Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350619/Gau-12384.inp" -scrdir="/scratch/webmo-13362/350619/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12385. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 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 + H (ringN) --------------------------- Symbolic Z-matrix: Charge = 1 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 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.35713 B2 1.35713 B3 1.37244 B4 1.41872 B5 1.37244 B6 1.08553 B7 1.33974 B8 1.01268 B9 1.01268 B10 1.08553 B11 1.08435 B12 1.01805 B13 1.08435 A1 121.85194 A2 120.22211 A3 120.0441 A4 120.22211 A5 119.02926 A6 121.19218 A7 121.60476 A8 121.60476 A9 120.92664 A10 122.97908 A11 119.07403 A12 116.79881 D1 0. D2 0. D3 0. D4 -180. D5 -180. D6 -180. D7 0. D8 -180. D9 -180. D10 -180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3571 estimate D2E/DX2 ! ! R2 R(1,6) 1.3724 estimate D2E/DX2 ! ! R3 R(1,14) 1.0844 estimate D2E/DX2 ! ! R4 R(2,3) 1.3571 estimate D2E/DX2 ! ! R5 R(2,13) 1.018 estimate D2E/DX2 ! ! R6 R(3,4) 1.3724 estimate D2E/DX2 ! ! R7 R(3,12) 1.0844 estimate D2E/DX2 ! ! R8 R(4,5) 1.4187 estimate D2E/DX2 ! ! R9 R(4,11) 1.0855 estimate D2E/DX2 ! ! R10 R(5,6) 1.4187 estimate D2E/DX2 ! ! R11 R(5,8) 1.3397 estimate D2E/DX2 ! ! R12 R(6,7) 1.0855 estimate D2E/DX2 ! ! R13 R(8,9) 1.0127 estimate D2E/DX2 ! ! R14 R(8,10) 1.0127 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2221 estimate D2E/DX2 ! ! A2 A(2,1,14) 116.7988 estimate D2E/DX2 ! ! A3 A(6,1,14) 122.9791 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.8519 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.074 estimate D2E/DX2 ! ! A6 A(3,2,13) 119.074 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.2221 estimate D2E/DX2 ! ! A8 A(2,3,12) 116.7988 estimate D2E/DX2 ! ! A9 A(4,3,12) 122.9791 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0441 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0293 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.9266 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.6156 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.1922 estimate D2E/DX2 ! ! A15 A(6,5,8) 121.1922 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0441 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.0293 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.9266 estimate D2E/DX2 ! ! A19 A(5,8,9) 121.6048 estimate D2E/DX2 ! ! A20 A(5,8,10) 121.6048 estimate D2E/DX2 ! ! A21 A(9,8,10) 116.7905 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) -180.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 73 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 1.357129 3 6 0 1.152765 0.000000 2.073321 4 6 0 2.365387 0.000000 1.430567 5 6 0 2.417823 0.000000 0.012821 6 6 0 1.185897 0.000000 -0.690821 7 1 0 1.163299 0.000000 -1.776116 8 7 0 3.588746 0.000000 -0.638212 9 1 0 4.471686 0.000000 -0.142300 10 1 0 3.633461 0.000000 -1.649899 11 1 0 3.275327 0.000000 2.022501 12 1 0 1.057256 0.000000 3.153457 13 1 0 -0.889765 0.000000 1.851837 14 1 0 -0.967886 0.000000 -0.488889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357129 0.000000 3 C 2.372241 1.357129 0.000000 4 C 2.764341 2.366527 1.372438 0.000000 5 C 2.417857 2.766412 2.417857 1.418716 0.000000 6 C 1.372438 2.366527 2.764341 2.427239 1.418716 7 H 2.123170 3.342228 3.849452 3.424593 2.184978 8 N 3.645053 4.106152 3.645053 2.403425 1.339740 9 H 4.473949 4.716382 3.990515 2.628764 2.059712 10 H 3.990515 4.716382 4.473949 3.331259 2.059712 11 H 3.849452 3.342228 2.123170 1.085530 2.184978 12 H 3.325971 2.084367 1.084350 2.163228 3.422680 13 H 2.054503 1.018046 2.054503 3.282298 3.784458 14 H 1.084350 2.084367 3.325971 3.846430 3.422680 6 7 8 9 10 6 C 0.000000 7 H 1.085530 0.000000 8 N 2.403425 2.679109 0.000000 9 H 3.331259 3.689821 1.012675 0.000000 10 H 2.628764 2.473385 1.012675 1.724957 0.000000 11 H 3.424593 4.346281 2.679109 2.473385 3.689821 12 H 3.846430 4.930714 4.559078 4.745560 5.450602 13 H 3.282298 4.168587 5.124198 5.720291 5.720291 14 H 2.163228 2.489759 4.559078 5.450602 4.745560 11 12 13 14 11 H 0.000000 12 H 2.489759 0.000000 13 H 4.168587 2.342030 0.000000 14 H 4.930714 4.167479 2.342030 0.000000 Stoichiometry C5H7N2(1+) Framework group C2V[C2(HNCN),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.186121 -1.126234 2 7 0 0.000000 0.000000 -1.785716 3 6 0 0.000000 1.186121 -1.126234 4 6 0 0.000000 1.213619 0.245928 5 6 0 0.000000 0.000000 0.980696 6 6 0 0.000000 -1.213619 0.245928 7 1 0 0.000000 -2.173140 0.753565 8 7 0 0.000000 0.000000 2.320436 9 1 0 0.000000 0.862478 2.851135 10 1 0 0.000000 -0.862478 2.851135 11 1 0 0.000000 2.173140 0.753565 12 1 0 0.000000 2.083740 -1.734589 13 1 0 0.000000 0.000000 -2.803762 14 1 0 0.000000 -2.083740 -1.734589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6858037 2.5917724 1.7802686 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5671343874 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 119 RedAO= T EigKep= 8.28D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (B1) Virtual (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=32487587. 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. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. SCF Done: E(RHF) = -302.122850519 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 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 = 0.4358515264D-01 E2= -0.1248665746D+00 alpha-beta T2 = 0.2341255621D+00 E2= -0.6920308758D+00 beta-beta T2 = 0.4358515264D-01 E2= -0.1248665746D+00 ANorm= 0.1149476345D+01 E2 = -0.9417640251D+00 EUMP2 = -0.30306461454414D+03 IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32425962. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.84D-03 Max=1.64D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.67D-03 Max=2.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.02D-04 Max=4.61D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.98D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.33D-05 Max=3.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.88D-06 Max=2.60D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-06 Max=4.43D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.76D-07 Max=7.64D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-07 Max=2.40D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-08 Max=8.00D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-08 Max=1.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-09 Max=5.24D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.74D-10 Max=8.19D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.84D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.58D-11 Max=2.04D-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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.83107 -15.76756 -11.50777 -11.49325 -11.49322 Alpha occ. eigenvalues -- -11.42081 -11.42081 -1.50090 -1.42538 -1.25327 Alpha occ. eigenvalues -- -1.24116 -1.06794 -1.05971 -0.95887 -0.91225 Alpha occ. eigenvalues -- -0.90289 -0.82487 -0.82432 -0.79368 -0.77327 Alpha occ. eigenvalues -- -0.75135 -0.70680 -0.69006 -0.54896 -0.51483 Alpha virt. eigenvalues -- -0.06946 -0.04454 0.03596 0.06867 0.09913 Alpha virt. eigenvalues -- 0.11029 0.14183 0.15425 0.16047 0.17691 Alpha virt. eigenvalues -- 0.22138 0.28989 0.30788 0.31257 0.37182 Alpha virt. eigenvalues -- 0.45877 0.46829 0.54242 0.55364 0.56425 Alpha virt. eigenvalues -- 0.59753 0.61725 0.62590 0.64306 0.64746 Alpha virt. eigenvalues -- 0.65031 0.71438 0.73336 0.75989 0.76641 Alpha virt. eigenvalues -- 0.83422 0.88389 0.89812 0.90092 0.93484 Alpha virt. eigenvalues -- 0.93846 0.97902 0.98902 0.99480 0.99998 Alpha virt. eigenvalues -- 1.06962 1.08726 1.09723 1.17746 1.20408 Alpha virt. eigenvalues -- 1.25784 1.27957 1.28658 1.39442 1.47978 Alpha virt. eigenvalues -- 1.49164 1.50754 1.52549 1.55930 1.57714 Alpha virt. eigenvalues -- 1.57994 1.68391 1.76817 1.78623 1.87529 Alpha virt. eigenvalues -- 1.89888 2.04289 2.06665 2.07036 2.12451 Alpha virt. eigenvalues -- 2.18801 2.19335 2.26385 2.28132 2.29782 Alpha virt. eigenvalues -- 2.37163 2.40427 2.42280 2.44285 2.53445 Alpha virt. eigenvalues -- 2.61940 2.65002 2.75603 2.75851 2.81219 Alpha virt. eigenvalues -- 2.83109 2.89413 2.92762 3.00734 3.01771 Alpha virt. eigenvalues -- 3.30850 3.59975 4.07758 4.25053 4.33243 Alpha virt. eigenvalues -- 4.34440 4.48780 4.53557 4.86243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655297 0.326158 -0.053035 -0.018667 -0.036125 0.604933 2 N 0.326158 6.955225 0.326158 -0.037030 -0.032893 -0.037030 3 C -0.053035 0.326158 4.655297 0.604933 -0.036125 -0.018667 4 C -0.018667 -0.037030 0.604933 5.004858 0.498079 -0.032872 5 C -0.036125 -0.032893 -0.036125 0.498079 4.371573 0.498079 6 C 0.604933 -0.037030 -0.018667 -0.032872 0.498079 5.004858 7 H -0.018802 0.002303 -0.000027 0.002332 -0.024863 0.373912 8 N 0.002235 0.000072 0.002235 -0.058126 0.354217 -0.058126 9 H -0.000085 0.000003 0.000108 0.000256 -0.026655 0.002197 10 H 0.000108 0.000003 -0.000085 0.002197 -0.026655 0.000256 11 H -0.000027 0.002303 -0.018802 0.373912 -0.024863 0.002332 12 H 0.001891 -0.033693 0.380378 -0.018283 0.001473 -0.000135 13 H -0.018732 0.320821 -0.018732 0.002128 0.000000 0.002128 14 H 0.380378 -0.033693 0.001891 -0.000135 0.001473 -0.018283 7 8 9 10 11 12 1 C -0.018802 0.002235 -0.000085 0.000108 -0.000027 0.001891 2 N 0.002303 0.000072 0.000003 0.000003 0.002303 -0.033693 3 C -0.000027 0.002235 0.000108 -0.000085 -0.018802 0.380378 4 C 0.002332 -0.058126 0.000256 0.002197 0.373912 -0.018283 5 C -0.024863 0.354217 -0.026655 -0.026655 -0.024863 0.001473 6 C 0.373912 -0.058126 0.002197 0.000256 0.002332 -0.000135 7 H 0.386326 -0.001643 -0.000050 0.002279 -0.000059 0.000005 8 N -0.001643 7.031151 0.326787 0.326787 -0.001643 -0.000051 9 H -0.000050 0.326787 0.270373 -0.011484 0.002279 -0.000003 10 H 0.002279 0.326787 -0.011484 0.270373 -0.000050 0.000001 11 H -0.000059 -0.001643 0.002279 -0.000050 0.386326 -0.000609 12 H 0.000005 -0.000051 -0.000003 0.000001 -0.000609 0.365612 13 H -0.000064 0.000004 0.000000 0.000000 -0.000064 -0.001703 14 H -0.000609 -0.000051 0.000001 -0.000003 0.000005 -0.000048 13 14 1 C -0.018732 0.380378 2 N 0.320821 -0.033693 3 C -0.018732 0.001891 4 C 0.002128 -0.000135 5 C 0.000000 0.001473 6 C 0.002128 -0.018283 7 H -0.000064 -0.000609 8 N 0.000004 -0.000051 9 H 0.000000 0.000001 10 H 0.000000 -0.000003 11 H -0.000064 0.000005 12 H -0.001703 -0.000048 13 H 0.259232 -0.001703 14 H -0.001703 0.365612 Mulliken charges: 1 1 C 0.174474 2 N -0.758708 3 C 0.174474 4 C -0.323582 5 C 0.483285 6 C -0.323582 7 H 0.278961 8 N -0.923844 9 H 0.436272 10 H 0.436272 11 H 0.278961 12 H 0.305165 13 H 0.456687 14 H 0.305165 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.479638 2 N -0.302021 3 C 0.479638 4 C -0.044621 5 C 0.483285 6 C -0.044621 8 N -0.051299 Electronic spatial extent (au): = 657.1817 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0087 Tot= 1.0087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8388 YY= -25.9025 ZZ= -11.2112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8546 YY= 1.0816 ZZ= 15.7730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9058 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8996 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3512 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.4684 YYYY= -218.8836 ZZZZ= -269.5057 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6641 XXZZ= -101.8697 YYZZ= -82.2196 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.855671343874D+02 E-N=-1.265289308451D+03 KE= 3.012793610647D+02 Symmetry A1 KE= 2.096448061018D+02 Symmetry A2 KE= 2.164063725520D+00 Symmetry B1 KE= 7.976220623874D+00 Symmetry B2 KE= 8.149427061352D+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 0.000016572 0.000000000 -0.000003197 2 7 0.000016855 0.000000000 -0.000009371 3 6 0.000011461 0.000000000 -0.000012389 4 6 -0.000008938 0.000000000 0.000035749 5 6 0.000002731 0.000000000 -0.000001519 6 6 -0.000035083 0.000000000 -0.000011273 7 1 0.000017182 0.000000000 0.000014431 8 7 -0.000037045 0.000000000 0.000020597 9 1 0.000016085 0.000000000 0.000001829 10 1 0.000006936 0.000000000 -0.000014628 11 1 -0.000003190 0.000000000 -0.000022210 12 1 -0.000006536 0.000000000 -0.000014003 13 1 -0.000005475 0.000000000 0.000003044 14 1 0.000008445 0.000000000 0.000012942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037045 RMS 0.000013373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023458 RMS 0.000008961 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01896 0.02091 0.02103 0.02159 0.02259 Eigenvalues --- 0.02285 0.02314 0.02367 0.02381 0.02489 Eigenvalues --- 0.02489 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23444 0.25000 0.35334 0.35334 0.35474 Eigenvalues --- 0.35474 0.40462 0.41450 0.44651 0.45528 Eigenvalues --- 0.45528 0.47132 0.50507 0.51204 0.53154 Eigenvalues --- 0.57263 RFO step: Lambda=-1.83238290D-08 EMin= 1.89597900D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56460 -0.00001 0.00000 -0.00003 -0.00003 2.56458 R2 2.59353 -0.00002 0.00000 -0.00005 -0.00005 2.59348 R3 2.04912 -0.00001 0.00000 -0.00004 -0.00004 2.04909 R4 2.56460 -0.00001 0.00000 -0.00003 -0.00003 2.56458 R5 1.92383 0.00001 0.00000 0.00001 0.00001 1.92384 R6 2.59353 -0.00002 0.00000 -0.00005 -0.00005 2.59348 R7 2.04912 -0.00001 0.00000 -0.00004 -0.00004 2.04909 R8 2.68098 -0.00001 0.00000 -0.00001 -0.00001 2.68097 R9 2.05135 -0.00001 0.00000 -0.00004 -0.00004 2.05131 R10 2.68098 -0.00001 0.00000 -0.00001 -0.00001 2.68097 R11 2.53174 -0.00002 0.00000 -0.00003 -0.00003 2.53171 R12 2.05135 -0.00001 0.00000 -0.00004 -0.00004 2.05131 R13 1.91368 0.00001 0.00000 0.00003 0.00003 1.91371 R14 1.91368 0.00001 0.00000 0.00003 0.00003 1.91371 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.03852 -0.00001 0.00000 -0.00005 -0.00005 2.03847 A3 2.14639 0.00001 0.00000 0.00005 0.00005 2.14644 A4 2.12672 0.00001 0.00000 0.00002 0.00002 2.12674 A5 2.07823 0.00000 0.00000 -0.00001 -0.00001 2.07822 A6 2.07823 0.00000 0.00000 -0.00001 -0.00001 2.07822 A7 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A8 2.03852 -0.00001 0.00000 -0.00005 -0.00005 2.03847 A9 2.14639 0.00001 0.00000 0.00005 0.00005 2.14644 A10 2.09516 -0.00001 0.00000 -0.00004 -0.00004 2.09513 A11 2.07745 0.00002 0.00000 0.00013 0.00013 2.07758 A12 2.11057 -0.00001 0.00000 -0.00009 -0.00009 2.11048 A13 2.05278 0.00001 0.00000 0.00005 0.00005 2.05283 A14 2.11520 0.00000 0.00000 -0.00002 -0.00002 2.11518 A15 2.11520 0.00000 0.00000 -0.00002 -0.00002 2.11518 A16 2.09516 -0.00001 0.00000 -0.00004 -0.00004 2.09513 A17 2.07745 0.00002 0.00000 0.00013 0.00013 2.07758 A18 2.11057 -0.00001 0.00000 -0.00009 -0.00009 2.11048 A19 2.12240 0.00000 0.00000 0.00003 0.00003 2.12243 A20 2.12240 0.00000 0.00000 0.00003 0.00003 2.12243 A21 2.03838 -0.00001 0.00000 -0.00005 -0.00005 2.03833 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000201 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-9.161915D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3571 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3724 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3571 -DE/DX = 0.0 ! ! R5 R(2,13) 1.018 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3724 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0844 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4187 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4187 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3397 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0127 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0127 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2221 -DE/DX = 0.0 ! ! A2 A(2,1,14) 116.7988 -DE/DX = 0.0 ! ! A3 A(6,1,14) 122.9791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8519 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.074 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.074 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2221 -DE/DX = 0.0 ! ! A8 A(2,3,12) 116.7988 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.9791 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0441 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.0293 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.9266 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.6156 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.1922 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.1922 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0441 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0293 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.9266 -DE/DX = 0.0 ! ! A19 A(5,8,9) 121.6048 -DE/DX = 0.0 ! ! A20 A(5,8,10) 121.6048 -DE/DX = 0.0 ! ! A21 A(9,8,10) 116.7905 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.357129 3 6 0 1.152765 0.000000 2.073321 4 6 0 2.365387 0.000000 1.430567 5 6 0 2.417823 0.000000 0.012821 6 6 0 1.185897 0.000000 -0.690821 7 1 0 1.163299 0.000000 -1.776116 8 7 0 3.588746 0.000000 -0.638212 9 1 0 4.471686 0.000000 -0.142300 10 1 0 3.633461 0.000000 -1.649899 11 1 0 3.275327 0.000000 2.022501 12 1 0 1.057256 0.000000 3.153457 13 1 0 -0.889765 0.000000 1.851837 14 1 0 -0.967886 0.000000 -0.488889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357129 0.000000 3 C 2.372241 1.357129 0.000000 4 C 2.764341 2.366527 1.372438 0.000000 5 C 2.417857 2.766412 2.417857 1.418716 0.000000 6 C 1.372438 2.366527 2.764341 2.427239 1.418716 7 H 2.123170 3.342228 3.849452 3.424593 2.184978 8 N 3.645053 4.106152 3.645053 2.403425 1.339740 9 H 4.473949 4.716382 3.990515 2.628764 2.059712 10 H 3.990515 4.716382 4.473949 3.331259 2.059712 11 H 3.849452 3.342228 2.123170 1.085530 2.184978 12 H 3.325971 2.084367 1.084350 2.163228 3.422680 13 H 2.054503 1.018046 2.054503 3.282298 3.784458 14 H 1.084350 2.084367 3.325971 3.846430 3.422680 6 7 8 9 10 6 C 0.000000 7 H 1.085530 0.000000 8 N 2.403425 2.679109 0.000000 9 H 3.331259 3.689821 1.012675 0.000000 10 H 2.628764 2.473385 1.012675 1.724957 0.000000 11 H 3.424593 4.346281 2.679109 2.473385 3.689821 12 H 3.846430 4.930714 4.559078 4.745560 5.450602 13 H 3.282298 4.168587 5.124198 5.720291 5.720291 14 H 2.163228 2.489759 4.559078 5.450602 4.745560 11 12 13 14 11 H 0.000000 12 H 2.489759 0.000000 13 H 4.168587 2.342030 0.000000 14 H 4.930714 4.167479 2.342030 0.000000 Stoichiometry C5H7N2(1+) Framework group C2V[C2(HNCN),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.186121 -1.126234 2 7 0 0.000000 0.000000 -1.785716 3 6 0 0.000000 1.186121 -1.126234 4 6 0 0.000000 1.213619 0.245928 5 6 0 0.000000 0.000000 0.980696 6 6 0 0.000000 -1.213619 0.245928 7 1 0 0.000000 -2.173140 0.753565 8 7 0 0.000000 0.000000 2.320436 9 1 0 0.000000 0.862478 2.851135 10 1 0 0.000000 -0.862478 2.851135 11 1 0 0.000000 2.173140 0.753565 12 1 0 0.000000 2.083740 -1.734589 13 1 0 0.000000 0.000000 -2.803762 14 1 0 0.000000 -2.083740 -1.734589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6858037 2.5917724 1.7802686 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.35712892 B2=1.35712892 B3=1.37243758 B4=1.41871613 B5=1.37243758 B6=1.08553028 B7=1.33974 B8=1.01267505 B9=1.01267505 B10=1.08553028 B11=1.08435018 B12=1.018046 B13=1.08435018 A1=121.85193627 A2=120.22211372 A3=120.04409821 A4=120.22211372 A5=119.02926472 A6=121.19218007 A7=121.60476302 A8=121.60476302 A9=120.92663708 A10=122.97908009 A11=119.07403187 A12=116.79880618 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=0. D8=180. D9=180. D10=180. D11=180. 1\1\GINC-COMPUTE-0-5\FOpt\RMP2-FC\6-31G(d)\C5H7N2(1+)\ZDANOVSKAIA\19-M ar-2019\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\4-aminopyridine + H (ringN)\\1,1\C,-0.0000000002,0.0000000002,0.0000000005\N,0.000000 0001,-0.0000000003,1.357128918\C,1.1527652257,-0.0000000004,2.07332109 45\C,2.3653874052,0.0000000001,1.4305673517\C,2.4178234936,0.000000000 6,0.0128205744\C,1.1858966823,0.0000000006,-0.6908212373\H,1.163298504 9,0.000000001,-1.7761162673\N,3.5887462771,0.000000001,-0.6382117576\H ,4.4716855934,0.000000001,-0.1422995511\H,3.6334611769,0.0000000014,-1 .6498991257\H,3.2753272911,0.,2.0225009491\H,1.0572562351,-0.000000000 8,3.1534568963\H,-0.8897646268,-0.0000000006,1.8518374917\H,-0.9678857 819,0.0000000002,-0.4888889759\\Version=EM64L-G09RevD.01\State=1-A1\HF =-302.1228505\MP2=-303.0646145\RMSD=5.294e-09\RMSF=1.337e-05\Dipole=-0 .1820381,0.,0.1012131\PG=C02V [C2(H1N1C1N1),SGV(C4H6)]\\@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 1 minutes 20.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 19 20:13:21 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-13362/350619/Gau-12385.chk" --------------------------- 4-aminopyridine + H (ringN) --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.0000000002,0. N,0,0.0000000003,-0.0000000003,1.3571289175 C,0,1.1527652259,-0.0000000004,2.073321094 C,0,2.3653874054,0.0000000001,1.4305673512 C,0,2.4178234938,0.0000000006,0.0128205739 C,0,1.1858966825,0.0000000006,-0.6908212378 H,0,1.1632985051,0.000000001,-1.7761162678 N,0,3.5887462772,0.000000001,-0.6382117581 H,0,4.4716855936,0.000000001,-0.1422995516 H,0,3.6334611771,0.0000000014,-1.6498991262 H,0,3.2753272913,0.,2.0225009486 H,0,1.0572562353,-0.0000000008,3.1534568958 H,0,-0.8897646266,-0.0000000007,1.8518374912 H,0,-0.9678857817,0.0000000002,-0.4888889764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3571 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3724 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3571 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.018 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3724 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0844 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4187 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4187 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.3397 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0855 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0127 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0127 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2221 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 116.7988 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 122.9791 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8519 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.074 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.074 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2221 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 116.7988 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 122.9791 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0441 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.0293 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.9266 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.6156 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.1922 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 121.1922 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.0441 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.0293 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.9266 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 121.6048 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 121.6048 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 116.7905 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 0.0 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 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.357129 3 6 0 1.152765 0.000000 2.073321 4 6 0 2.365387 0.000000 1.430567 5 6 0 2.417823 0.000000 0.012821 6 6 0 1.185897 0.000000 -0.690821 7 1 0 1.163299 0.000000 -1.776116 8 7 0 3.588746 0.000000 -0.638212 9 1 0 4.471686 0.000000 -0.142300 10 1 0 3.633461 0.000000 -1.649899 11 1 0 3.275327 0.000000 2.022501 12 1 0 1.057256 0.000000 3.153457 13 1 0 -0.889765 0.000000 1.851837 14 1 0 -0.967886 0.000000 -0.488889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.357129 0.000000 3 C 2.372241 1.357129 0.000000 4 C 2.764341 2.366527 1.372438 0.000000 5 C 2.417857 2.766412 2.417857 1.418716 0.000000 6 C 1.372438 2.366527 2.764341 2.427239 1.418716 7 H 2.123170 3.342228 3.849452 3.424593 2.184978 8 N 3.645053 4.106152 3.645053 2.403425 1.339740 9 H 4.473949 4.716382 3.990515 2.628764 2.059712 10 H 3.990515 4.716382 4.473949 3.331259 2.059712 11 H 3.849452 3.342228 2.123170 1.085530 2.184978 12 H 3.325971 2.084367 1.084350 2.163228 3.422680 13 H 2.054503 1.018046 2.054503 3.282298 3.784458 14 H 1.084350 2.084367 3.325971 3.846430 3.422680 6 7 8 9 10 6 C 0.000000 7 H 1.085530 0.000000 8 N 2.403425 2.679109 0.000000 9 H 3.331259 3.689821 1.012675 0.000000 10 H 2.628764 2.473385 1.012675 1.724957 0.000000 11 H 3.424593 4.346281 2.679109 2.473385 3.689821 12 H 3.846430 4.930714 4.559078 4.745560 5.450602 13 H 3.282298 4.168587 5.124198 5.720291 5.720291 14 H 2.163228 2.489759 4.559078 5.450602 4.745560 11 12 13 14 11 H 0.000000 12 H 2.489759 0.000000 13 H 4.168587 2.342030 0.000000 14 H 4.930714 4.167479 2.342030 0.000000 Stoichiometry C5H7N2(1+) Framework group C2V[C2(HNCN),SGV(C4H6)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.186121 -1.126234 2 7 0 0.000000 0.000000 -1.785716 3 6 0 0.000000 1.186121 -1.126234 4 6 0 0.000000 1.213619 0.245928 5 6 0 0.000000 0.000000 0.980696 6 6 0 0.000000 -1.213619 0.245928 7 1 0 0.000000 -2.173140 0.753565 8 7 0 0.000000 0.000000 2.320436 9 1 0 0.000000 0.862478 2.851135 10 1 0 0.000000 -0.862478 2.851135 11 1 0 0.000000 2.173140 0.753565 12 1 0 0.000000 2.083740 -1.734589 13 1 0 0.000000 0.000000 -2.803762 14 1 0 0.000000 -2.083740 -1.734589 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6858037 2.5917724 1.7802686 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 11 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 11 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 285.5671343874 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+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= 119 RedAO= T EigKep= 8.28D-04 NBF= 54 11 17 37 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 54 11 17 37 Initial guess from the checkpoint file: "/scratch/webmo-13362/350619/Gau-12385.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=32487587. 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. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. SCF Done: E(RHF) = -302.122850519 A.U. after 1 cycles NFock= 1 Conv=0.65D-09 -V/T= 2.0028 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 8 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 7 NFV= 0 NROrb= 112 NOA= 18 NOB= 18 NVA= 94 NVB= 94 Disk-based method using ON**2 memory for 18 occupieds at a time. Permanent disk used for amplitudes= 6833800 words. Estimated scratch disk usage= 35848811 words. Actual scratch disk usage= 32754283 words. GetIJB would need an additional 89634623 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 = 0.4358515269D-01 E2= -0.1248665747D+00 alpha-beta T2 = 0.2341255624D+00 E2= -0.6920308764D+00 beta-beta T2 = 0.4358515269D-01 E2= -0.1248665747D+00 ANorm= 0.1149476345D+01 E2 = -0.9417640258D+00 EUMP2 = -0.30306461454479D+03 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32425962. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 45. 42 vectors produced by pass 0 Test12= 5.22D-15 2.22D-09 XBig12= 3.20D+01 4.04D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.22D-15 2.22D-09 XBig12= 1.19D+00 2.81D-01. 42 vectors produced by pass 2 Test12= 5.22D-15 2.22D-09 XBig12= 1.48D-02 2.92D-02. 42 vectors produced by pass 3 Test12= 5.22D-15 2.22D-09 XBig12= 9.77D-05 1.84D-03. 42 vectors produced by pass 4 Test12= 5.22D-15 2.22D-09 XBig12= 6.09D-07 1.38D-04. 42 vectors produced by pass 5 Test12= 5.22D-15 2.22D-09 XBig12= 2.55D-09 8.03D-06. 35 vectors produced by pass 6 Test12= 5.22D-15 2.22D-09 XBig12= 1.39D-11 5.84D-07. 5 vectors produced by pass 7 Test12= 5.22D-15 2.22D-09 XBig12= 8.86D-14 5.63D-08. 1 vectors produced by pass 8 Test12= 5.22D-15 2.22D-09 XBig12= 3.81D-16 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 293 with 45 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 = 11045000 In DefCFB: NBatch= 1 ICI= 25 ICA= 94 LFMax= 19 Large arrays: LIAPS= 133113400 LIARS= 29363250 words. Semi-Direct transformation. ModeAB= 4 MOrb= 25 LenV= 33098055 LASXX= 17855800 LTotXX= 17855800 LenRXX= 36191550 LTotAB= 18335750 MaxLAS= 12759775 LenRXY= 0 NonZer= 54047350 LenScr= 82614272 LnRSAI= 12759775 LnScr1= 19901440 LExtra= 0 Total= 151467037 MaxDsk= -1 SrtSym= T ITran= 4 GetIJB would need an additional 503212 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 = 0.4358515269D-01 E2= -0.1248665747D+00 alpha-beta T2 = 0.2341255624D+00 E2= -0.6920308764D+00 beta-beta T2 = 0.4358515269D-01 E2= -0.1248665747D+00 ANorm= 0.1625605037D+01 E2 = -0.9417640258D+00 EUMP2 = -0.30306461454479D+03 IDoAtm=11111111111111 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=5.84D-03 Max=1.64D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.67D-03 Max=2.76D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.28D-04 Max=1.09D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.02D-04 Max=4.61D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.98D-05 Max=1.72D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.33D-05 Max=3.01D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.88D-06 Max=2.60D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.96D-06 Max=4.43D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=5.76D-07 Max=7.64D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.80D-07 Max=2.40D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=5.03D-08 Max=8.00D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=1.09D-08 Max=1.06D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=3.99D-09 Max=5.24D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=7.74D-10 Max=8.19D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=9.84D-11 Max=1.23D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=1.58D-11 Max=2.04D-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 15 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 18296481 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 9.30% of shell-pairs survive. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -15.83107 -15.76756 -11.50777 -11.49325 -11.49322 Alpha occ. eigenvalues -- -11.42081 -11.42081 -1.50090 -1.42538 -1.25327 Alpha occ. eigenvalues -- -1.24116 -1.06794 -1.05971 -0.95887 -0.91225 Alpha occ. eigenvalues -- -0.90289 -0.82487 -0.82432 -0.79368 -0.77327 Alpha occ. eigenvalues -- -0.75135 -0.70680 -0.69006 -0.54896 -0.51483 Alpha virt. eigenvalues -- -0.06946 -0.04454 0.03596 0.06867 0.09913 Alpha virt. eigenvalues -- 0.11029 0.14183 0.15425 0.16047 0.17691 Alpha virt. eigenvalues -- 0.22138 0.28989 0.30788 0.31257 0.37182 Alpha virt. eigenvalues -- 0.45877 0.46829 0.54242 0.55364 0.56425 Alpha virt. eigenvalues -- 0.59753 0.61725 0.62590 0.64306 0.64746 Alpha virt. eigenvalues -- 0.65031 0.71438 0.73336 0.75989 0.76641 Alpha virt. eigenvalues -- 0.83422 0.88389 0.89812 0.90092 0.93484 Alpha virt. eigenvalues -- 0.93846 0.97902 0.98902 0.99480 0.99998 Alpha virt. eigenvalues -- 1.06962 1.08726 1.09723 1.17746 1.20408 Alpha virt. eigenvalues -- 1.25784 1.27957 1.28658 1.39442 1.47978 Alpha virt. eigenvalues -- 1.49164 1.50754 1.52549 1.55930 1.57714 Alpha virt. eigenvalues -- 1.57994 1.68391 1.76817 1.78623 1.87529 Alpha virt. eigenvalues -- 1.89888 2.04289 2.06665 2.07036 2.12451 Alpha virt. eigenvalues -- 2.18801 2.19335 2.26385 2.28132 2.29782 Alpha virt. eigenvalues -- 2.37163 2.40427 2.42280 2.44285 2.53445 Alpha virt. eigenvalues -- 2.61940 2.65002 2.75603 2.75851 2.81219 Alpha virt. eigenvalues -- 2.83109 2.89413 2.92762 3.00734 3.01771 Alpha virt. eigenvalues -- 3.30850 3.59975 4.07758 4.25053 4.33243 Alpha virt. eigenvalues -- 4.34440 4.48780 4.53557 4.86243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.655297 0.326158 -0.053035 -0.018667 -0.036125 0.604933 2 N 0.326158 6.955225 0.326158 -0.037030 -0.032893 -0.037030 3 C -0.053035 0.326158 4.655297 0.604933 -0.036125 -0.018667 4 C -0.018667 -0.037030 0.604933 5.004858 0.498079 -0.032872 5 C -0.036125 -0.032893 -0.036125 0.498079 4.371573 0.498079 6 C 0.604933 -0.037030 -0.018667 -0.032872 0.498079 5.004858 7 H -0.018802 0.002303 -0.000027 0.002332 -0.024863 0.373912 8 N 0.002235 0.000072 0.002235 -0.058126 0.354217 -0.058126 9 H -0.000085 0.000003 0.000108 0.000256 -0.026655 0.002197 10 H 0.000108 0.000003 -0.000085 0.002197 -0.026655 0.000256 11 H -0.000027 0.002303 -0.018802 0.373912 -0.024863 0.002332 12 H 0.001891 -0.033693 0.380378 -0.018283 0.001473 -0.000135 13 H -0.018732 0.320821 -0.018732 0.002128 0.000000 0.002128 14 H 0.380378 -0.033693 0.001891 -0.000135 0.001473 -0.018283 7 8 9 10 11 12 1 C -0.018802 0.002235 -0.000085 0.000108 -0.000027 0.001891 2 N 0.002303 0.000072 0.000003 0.000003 0.002303 -0.033693 3 C -0.000027 0.002235 0.000108 -0.000085 -0.018802 0.380378 4 C 0.002332 -0.058126 0.000256 0.002197 0.373912 -0.018283 5 C -0.024863 0.354217 -0.026655 -0.026655 -0.024863 0.001473 6 C 0.373912 -0.058126 0.002197 0.000256 0.002332 -0.000135 7 H 0.386326 -0.001643 -0.000050 0.002279 -0.000059 0.000005 8 N -0.001643 7.031151 0.326787 0.326787 -0.001643 -0.000051 9 H -0.000050 0.326787 0.270373 -0.011484 0.002279 -0.000003 10 H 0.002279 0.326787 -0.011484 0.270373 -0.000050 0.000001 11 H -0.000059 -0.001643 0.002279 -0.000050 0.386326 -0.000609 12 H 0.000005 -0.000051 -0.000003 0.000001 -0.000609 0.365612 13 H -0.000064 0.000004 0.000000 0.000000 -0.000064 -0.001703 14 H -0.000609 -0.000051 0.000001 -0.000003 0.000005 -0.000048 13 14 1 C -0.018732 0.380378 2 N 0.320821 -0.033693 3 C -0.018732 0.001891 4 C 0.002128 -0.000135 5 C 0.000000 0.001473 6 C 0.002128 -0.018283 7 H -0.000064 -0.000609 8 N 0.000004 -0.000051 9 H 0.000000 0.000001 10 H 0.000000 -0.000003 11 H -0.000064 0.000005 12 H -0.001703 -0.000048 13 H 0.259232 -0.001703 14 H -0.001703 0.365612 Mulliken charges: 1 1 C 0.174474 2 N -0.758708 3 C 0.174474 4 C -0.323582 5 C 0.483285 6 C -0.323582 7 H 0.278961 8 N -0.923844 9 H 0.436273 10 H 0.436273 11 H 0.278961 12 H 0.305165 13 H 0.456687 14 H 0.305165 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.479638 2 N -0.302021 3 C 0.479638 4 C -0.044621 5 C 0.483285 6 C -0.044621 8 N -0.051299 APT charges: 1 1 C 0.315682 2 N -0.489294 3 C 0.315682 4 C -0.254141 5 C 0.832255 6 C -0.254141 7 H 0.101627 8 N -0.843874 9 H 0.300495 10 H 0.300495 11 H 0.101627 12 H 0.123537 13 H 0.326512 14 H 0.123537 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.439219 2 N -0.162782 3 C 0.439219 4 C -0.152514 5 C 0.832255 6 C -0.152514 8 N -0.242883 Electronic spatial extent (au): = 657.1817 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0087 Tot= 1.0087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8388 YY= -25.9025 ZZ= -11.2112 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8546 YY= 1.0816 ZZ= 15.7730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.9058 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8996 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3512 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.4684 YYYY= -218.8836 ZZZZ= -269.5057 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6641 XXZZ= -101.8697 YYZZ= -82.2196 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.855671343874D+02 E-N=-1.265289308406D+03 KE= 3.012793610531D+02 Symmetry A1 KE= 2.096448060776D+02 Symmetry A2 KE= 2.164063737629D+00 Symmetry B1 KE= 7.976220639547D+00 Symmetry B2 KE= 8.149427059831D+01 Exact polarizability: 22.062 0.000 65.418 0.000 0.000 89.746 Approx polarizability: 25.213 0.000 57.419 0.000 0.000 78.151 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 --- 0.0008 0.0008 0.0009 2.3540 2.8385 3.6829 Low frequencies --- 185.0440 359.6477 396.6007 Diagonal vibrational polarizability: 78.2909050 1.4923114 8.4652064 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 B1 B1 B2 Frequencies -- 185.0440 359.6477 396.6007 Red. masses -- 3.9721 1.2986 2.6550 Frc consts -- 0.0801 0.0990 0.2460 IR Inten -- 5.8572 284.1155 2.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 2 7 0.22 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 4 6 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.05 5 6 -0.08 0.00 0.00 -0.06 0.00 0.00 0.00 0.16 0.00 6 6 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.05 7 1 -0.38 0.00 0.00 0.03 0.00 0.00 0.00 0.20 0.16 8 7 0.25 0.00 0.00 0.14 0.00 0.00 0.00 -0.23 0.00 9 1 0.34 0.00 0.00 -0.70 0.00 0.00 0.00 -0.45 0.35 10 1 0.34 0.00 0.00 -0.70 0.00 0.00 0.00 -0.45 -0.35 11 1 -0.38 0.00 0.00 0.03 0.00 0.00 0.00 0.20 -0.16 12 1 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 -0.16 13 1 0.47 0.00 0.00 -0.01 0.00 0.00 0.00 -0.12 0.00 14 1 0.04 0.00 0.00 0.02 0.00 0.00 0.00 -0.08 0.16 4 5 6 A2 B1 A2 Frequencies -- 401.9886 497.5060 520.2485 Red. masses -- 3.0246 2.7726 1.0442 Frc consts -- 0.2880 0.4043 0.1665 IR Inten -- 0.0000 53.9285 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 2 7 0.00 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 3 6 -0.21 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 4 6 0.22 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 5 6 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 7 1 -0.30 0.00 0.00 -0.34 0.00 0.00 0.16 0.00 0.00 8 7 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 9 1 0.26 0.00 0.00 -0.25 0.00 0.00 0.69 0.00 0.00 10 1 -0.26 0.00 0.00 -0.25 0.00 0.00 -0.69 0.00 0.00 11 1 0.30 0.00 0.00 -0.34 0.00 0.00 -0.16 0.00 0.00 12 1 -0.50 0.00 0.00 -0.49 0.00 0.00 -0.02 0.00 0.00 13 1 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 14 1 0.50 0.00 0.00 -0.49 0.00 0.00 0.02 0.00 0.00 7 8 9 A1 B1 B2 Frequencies -- 532.4980 599.0343 655.8448 Red. masses -- 6.4795 8.3463 6.4213 Frc consts -- 1.0825 1.7646 1.6273 IR Inten -- 0.4202 1.3574 0.6938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.14 0.11 0.26 0.00 0.00 0.00 0.24 0.27 2 7 0.00 0.00 0.33 -0.30 0.00 0.00 0.00 0.12 0.00 3 6 0.00 0.14 0.11 0.26 0.00 0.00 0.00 0.24 -0.27 4 6 0.00 0.18 0.05 -0.27 0.00 0.00 0.00 -0.18 -0.25 5 6 0.00 0.00 -0.29 0.53 0.00 0.00 0.00 -0.14 0.00 6 6 0.00 -0.18 0.05 -0.27 0.00 0.00 0.00 -0.18 0.25 7 1 0.00 -0.06 0.28 -0.19 0.00 0.00 0.00 -0.26 0.10 8 7 0.00 0.00 -0.36 -0.07 0.00 0.00 0.00 -0.08 0.00 9 1 0.00 0.00 -0.36 -0.35 0.00 0.00 0.00 -0.09 0.03 10 1 0.00 0.00 -0.36 -0.35 0.00 0.00 0.00 -0.09 -0.03 11 1 0.00 0.06 0.28 -0.19 0.00 0.00 0.00 -0.26 -0.10 12 1 0.00 0.01 -0.08 0.05 0.00 0.00 0.00 0.29 -0.21 13 1 0.00 0.00 0.34 0.15 0.00 0.00 0.00 -0.28 0.00 14 1 0.00 -0.01 -0.08 0.05 0.00 0.00 0.00 0.29 0.21 10 11 12 B1 B1 A2 Frequencies -- 733.9298 801.3636 832.8599 Red. masses -- 1.1489 1.3673 1.2567 Frc consts -- 0.3646 0.5173 0.5136 IR Inten -- 156.8099 18.1840 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 2 7 0.05 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 4 6 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 0.00 5 6 -0.03 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 7 1 -0.16 0.00 0.00 0.65 0.00 0.00 -0.57 0.00 0.00 8 7 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.02 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 10 1 0.02 0.00 0.00 -0.03 0.00 0.00 -0.12 0.00 0.00 11 1 -0.16 0.00 0.00 0.65 0.00 0.00 0.57 0.00 0.00 12 1 -0.17 0.00 0.00 0.15 0.00 0.00 0.39 0.00 0.00 13 1 -0.94 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.00 14 1 -0.17 0.00 0.00 0.15 0.00 0.00 -0.39 0.00 0.00 13 14 15 A1 A2 B1 Frequencies -- 871.3666 917.2664 919.4663 Red. masses -- 4.6354 1.2922 1.1268 Frc consts -- 2.0737 0.6406 0.5613 IR Inten -- 1.0863 0.0000 0.4494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.21 -0.16 0.09 0.00 0.00 0.06 0.00 0.00 2 7 0.00 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.21 -0.16 -0.09 0.00 0.00 0.06 0.00 0.00 4 6 0.00 0.20 -0.08 0.07 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 6 6 0.00 -0.20 -0.08 -0.07 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.21 -0.07 0.41 0.00 0.00 0.28 0.00 0.00 8 7 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.28 -0.01 0.00 0.00 0.02 0.00 0.00 10 1 0.00 0.01 0.28 0.01 0.00 0.00 0.02 0.00 0.00 11 1 0.00 0.21 -0.07 -0.41 0.00 0.00 0.28 0.00 0.00 12 1 0.00 0.03 -0.45 0.56 0.00 0.00 -0.62 0.00 0.00 13 1 0.00 0.00 0.12 0.00 0.00 0.00 0.25 0.00 0.00 14 1 0.00 -0.03 -0.45 -0.56 0.00 0.00 -0.62 0.00 0.00 16 17 18 A1 B2 A1 Frequencies -- 1021.3637 1060.7796 1085.2659 Red. masses -- 6.0484 1.5119 2.1610 Frc consts -- 3.7175 1.0024 1.4996 IR Inten -- 35.5811 0.5644 1.1325 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.06 0.00 -0.04 -0.03 0.00 0.19 0.02 2 7 0.00 0.00 0.38 0.00 0.05 0.00 0.00 0.00 0.11 3 6 0.00 0.04 -0.06 0.00 -0.04 0.03 0.00 -0.19 0.02 4 6 0.00 -0.33 -0.17 0.00 -0.08 -0.03 0.00 0.08 -0.05 5 6 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.01 6 6 0.00 0.33 -0.17 0.00 -0.08 0.03 0.00 -0.08 -0.05 7 1 0.00 0.39 -0.11 0.00 -0.09 0.05 0.00 -0.30 -0.46 8 7 0.00 0.00 0.03 0.00 0.11 0.00 0.00 0.00 0.01 9 1 0.00 0.01 0.01 0.00 -0.25 0.60 0.00 0.00 0.00 10 1 0.00 -0.01 0.01 0.00 -0.25 -0.60 0.00 0.00 0.00 11 1 0.00 -0.39 -0.11 0.00 -0.09 -0.05 0.00 0.30 -0.46 12 1 0.00 -0.06 -0.20 0.00 0.06 0.18 0.00 -0.34 -0.16 13 1 0.00 0.00 0.40 0.00 0.17 0.00 0.00 0.00 0.12 14 1 0.00 0.06 -0.20 0.00 0.06 -0.18 0.00 0.34 -0.16 19 20 21 B2 A1 B2 Frequencies -- 1163.8249 1260.8452 1318.3332 Red. masses -- 1.3576 1.1659 1.1630 Frc consts -- 1.0834 1.0920 1.1909 IR Inten -- 5.3823 29.0551 0.1925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.03 0.00 0.06 -0.04 0.00 -0.04 0.02 2 7 0.00 -0.09 0.00 0.00 0.00 -0.01 0.00 0.09 0.00 3 6 0.00 0.05 -0.03 0.00 -0.06 -0.04 0.00 -0.04 -0.02 4 6 0.00 0.02 0.07 0.00 0.00 0.04 0.00 -0.01 -0.02 5 6 0.00 -0.03 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 6 6 0.00 0.02 -0.07 0.00 0.00 0.04 0.00 -0.01 0.02 7 1 0.00 -0.20 -0.51 0.00 0.20 0.43 0.00 -0.09 -0.13 8 7 0.00 0.06 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.09 0.24 0.00 -0.01 0.03 0.00 0.01 -0.03 10 1 0.00 -0.09 -0.24 0.00 0.01 0.03 0.00 0.01 0.03 11 1 0.00 -0.20 0.51 0.00 -0.20 0.43 0.00 -0.09 0.13 12 1 0.00 -0.09 -0.25 0.00 -0.31 -0.41 0.00 -0.30 -0.39 13 1 0.00 -0.30 0.00 0.00 0.00 -0.01 0.00 0.68 0.00 14 1 0.00 -0.09 0.25 0.00 0.31 -0.41 0.00 -0.30 0.39 22 23 24 B2 A1 B2 Frequencies -- 1398.9423 1435.4508 1514.1313 Red. masses -- 1.4108 2.0839 2.8508 Frc consts -- 1.6267 2.5300 3.8507 IR Inten -- 0.0576 8.6099 12.1566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.04 0.00 -0.08 -0.02 0.00 -0.06 0.06 2 7 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.20 0.00 3 6 0.00 -0.06 -0.04 0.00 0.08 -0.02 0.00 -0.06 -0.06 4 6 0.00 0.01 -0.05 0.00 -0.06 0.11 0.00 -0.11 0.13 5 6 0.00 0.13 0.00 0.00 0.00 0.18 0.00 0.21 0.00 6 6 0.00 0.01 0.05 0.00 0.06 0.11 0.00 -0.11 -0.13 7 1 0.00 -0.26 -0.45 0.00 -0.19 -0.35 0.00 0.00 0.08 8 7 0.00 -0.05 0.00 0.00 0.00 -0.12 0.00 -0.03 0.00 9 1 0.00 0.07 -0.19 0.00 0.08 -0.28 0.00 0.06 -0.14 10 1 0.00 0.07 0.19 0.00 -0.08 -0.28 0.00 0.06 0.14 11 1 0.00 -0.26 0.45 0.00 0.19 -0.35 0.00 0.00 -0.08 12 1 0.00 0.20 0.35 0.00 -0.17 -0.42 0.00 -0.15 -0.21 13 1 0.00 0.14 0.00 0.00 0.00 -0.04 0.00 -0.81 0.00 14 1 0.00 0.20 -0.35 0.00 0.17 -0.42 0.00 -0.15 0.21 25 26 27 A1 B2 B2 Frequencies -- 1607.2394 1611.2125 1663.8452 Red. masses -- 2.4506 4.2766 3.3180 Frc consts -- 3.7298 6.5412 5.4120 IR Inten -- 71.3133 0.8203 58.1655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.12 0.00 0.12 -0.26 0.00 -0.12 -0.07 2 7 0.00 0.00 0.08 0.00 -0.10 0.00 0.00 0.23 0.00 3 6 0.00 -0.08 -0.12 0.00 0.12 0.26 0.00 -0.12 0.07 4 6 0.00 0.07 -0.03 0.00 -0.08 -0.16 0.00 0.12 -0.14 5 6 0.00 0.00 0.25 0.00 0.22 0.00 0.00 -0.20 0.00 6 6 0.00 -0.07 -0.03 0.00 -0.08 0.16 0.00 0.12 0.14 7 1 0.00 0.09 0.31 0.00 -0.23 -0.06 0.00 -0.07 -0.22 8 7 0.00 0.00 -0.07 0.00 -0.06 0.00 0.00 0.02 0.00 9 1 0.00 0.18 -0.38 0.00 0.06 -0.20 0.00 -0.04 0.09 10 1 0.00 -0.18 -0.38 0.00 0.06 0.20 0.00 -0.04 -0.09 11 1 0.00 -0.09 0.31 0.00 -0.23 0.06 0.00 -0.07 0.22 12 1 0.00 0.22 0.32 0.00 -0.30 -0.31 0.00 -0.18 0.03 13 1 0.00 0.00 0.10 0.00 -0.36 0.00 0.00 -0.78 0.00 14 1 0.00 -0.22 0.32 0.00 -0.30 0.31 0.00 -0.18 -0.03 28 29 30 A1 A1 A1 Frequencies -- 1708.2033 1747.9061 3263.8533 Red. masses -- 1.5424 3.8132 1.0933 Frc consts -- 2.6516 6.8641 6.8621 IR Inten -- 25.8184 546.9041 0.6132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.09 0.00 -0.05 0.18 0.00 0.01 0.01 2 7 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.00 3 6 0.00 0.03 0.09 0.00 0.05 0.18 0.00 -0.01 0.01 4 6 0.00 0.01 -0.07 0.00 0.04 -0.21 0.00 0.05 0.03 5 6 0.00 0.00 -0.02 0.00 0.00 0.25 0.00 0.00 0.00 6 6 0.00 -0.01 -0.07 0.00 -0.04 -0.21 0.00 -0.05 0.03 7 1 0.00 0.06 0.05 0.00 0.18 0.19 0.00 0.60 -0.32 8 7 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 0.00 9 1 0.00 0.40 -0.54 0.00 -0.31 0.38 0.00 0.00 0.00 10 1 0.00 -0.40 -0.54 0.00 0.31 0.38 0.00 0.00 0.00 11 1 0.00 -0.06 0.05 0.00 -0.18 0.19 0.00 -0.60 -0.32 12 1 0.00 -0.11 -0.09 0.00 -0.20 -0.16 0.00 0.15 -0.10 13 1 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 0.01 14 1 0.00 0.11 -0.09 0.00 0.20 -0.16 0.00 -0.15 -0.10 31 32 33 B2 B2 A1 Frequencies -- 3264.7186 3288.3653 3288.8551 Red. masses -- 1.0926 1.0980 1.0999 Frc consts -- 6.8614 6.9956 7.0098 IR Inten -- 3.2334 10.1434 1.4153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.05 0.04 0.00 0.05 0.04 2 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.05 -0.04 0.00 -0.05 0.04 4 6 0.00 -0.05 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.03 0.00 0.01 -0.01 0.00 0.01 -0.01 7 1 0.00 0.60 -0.32 0.00 -0.15 0.08 0.00 -0.16 0.09 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 0.60 0.32 0.00 -0.15 -0.08 0.00 0.16 0.09 12 1 0.00 -0.14 0.09 0.00 -0.56 0.39 0.00 0.56 -0.38 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 14 1 0.00 -0.14 -0.09 0.00 -0.56 -0.39 0.00 -0.56 -0.38 34 35 36 A1 A1 B2 Frequencies -- 3595.9891 3607.2022 3727.0561 Red. masses -- 1.0763 1.0520 1.1058 Frc consts -- 8.1999 8.0651 9.0506 IR Inten -- 397.9671 100.1338 90.7857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 7 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.09 0.00 9 1 0.00 -0.21 -0.13 0.00 0.57 0.34 0.00 -0.60 -0.37 10 1 0.00 0.21 -0.13 0.00 -0.57 0.34 0.00 -0.60 0.37 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.93 0.00 0.00 -0.34 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 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 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 95.06092 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 317.411803 696.334758 1013.746561 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27288 0.12439 0.08544 Rotational constants (GHZ): 5.68580 2.59177 1.78027 Zero-point vibrational energy 316161.3 (Joules/Mol) 75.56437 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.24 517.45 570.62 578.37 715.80 (Kelvin) 748.52 766.14 861.88 943.61 1055.96 1152.98 1198.30 1253.70 1319.74 1322.91 1469.51 1526.22 1561.45 1674.48 1814.07 1896.79 2012.76 2065.29 2178.49 2312.46 2318.17 2393.90 2457.72 2514.84 4695.95 4697.20 4731.22 4731.92 5173.82 5189.95 5362.40 Zero-point correction= 0.120419 (Hartree/Particle) Thermal correction to Energy= 0.126308 Thermal correction to Enthalpy= 0.127252 Thermal correction to Gibbs Free Energy= 0.091819 Sum of electronic and zero-point Energies= -302.944195 Sum of electronic and thermal Energies= -302.938307 Sum of electronic and thermal Enthalpies= -302.937363 Sum of electronic and thermal Free Energies= -302.972796 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.259 23.394 74.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.567 Rotational 0.889 2.981 25.530 Vibrational 77.482 17.432 9.478 Vibration 1 0.631 1.860 2.277 Vibration 2 0.734 1.555 1.124 Vibration 3 0.763 1.477 0.975 Vibration 4 0.768 1.466 0.955 Vibration 5 0.853 1.256 0.664 Vibration 6 0.875 1.205 0.609 Vibration 7 0.887 1.178 0.582 Vibration 8 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.583988D-42 -42.233596 -97.246448 Total V=0 0.143024D+14 13.155408 30.291446 Vib (Bot) 0.189210D-54 -54.723056 -126.004493 Vib (Bot) 1 0.108351D+01 0.034832 0.080205 Vib (Bot) 2 0.509759D+00 -0.292635 -0.673817 Vib (Bot) 3 0.450526D+00 -0.346281 -0.797341 Vib (Bot) 4 0.442740D+00 -0.353851 -0.814772 Vib (Bot) 5 0.331085D+00 -0.480061 -1.105381 Vib (Bot) 6 0.310192D+00 -0.508369 -1.170563 Vib (Bot) 7 0.299638D+00 -0.523403 -1.205180 Vib (Bot) 8 0.249515D+00 -0.602903 -1.388236 Vib (V=0) 0.463391D+01 0.665948 1.533402 Vib (V=0) 1 0.169331D+01 0.228737 0.526686 Vib (V=0) 2 0.121404D+01 0.084233 0.193954 Vib (V=0) 3 0.117303D+01 0.069310 0.159593 Vib (V=0) 4 0.116785D+01 0.067386 0.155162 Vib (V=0) 5 0.109968D+01 0.041267 0.095020 Vib (V=0) 6 0.108840D+01 0.036790 0.084712 Vib (V=0) 7 0.108291D+01 0.034592 0.079651 Vib (V=0) 8 0.105880D+01 0.024814 0.057136 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364299D+08 7.561458 17.410901 Rotational 0.847231D+05 4.928002 11.347143 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016569 0.000000000 -0.000003190 2 7 0.000016853 0.000000000 -0.000009370 3 6 0.000011454 0.000000000 -0.000012391 4 6 -0.000008942 0.000000000 0.000035750 5 6 0.000002728 0.000000000 -0.000001517 6 6 -0.000035085 0.000000000 -0.000011271 7 1 0.000017183 0.000000000 0.000014429 8 7 -0.000037040 0.000000000 0.000020594 9 1 0.000016086 0.000000000 0.000001829 10 1 0.000006935 0.000000000 -0.000014629 11 1 -0.000003188 0.000000000 -0.000022211 12 1 -0.000006535 0.000000000 -0.000014006 13 1 -0.000005468 0.000000000 0.000003040 14 1 0.000008448 0.000000000 0.000012942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037040 RMS 0.000013373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023458 RMS 0.000008961 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 --- 0.00470 0.00974 0.01272 0.01327 0.01417 Eigenvalues --- 0.01624 0.01965 0.02276 0.02741 0.02800 Eigenvalues --- 0.02949 0.11838 0.11908 0.12300 0.12859 Eigenvalues --- 0.13289 0.13490 0.13495 0.18774 0.20088 Eigenvalues --- 0.21669 0.22469 0.37065 0.37528 0.37533 Eigenvalues --- 0.37951 0.38128 0.39687 0.45938 0.46226 Eigenvalues --- 0.47680 0.48112 0.49945 0.50657 0.56082 Eigenvalues --- 0.58921 Angle between quadratic step and forces= 34.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.08D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56460 -0.00001 0.00000 -0.00002 -0.00002 2.56458 R2 2.59353 -0.00002 0.00000 -0.00005 -0.00005 2.59348 R3 2.04912 -0.00001 0.00000 -0.00003 -0.00003 2.04909 R4 2.56460 -0.00001 0.00000 -0.00002 -0.00002 2.56458 R5 1.92383 0.00001 0.00000 0.00001 0.00001 1.92384 R6 2.59353 -0.00002 0.00000 -0.00005 -0.00005 2.59348 R7 2.04912 -0.00001 0.00000 -0.00003 -0.00003 2.04909 R8 2.68098 -0.00001 0.00000 0.00000 0.00000 2.68099 R9 2.05135 -0.00001 0.00000 -0.00004 -0.00004 2.05131 R10 2.68098 -0.00001 0.00000 0.00000 0.00000 2.68099 R11 2.53174 -0.00002 0.00000 -0.00003 -0.00003 2.53171 R12 2.05135 -0.00001 0.00000 -0.00004 -0.00004 2.05131 R13 1.91368 0.00001 0.00000 0.00003 0.00003 1.91371 R14 1.91368 0.00001 0.00000 0.00003 0.00003 1.91371 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.03852 -0.00001 0.00000 -0.00006 -0.00006 2.03846 A3 2.14639 0.00001 0.00000 0.00007 0.00007 2.14646 A4 2.12672 0.00001 0.00000 0.00004 0.00004 2.12676 A5 2.07823 0.00000 0.00000 -0.00002 -0.00002 2.07821 A6 2.07823 0.00000 0.00000 -0.00002 -0.00002 2.07821 A7 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A8 2.03852 -0.00001 0.00000 -0.00006 -0.00006 2.03846 A9 2.14639 0.00001 0.00000 0.00007 0.00007 2.14646 A10 2.09516 -0.00001 0.00000 -0.00005 -0.00005 2.09511 A11 2.07745 0.00002 0.00000 0.00017 0.00017 2.07763 A12 2.11057 -0.00001 0.00000 -0.00012 -0.00012 2.11044 A13 2.05278 0.00001 0.00000 0.00007 0.00007 2.05285 A14 2.11520 0.00000 0.00000 -0.00003 -0.00003 2.11517 A15 2.11520 0.00000 0.00000 -0.00003 -0.00003 2.11517 A16 2.09516 -0.00001 0.00000 -0.00005 -0.00005 2.09511 A17 2.07745 0.00002 0.00000 0.00017 0.00017 2.07763 A18 2.11057 -0.00001 0.00000 -0.00012 -0.00012 2.11044 A19 2.12240 0.00000 0.00000 0.00004 0.00004 2.12245 A20 2.12240 0.00000 0.00000 0.00004 0.00004 2.12245 A21 2.03838 -0.00001 0.00000 -0.00008 -0.00008 2.03830 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-1.142865D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3571 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3724 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3571 -DE/DX = 0.0 ! ! R5 R(2,13) 1.018 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3724 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0844 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4187 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4187 -DE/DX = 0.0 ! ! R11 R(5,8) 1.3397 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0855 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0127 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0127 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2221 -DE/DX = 0.0 ! ! A2 A(2,1,14) 116.7988 -DE/DX = 0.0 ! ! A3 A(6,1,14) 122.9791 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.8519 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.074 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.074 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2221 -DE/DX = 0.0 ! ! A8 A(2,3,12) 116.7988 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.9791 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0441 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.0293 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.9266 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.6156 -DE/DX = 0.0 ! ! A14 A(4,5,8) 121.1922 -DE/DX = 0.0 ! ! A15 A(6,5,8) 121.1922 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.0441 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.0293 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.9266 -DE/DX = 0.0 ! ! A19 A(5,8,9) 121.6048 -DE/DX = 0.0 ! ! A20 A(5,8,10) 121.6048 -DE/DX = 0.0 ! ! A21 A(9,8,10) 116.7905 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 19 minutes 26.7 seconds. File lengths (MBytes): RWF= 1433 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 19 20:15:21 2019.