129 Frc consts -- 10.1772 4.8461 2.4555 IR Inten -- 10.3870 72.1128 166.2141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.18 0.00 0.15 0.03 0.00 -0.04 -0.01 2 7 0.00 0.00 -0.22 0.00 -0.06 0.00 0.00 0.01 0.00 3 6 0.00 -0.11 0.18 0.00 0.15 -0.03 0.00 -0.04 0.01 4 6 0.00 -0.09 -0.23 0.00 -0.20 -0.06 0.00 0.07 0.02 5 6 0.00 0.00 0.46 -0.01 0.18 0.00 -0.01 -0.10 0.00 6 6 0.00 0.09 -0.23 0.00 -0.20 0.06 0.00 0.07 -0.02 7 1 0.00 -0.21 -0.10 0.00 0.25 -0.17 0.00 -0.06 0.05 8 7 0.00 0.00 -0.07 -0.01 0.03 0.00 -0.02 0.11 0.00 9 1 0.08 0.33 0.08 0.13 -0.44 -0.29 0.24 -0.50 -0.41 10 1 -0.08 -0.33 0.08 0.13 -0.44 0.29 0.24 -0.50 0.41 11 1 0.00 0.21 -0.10 0.00 0.25 0.17 0.00 -0.06 -0.05 12 1 0.00 0.29 -0.07 0.00 -0.09 0.14 0.00 0.03 -0.04 13 1 0.00 -0.29 -0.07 0.00 -0.09 -0.14 0.00 0.03 0.04 28 29 30 A" A' A" Frequencies -- 3211.7276 3212.1213 3231.0978 Red. masses -- 1.0876 1.0892 1.0953 Frc consts -- 6.6096 6.6210 6.7375 IR Inten -- 16.6447 17.9926 29.9376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.05 0.00 -0.03 0.04 0.00 -0.02 0.02 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.05 0.00 -0.03 -0.04 0.00 0.02 0.02 4 6 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.03 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 0.03 0.05 7 1 0.00 0.13 0.26 0.00 0.16 0.32 0.00 -0.30 -0.57 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.13 0.26 0.00 0.16 -0.32 0.00 0.30 -0.57 12 1 0.00 -0.35 -0.54 0.00 0.33 0.51 0.00 -0.16 -0.24 13 1 0.00 0.35 -0.54 0.00 0.33 -0.51 0.00 0.16 -0.24 31 32 33 A' A' A" Frequencies -- 3232.9851 3578.2613 3690.4672 Red. masses -- 1.0975 1.0485 1.0980 Frc consts -- 6.7588 7.9094 8.8108 IR Inten -- 0.0401 26.2843 17.3791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.28 0.54 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 0.00 0.08 9 1 0.00 0.01 0.00 0.23 -0.30 0.59 -0.25 0.31 -0.58 10 1 0.00 0.01 0.00 0.23 -0.30 -0.59 0.25 -0.31 -0.58 11 1 0.00 0.28 -0.54 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.19 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.19 0.30 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 94.05310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 303.656796 695.141139 997.081435 X 0.000202 0.000000 1.000000 Y 1.000000 0.000000 -0.000202 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28524 0.12460 0.08687 Rotational constants (GHZ): 5.94336 2.59622 1.81002 Zero-point vibrational energy 279702.4 (Joules/Mol) 66.85049 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 308.75 453.07 549.47 554.71 744.23 (Kelvin) 760.46 922.61 964.01 987.41 1125.16 1192.93 1236.99 1312.90 1357.79 1462.92 1584.04 1588.51 1676.12 1829.26 1954.26 2018.53 2021.63 2157.91 2244.81 2376.59 2423.78 2471.09 4620.95 4621.52 4648.82 4651.54 5148.31 5309.75 Zero-point correction= 0.106533 (Hartree/Particle) Thermal correction to Energy= 0.112223 Thermal correction to Enthalpy= 0.113168 Thermal correction to Gibbs Free Energy= 0.077423 Sum of electronic and zero-point Energies= -302.572103 Sum of electronic and thermal Energies= -302.566413 Sum of electronic and thermal Enthalpies= -302.565469 Sum of electronic and thermal Free Energies= -302.601214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.421 22.181 75.232 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.535 Rotational 0.889 2.981 26.845 Vibrational 68.644 16.219 8.851 Vibration 1 0.645 1.819 2.004 Vibration 2 0.702 1.645 1.336 Vibration 3 0.751 1.509 1.032 Vibration 4 0.754 1.501 1.017 Vibration 5 0.872 1.212 0.616 Vibration 6 0.884 1.187 0.590 Q Log10(Q) Ln(Q) Total Bot 0.244424D-35 -35.611856 -81.999328 Total V=0 0.245377D+14 13.389833 30.831230 Vib (Bot) 0.415135D-48 -48.381810 -111.403235 Vib (Bot) 1 0.923825D+00 -0.034410 -0.079233 Vib (Bot) 2 0.598772D+00 -0.222739 -0.512874 Vib (Bot) 3 0.472805D+00 -0.325318 -0.749073 Vib (Bot) 4 0.467143D+00 -0.330550 -0.761120 Vib (Bot) 5 0.312835D+00 -0.504684 -1.162078 Vib (Bot) 6 0.302989D+00 -0.518572 -1.194057 Vib (V=0) 0.416753D+01 0.619879 1.427323 Vib (V=0) 1 0.155045D+01 0.190459 0.438547 Vib (V=0) 2 0.128008D+01 0.107238 0.246924 Vib (V=0) 3 0.118815D+01 0.074870 0.172394 Vib (V=0) 4 0.118427D+01 0.073450 0.169125 Vib (V=0) 5 0.108980D+01 0.037347 0.085996 Vib (V=0) 6 0.108464D+01 0.035285 0.081247 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.358521D+08 7.554515 17.394913 Rotational 0.164225D+06 5.215440 12.008994 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035611 -0.000031785 0.000054057 2 7 0.000148437 -0.000011550 -0.000090191 3 6 -0.000064385 -0.000031785 0.000006701 4 6 -0.000033457 0.000074460 -0.000052586 5 6 -0.000124009 -0.000086506 0.000075349 6 6 0.000031258 0.000074460 0.000053922 7 1 0.000006740 -0.000033924 -0.000007706 8 7 0.000087765 0.000126376 -0.000053327 9 1 -0.000011833 -0.000038732 0.000019460 10 1 -0.000022723 -0.000038732 0.000001537 11 1 0.000009945 -0.000033924 -0.000002431 12 1 -0.000005240 0.000015820 -0.000017495 13 1 0.000013113 0.000015820 0.000012711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148437 RMS 0.000056007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096513 RMS 0.000030735 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00538 0.01354 0.01551 0.01675 0.02015 Eigenvalues --- 0.02241 0.02561 0.02991 0.03336 0.03597 Eigenvalues --- 0.11495 0.11803 0.13394 0.13802 0.14201 Eigenvalues --- 0.15322 0.19500 0.19901 0.22558 0.22753 Eigenvalues --- 0.34429 0.36353 0.36386 0.36825 0.36831 Eigenvalues --- 0.41250 0.43113 0.46882 0.47560 0.48098 Eigenvalues --- 0.49866 0.51442 0.54797 Angle between quadratic step and forces= 58.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00050311 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000065 ClnCor: largest displacement from symmetrization is 3.03D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54301 -0.00010 0.00000 -0.00022 -0.00022 2.54279 R2 2.62947 -0.00003 0.00000 -0.00002 -0.00002 2.62945 R3 2.05796 -0.00002 0.00000 -0.00005 -0.00005 2.05791 R4 2.54301 -0.00010 0.00000 -0.00022 -0.00022 2.54279 R5 2.62947 -0.00003 0.00000 -0.00002 -0.00002 2.62945 R6 2.05796 -0.00002 0.00000 -0.00005 -0.00005 2.05791 R7 2.64790 -0.00006 0.00000 -0.00017 -0.00017 2.64773 R8 2.05588 0.00001 0.00000 0.00002 0.00002 2.05590 R9 2.64790 -0.00006 0.00000 -0.00017 -0.00017 2.64773 R10 2.63309 0.00006 0.00000 0.00058 0.00058 2.63368 R11 2.05588 0.00001 0.00000 0.00002 0.00002 2.05590 R12 1.91610 0.00001 0.00000 0.00014 0.00014 1.91625 R13 1.91610 0.00001 0.00000 0.00014 0.00014 1.91625 A1 2.17244 -0.00003 0.00000 -0.00021 -0.00021 2.17223 A2 2.02075 0.00001 0.00000 0.00005 0.00005 2.02080 A3 2.08999 0.00002 0.00000 0.00016 0.00016 2.09015 A4 2.01888 0.00006 0.00000 0.00035 0.00035 2.01924 A5 2.17244 -0.00003 0.00000 -0.00021 -0.00021 2.17223 A6 2.02075 0.00001 0.00000 0.00005 0.00005 2.02080 A7 2.08999 0.00002 0.00000 0.00016 0.00016 2.09015 A8 2.07952 -0.00001 0.00000 -0.00005 -0.00006 2.07946 A9 2.09775 0.00001 0.00000 0.00011 0.00011 2.09786 A10 2.10591 0.00000 0.00000 -0.00006 -0.00006 2.10585 A11 2.04343 0.00002 0.00000 0.00016 0.00016 2.04359 A12 2.11864 -0.00001 0.00000 -0.00011 -0.00011 2.11853 A13 2.11864 -0.00001 0.00000 -0.00011 -0.00011 2.11853 A14 2.07952 -0.00001 0.00000 -0.00005 -0.00006 2.07946 A15 2.09775 0.00001 0.00000 0.00011 0.00011 2.09786 A16 2.10591 0.00000 0.00000 -0.00006 -0.00006 2.10585 A17 1.99913 -0.00005 0.00000 -0.00113 -0.00113 1.99800 A18 1.99913 -0.00005 0.00000 -0.00113 -0.00113 1.99800 A19 1.94174 0.00002 0.00000 -0.00089 -0.00089 1.94085 D1 0.00116 0.00000 0.00000 -0.00022 -0.00022 0.00094 D2 -3.13992 0.00001 0.00000 0.00030 0.00030 -3.13961 D3 0.00823 0.00001 0.00000 0.00069 0.00069 0.00892 D4 -3.13791 -0.00001 0.00000 -0.00088 -0.00088 -3.13879 D5 -3.13389 0.00000 0.00000 0.00014 0.00014 -3.13375 D6 0.00315 -0.00002 0.00000 -0.00143 -0.00143 0.00172 D7 -0.00116 0.00000 0.00000 0.00022 0.00022 -0.00094 D8 3.13992 -0.00001 0.00000 -0.00030 -0.00030 3.13961 D9 -0.00823 -0.00001 0.00000 -0.00069 -0.00069 -0.00892 D10 3.13791 0.00001 0.00000 0.00088 0.00088 3.13879 D11 3.13389 0.00000 0.00000 -0.00014 -0.00014 3.13375 D12 -0.00315 0.00002 0.00000 0.00143 0.00143 -0.00172 D13 0.01694 0.00001 0.00000 0.00110 0.00110 0.01804 D14 3.08393 0.00001 0.00000 0.00020 0.00020 3.08413 D15 -3.12922 -0.00001 0.00000 -0.00048 -0.00048 -3.12970 D16 -0.06223 -0.00002 0.00000 -0.00138 -0.00138 -0.06361 D17 -0.01694 -0.00001 0.00000 -0.00110 -0.00110 -0.01804 D18 3.12922 0.00001 0.00000 0.00048 0.00048 3.12970 D19 -3.08393 -0.00001 0.00000 -0.00020 -0.00020 -3.08413 D20 0.06223 0.00002 0.00000 0.00138 0.00138 0.06361 D21 0.47278 0.00004 0.00000 0.00223 0.00223 0.47501 D22 2.74664 -0.00003 0.00000 -0.00130 -0.00130 2.74534 D23 -2.74664 0.00003 0.00000 0.00130 0.00130 -2.74534 D24 -0.47278 -0.00004 0.00000 -0.00223 -0.00223 -0.47501 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001668 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-3.323061D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3457 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3915 -DE/DX = 0.0 ! ! R3 R(1,13) 1.089 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3457 -DE/DX = -0.0001 ! ! R5 R(3,4) 1.3915 -DE/DX = 0.0 ! ! R6 R(3,12) 1.089 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4012 -DE/DX = -0.0001 ! ! R8 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4012 -DE/DX = -0.0001 ! ! R10 R(5,8) 1.3934 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.0879 -DE/DX = 0.0 ! ! R12 R(8,9) 1.014 -DE/DX = 0.0 ! ! R13 R(8,10) 1.014 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.4719 -DE/DX = 0.0 ! ! A2 A(2,1,13) 115.7803 -DE/DX = 0.0 ! ! A3 A(6,1,13) 119.7477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.6735 -DE/DX = 0.0001 ! ! A5 A(2,3,4) 124.4719 -DE/DX = 0.0 ! ! A6 A(2,3,12) 115.7803 -DE/DX = 0.0 ! ! A7 A(4,3,12) 119.7477 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.1476 -DE/DX = 0.0 ! ! A9 A(3,4,11) 120.1924 -DE/DX = 0.0 ! ! A10 A(5,4,11) 120.6595 -DE/DX = 0.0 ! ! A11 A(4,5,6) 117.08 -DE/DX = 0.0 ! ! A12 A(4,5,8) 121.389 -DE/DX = 0.0 ! ! A13 A(6,5,8) 121.389 -DE/DX = 0.0 ! ! A14 A(1,6,5) 119.1476 -DE/DX = 0.0 ! ! A15 A(1,6,7) 120.1924 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.6595 -DE/DX = 0.0 ! ! A17 A(5,8,9) 114.5416 -DE/DX = 0.0 ! ! A18 A(5,8,10) 114.5416 -DE/DX = 0.0 ! ! A19 A(9,8,10) 111.2535 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0664 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) -179.9041 -DE/DX = 0.0 ! ! D3 D(2,1,6,5) 0.4716 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) -179.7888 -DE/DX = 0.0 ! ! D5 D(13,1,6,5) -179.559 -DE/DX = 0.0 ! ! D6 D(13,1,6,7) 0.1806 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -0.0664 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) 179.9041 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -0.4716 -DE/DX = 0.0 ! ! D10 D(2,3,4,11) 179.7888 -DE/DX = 0.0 ! ! D11 D(12,3,4,5) 179.559 -DE/DX = 0.0 ! ! D12 D(12,3,4,11) -0.1806 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.9707 -DE/DX = 0.0 ! ! D14 D(3,4,5,8) 176.696 -DE/DX = 0.0 ! ! D15 D(11,4,5,6) -179.2909 -DE/DX = 0.0 ! ! D16 D(11,4,5,8) -3.5657 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -0.9707 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.2909 -DE/DX = 0.0 ! ! D19 D(8,5,6,1) -176.696 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) 3.5657 -DE/DX = 0.0 ! ! D21 D(4,5,8,9) 27.0883 -DE/DX = 0.0 ! ! D22 D(4,5,8,10) 157.3707 -DE/DX = 0.0 ! ! D23 D(6,5,8,9) -157.3707 -DE/DX = 0.0 ! ! D24 D(6,5,8,10) -27.0883 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-5\Freq\RMP2-FC\6-31G(d)\C5H6N2\ZDANOVSKAIA\19-Mar-2 019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G( d) Freq\\4-aminopyridine\\0,1\C,-0.0646866484,0.0056357236,-0.02778166 64\N,-0.0853028077,0.0154004409,1.3177300336\C,1.1183948169,0.00563572 38,1.9193435219\C,2.3355648501,-0.0146455967,1.2453735025\C,2.33962281 07,-0.0361402012,-0.1556649854\C,1.0942715648,-0.0146455969,-0.7975571 771\H,1.0297727982,-0.0180207149,-1.8835638794\N,3.5297171963,0.011610 2463,-0.8787713465\H,4.33535578,-0.361472792,-0.3890088318\H,3.4662100 329,-0.3614727921,-1.8194560378\H,3.2697260836,-0.0180207146,1.8029696 271\H,1.1037616085,0.0151559232,3.0082299431\H,-1.0378618545,0.0151559 229,-0.5164715345\\Version=EM64L-G09RevD.01\State=1-A'\HF=-301.7262706 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Job cpu time: 0 days 0 hours 18 minutes 23.4 seconds. File lengths (MBytes): RWF= 1359 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 19 20:02:25 2019.