Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350611/Gau-11273.inp" -scrdir="/scratch/webmo-13362/350611/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 11274. 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 + H (amino) --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 N 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 4 B9 5 A8 6 D7 0 H 3 B10 4 A9 5 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.48864 B2 1.38715 B3 1.39895 B4 1.34326 B5 1.34326 B6 1.38715 B7 1.08772 B8 1.08699 B9 1.08699 B10 1.08772 B11 1.0305 B12 1.0305 B13 1.03071 A1 118.82822 A2 116.22815 A3 123.60734 A4 118.00443 A5 122.32236 A6 123.10644 A7 120.24393 A8 116.14869 A9 120.66477 A10 111.40201 A11 111.40201 A12 111.79158 D1 -178.84704 D2 0.27696 D3 -0.02931 D4 -0.5423 D5 -179.74619 D6 179.63942 D7 179.89021 D8 179.99601 D9 -152.48746 D10 -29.14777 D11 89.18239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4886 estimate D2E/DX2 ! ! R2 R(1,12) 1.0305 estimate D2E/DX2 ! ! R3 R(1,13) 1.0305 estimate D2E/DX2 ! ! R4 R(1,14) 1.0307 estimate D2E/DX2 ! ! R5 R(2,3) 1.3872 estimate D2E/DX2 ! ! R6 R(2,7) 1.3872 estimate D2E/DX2 ! ! R7 R(3,4) 1.3989 estimate D2E/DX2 ! ! R8 R(3,11) 1.0877 estimate D2E/DX2 ! ! R9 R(4,5) 1.3433 estimate D2E/DX2 ! ! R10 R(4,10) 1.087 estimate D2E/DX2 ! ! R11 R(5,6) 1.3433 estimate D2E/DX2 ! ! R12 R(6,7) 1.3989 estimate D2E/DX2 ! ! R13 R(6,9) 1.087 estimate D2E/DX2 ! ! R14 R(7,8) 1.0877 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.402 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.402 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.7916 estimate D2E/DX2 ! ! A4 A(12,1,13) 110.0755 estimate D2E/DX2 ! ! A5 A(12,1,14) 105.9495 estimate D2E/DX2 ! ! A6 A(13,1,14) 105.9495 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8282 estimate D2E/DX2 ! ! A8 A(1,2,7) 118.8282 estimate D2E/DX2 ! ! A9 A(3,2,7) 122.3224 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.2282 estimate D2E/DX2 ! ! A11 A(2,3,11) 123.1064 estimate D2E/DX2 ! ! A12 A(4,3,11) 120.6648 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.6073 estimate D2E/DX2 ! ! A14 A(3,4,10) 120.2439 estimate D2E/DX2 ! ! A15 A(5,4,10) 116.1487 estimate D2E/DX2 ! ! A16 A(4,5,6) 118.0044 estimate D2E/DX2 ! ! A17 A(5,6,7) 123.6073 estimate D2E/DX2 ! ! A18 A(5,6,9) 116.1487 estimate D2E/DX2 ! ! A19 A(7,6,9) 120.2439 estimate D2E/DX2 ! ! A20 A(2,7,6) 116.2282 estimate D2E/DX2 ! ! A21 A(2,7,8) 123.1064 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.6648 estimate D2E/DX2 ! ! D1 D(12,1,2,3) -152.4875 estimate D2E/DX2 ! ! D2 D(12,1,2,7) 29.1478 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -29.1478 estimate D2E/DX2 ! ! D4 D(13,1,2,7) 152.4875 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 89.1824 estimate D2E/DX2 ! ! D6 D(14,1,2,7) -89.1824 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -178.847 estimate D2E/DX2 ! ! D8 D(1,2,3,11) 1.4415 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.5423 estimate D2E/DX2 ! ! D10 D(7,2,3,11) 179.7462 estimate D2E/DX2 ! ! D11 D(1,2,7,6) 178.847 estimate D2E/DX2 ! ! D12 D(1,2,7,8) -1.4415 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.5423 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.7462 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.277 estimate D2E/DX2 ! ! D16 D(2,3,4,10) -179.6394 estimate D2E/DX2 ! ! D17 D(11,3,4,5) 179.996 estimate D2E/DX2 ! ! D18 D(11,3,4,10) 0.0796 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0293 estimate D2E/DX2 ! ! D20 D(10,4,5,6) 179.8902 estimate D2E/DX2 ! ! D21 D(4,5,6,7) 0.0293 estimate D2E/DX2 ! ! D22 D(4,5,6,9) -179.8902 estimate D2E/DX2 ! ! D23 D(5,6,7,2) -0.277 estimate D2E/DX2 ! ! D24 D(5,6,7,8) -179.996 estimate D2E/DX2 ! ! D25 D(9,6,7,2) 179.6394 estimate D2E/DX2 ! ! D26 D(9,6,7,8) -0.0796 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.488639 3 6 0 1.215242 0.000000 2.157504 4 6 0 1.151902 -0.025251 3.554787 5 7 0 0.000771 -0.054026 4.246462 6 6 0 -1.150713 -0.058112 3.554787 7 6 0 -1.214747 -0.034678 2.157504 8 1 0 -2.174690 -0.039153 1.646006 9 1 0 -2.063632 -0.079795 4.144409 10 1 0 2.065068 -0.020874 4.144409 11 1 0 2.174922 0.022920 1.646006 12 1 0 -0.850937 0.443207 -0.376040 13 1 0 0.837943 0.467309 -0.376040 14 1 0 0.013657 -0.956954 -0.382630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.488639 0.000000 3 C 2.476214 1.387152 0.000000 4 C 3.736847 2.365688 1.398946 0.000000 5 N 4.246806 2.758352 2.416941 1.343259 0.000000 6 C 3.736847 2.365688 2.748366 2.302849 1.343259 7 C 2.476214 1.387152 2.430236 2.748366 2.416941 8 H 2.727663 2.180728 3.428528 3.835343 3.390460 9 H 4.630450 3.364232 3.834732 3.269601 2.067084 10 H 4.630450 3.364232 2.161119 1.086990 2.067084 11 H 2.727663 2.180728 1.087723 2.166179 3.390460 12 H 1.030501 2.097035 3.299147 4.436464 4.726539 13 H 1.030501 2.097035 2.603761 3.973988 4.726539 14 H 1.030706 2.101808 2.968476 4.203204 4.716348 6 7 8 9 10 6 C 0.000000 7 C 1.398946 0.000000 8 H 2.166179 1.087723 0.000000 9 H 1.086990 2.161119 2.501200 0.000000 10 H 3.269601 3.834732 4.921169 4.129121 0.000000 11 H 3.835343 3.428528 4.350055 4.921169 2.501200 12 H 3.973988 2.603761 2.464480 4.709418 5.399344 13 H 4.436464 3.299147 3.663487 5.399344 4.709418 14 H 4.203204 2.968476 3.121953 5.057531 5.057531 11 12 13 14 11 H 0.000000 12 H 3.663487 0.000000 13 H 2.464480 1.689053 0.000000 14 H 3.121953 1.645606 1.645606 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(CHN2),X(C4H6)] Deg. of freedom 20 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 7 0 0.015682 2.306953 0.000000 2 6 0 -0.010250 0.818540 0.000000 3 6 0 -0.004564 0.149475 1.215118 4 6 0 -0.004564 -1.248021 1.151425 5 7 0 -0.004269 -1.939806 0.000000 6 6 0 -0.004564 -1.248021 -1.151425 7 6 0 -0.004564 0.149475 -1.215118 8 1 0 -0.004875 0.661055 -2.175028 9 1 0 -0.006182 -1.837704 -2.064560 10 1 0 -0.006182 -1.837704 2.064560 11 1 0 -0.004875 0.661055 2.175028 12 1 0 -0.433002 2.690867 -0.844526 13 1 0 -0.433002 2.690867 0.844526 14 1 0 0.979254 2.672853 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7321589 2.4813543 1.7478434 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.9948165833 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= 6.97D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 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') (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) = -302.063206087 A.U. after 15 cycles NFock= 15 Conv=0.51D-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 = 0.4602729197D-01 E2= -0.1270384764D+00 alpha-beta T2 = 0.2414403490D+00 E2= -0.6983890059D+00 beta-beta T2 = 0.4602729197D-01 E2= -0.1270384764D+00 ANorm= 0.1154770511D+01 E2 = -0.9524659588D+00 EUMP2 = -0.30301567204561D+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=4.76D-03 Max=7.00D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-03 Max=2.12D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.22D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.30D-04 Max=7.65D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.20D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.09D-05 Max=2.80D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.94D-06 Max=5.56D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=1.76D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.29D-07 Max=4.22D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.63D-08 Max=1.35D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.65D-08 Max=2.79D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.12D-09 Max=8.62D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.32D-09 Max=1.79D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.42D-10 Max=9.07D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.67D-10 Max=4.42D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.52D-11 Max=6.89D-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') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.92189 -15.73121 -11.50084 -11.44208 -11.44206 Alpha occ. eigenvalues -- -11.42687 -11.42684 -1.53268 -1.41543 -1.26305 Alpha occ. eigenvalues -- -1.20709 -1.04735 -1.04292 -0.97249 -0.96624 Alpha occ. eigenvalues -- -0.91718 -0.83813 -0.82650 -0.78343 -0.77158 Alpha occ. eigenvalues -- -0.70475 -0.69307 -0.57408 -0.55998 -0.51194 Alpha virt. eigenvalues -- -0.06024 -0.03501 -0.03003 0.04253 0.04624 Alpha virt. eigenvalues -- 0.07885 0.13906 0.17362 0.18540 0.18611 Alpha virt. eigenvalues -- 0.18794 0.26508 0.31744 0.32254 0.32918 Alpha virt. eigenvalues -- 0.48269 0.51195 0.55251 0.55656 0.57632 Alpha virt. eigenvalues -- 0.61619 0.63144 0.63977 0.64500 0.64973 Alpha virt. eigenvalues -- 0.72523 0.72661 0.73921 0.76808 0.77341 Alpha virt. eigenvalues -- 0.81293 0.87453 0.87497 0.88171 0.89875 Alpha virt. eigenvalues -- 0.92510 0.92986 0.95414 0.95681 0.98395 Alpha virt. eigenvalues -- 1.01029 1.03449 1.04706 1.14049 1.15708 Alpha virt. eigenvalues -- 1.20803 1.22884 1.27964 1.32571 1.38862 Alpha virt. eigenvalues -- 1.40936 1.52793 1.55242 1.55779 1.61595 Alpha virt. eigenvalues -- 1.61808 1.63445 1.76202 1.88203 1.91673 Alpha virt. eigenvalues -- 1.93768 1.95744 1.97182 2.03597 2.11019 Alpha virt. eigenvalues -- 2.19128 2.26449 2.28876 2.28897 2.31557 Alpha virt. eigenvalues -- 2.34844 2.41047 2.41801 2.49074 2.51421 Alpha virt. eigenvalues -- 2.53243 2.55514 2.72286 2.73862 2.81888 Alpha virt. eigenvalues -- 2.82988 2.86352 2.89197 3.03489 3.06181 Alpha virt. eigenvalues -- 3.25953 3.57518 3.97348 4.28403 4.34754 Alpha virt. eigenvalues -- 4.38617 4.48891 4.56409 4.84963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.941698 0.156598 -0.049910 0.001462 0.000094 0.001462 2 C 0.156598 4.796282 0.539740 -0.043612 -0.024115 -0.043612 3 C -0.049910 0.539740 5.071778 0.485251 -0.051810 -0.029194 4 C 0.001462 -0.043612 0.485251 4.695859 0.471185 -0.066084 5 N 0.000094 -0.024115 -0.051810 0.471185 6.725178 0.471185 6 C 0.001462 -0.043612 -0.029194 -0.066084 0.471185 4.695859 7 C -0.049910 0.539740 -0.032082 -0.029194 -0.051810 0.485251 8 H -0.001225 -0.037722 0.001538 0.000042 0.002190 -0.007531 9 H -0.000063 0.002743 -0.000463 0.003806 -0.036753 0.402339 10 H -0.000063 0.002743 -0.050664 0.402339 -0.036753 0.003806 11 H -0.001225 -0.037722 0.370991 -0.007531 0.002190 0.000042 12 H 0.302890 -0.020872 0.001368 -0.000020 0.000014 0.000127 13 H 0.302890 -0.020872 0.002024 0.000127 0.000014 -0.000020 14 H 0.297446 -0.014759 -0.001096 -0.000021 0.000019 -0.000021 7 8 9 10 11 12 1 N -0.049910 -0.001225 -0.000063 -0.000063 -0.001225 0.302890 2 C 0.539740 -0.037722 0.002743 0.002743 -0.037722 -0.020872 3 C -0.032082 0.001538 -0.000463 -0.050664 0.370991 0.001368 4 C -0.029194 0.000042 0.003806 0.402339 -0.007531 -0.000020 5 N -0.051810 0.002190 -0.036753 -0.036753 0.002190 0.000014 6 C 0.485251 -0.007531 0.402339 0.003806 0.000042 0.000127 7 C 5.071778 0.370991 -0.050664 -0.000463 0.001538 0.002024 8 H 0.370991 0.405051 0.000033 0.000008 -0.000052 0.002189 9 H -0.050664 0.000033 0.410064 -0.000008 0.000008 -0.000002 10 H -0.000463 0.000008 -0.000008 0.410064 0.000033 0.000002 11 H 0.001538 -0.000052 0.000008 0.000033 0.405051 -0.000037 12 H 0.002024 0.002189 -0.000002 0.000002 -0.000037 0.248103 13 H 0.001368 -0.000037 0.000002 -0.000002 0.002189 -0.006788 14 H -0.001096 0.000192 0.000001 0.000001 0.000192 -0.010137 13 14 1 N 0.302890 0.297446 2 C -0.020872 -0.014759 3 C 0.002024 -0.001096 4 C 0.000127 -0.000021 5 N 0.000014 0.000019 6 C -0.000020 -0.000021 7 C 0.001368 -0.001096 8 H -0.000037 0.000192 9 H 0.000002 0.000001 10 H -0.000002 0.000001 11 H 0.002189 0.000192 12 H -0.006788 -0.010137 13 H 0.248103 -0.010137 14 H -0.010137 0.258578 Mulliken charges: 1 1 N -0.902141 2 C 0.205442 3 C -0.257473 4 C 0.086389 5 N -0.470829 6 C 0.086389 7 C -0.257473 8 H 0.264332 9 H 0.268957 10 H 0.268957 11 H 0.264332 12 H 0.481139 13 H 0.481139 14 H 0.480838 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.540975 2 C 0.205442 3 C 0.006860 4 C 0.355346 5 N -0.470829 6 C 0.355346 7 C 0.006860 Electronic spatial extent (au): = 669.1663 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1580 Y= 9.9239 Z= 0.0000 Tot= 9.9252 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4935 YY= -14.8845 ZZ= -27.1481 XY= 0.4047 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9848 YY= 12.6242 ZZ= 0.3606 XY= 0.4047 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9183 YYY= 93.5144 ZZZ= 0.0000 XYY= 1.0448 XXY= 10.3432 XXZ= 0.0000 XZZ= -1.3457 YZZ= 1.5322 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.1387 YYYY= -370.3942 ZZZZ= -224.4069 XXXY= 3.4257 XXXZ= 0.0000 YYYX= 1.3064 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.5751 XXZZ= -58.1715 YYZZ= -90.0439 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0313 N-N= 2.829948165833D+02 E-N=-1.260282693686D+03 KE= 3.012059621032D+02 Symmetry A' KE= 2.175078352994D+02 Symmetry A" KE= 8.369812680386D+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 7 0.000094944 -0.006652892 0.000079842 2 6 -0.000000679 0.000047557 -0.000263550 3 6 0.000287714 -0.000017412 0.000219376 4 6 -0.000641911 -0.000023977 0.000494802 5 7 -0.000000531 0.000037216 -0.000728728 6 6 0.000642334 -0.000005649 0.000494802 7 6 -0.000287100 -0.000025615 0.000219376 8 1 0.000044427 0.000073323 -0.000073368 9 1 -0.000096523 -0.000011966 -0.000113037 10 1 0.000096825 -0.000009207 -0.000113037 11 1 -0.000046501 0.000072025 -0.000073368 12 1 0.003043531 0.004283173 -0.000848113 13 1 -0.003164517 0.004194578 -0.000848113 14 1 0.000027988 -0.001961153 0.001553116 ------------------------------------------------------------------- Cartesian Forces: Max 0.006652892 RMS 0.001614243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004286951 RMS 0.000941653 Search for a local minimum. Step number 1 out of a maximum of 72 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 --- 0.00519 0.01586 0.02161 0.02166 0.02194 Eigenvalues --- 0.02197 0.02239 0.02240 0.02373 0.06889 Eigenvalues --- 0.07080 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22850 Eigenvalues --- 0.23883 0.24990 0.33599 0.35077 0.35077 Eigenvalues --- 0.35163 0.35163 0.42128 0.42673 0.42704 Eigenvalues --- 0.42704 0.45298 0.45819 0.47529 0.54522 Eigenvalues --- 0.55674 RFO step: Lambda=-5.94687972D-04 EMin= 5.19252692D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00842228 RMS(Int)= 0.00014925 Iteration 2 RMS(Cart)= 0.00013367 RMS(Int)= 0.00005202 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005202 ClnCor: largest displacement from symmetrization is 3.96D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81312 0.00006 0.00000 0.00019 0.00019 2.81331 R2 1.94736 -0.00036 0.00000 -0.00085 -0.00085 1.94652 R3 1.94736 -0.00036 0.00000 -0.00085 -0.00085 1.94652 R4 1.94775 0.00124 0.00000 0.00291 0.00291 1.95066 R5 2.62134 0.00016 0.00000 0.00040 0.00040 2.62174 R6 2.62134 0.00016 0.00000 0.00040 0.00040 2.62174 R7 2.64362 0.00002 0.00000 0.00005 0.00005 2.64367 R8 2.05550 -0.00001 0.00000 -0.00001 -0.00001 2.05548 R9 2.53839 -0.00053 0.00000 -0.00099 -0.00099 2.53740 R10 2.05411 0.00002 0.00000 0.00006 0.00006 2.05417 R11 2.53839 -0.00053 0.00000 -0.00099 -0.00099 2.53740 R12 2.64362 0.00002 0.00000 0.00005 0.00005 2.64367 R13 2.05411 0.00002 0.00000 0.00006 0.00006 2.05417 R14 2.05550 -0.00001 0.00000 -0.00001 -0.00001 2.05548 A1 1.94433 0.00084 0.00000 -0.00064 -0.00081 1.94352 A2 1.94433 0.00084 0.00000 -0.00064 -0.00081 1.94352 A3 1.95113 -0.00187 0.00000 -0.00005 -0.00011 1.95102 A4 1.92118 -0.00429 0.00000 -0.04751 -0.04778 1.87340 A5 1.84917 0.00226 0.00000 0.02511 0.02506 1.87423 A6 1.84917 0.00226 0.00000 0.02511 0.02506 1.87423 A7 2.07394 0.00008 0.00000 0.00020 0.00020 2.07414 A8 2.07394 0.00008 0.00000 0.00020 0.00020 2.07414 A9 2.13493 -0.00016 0.00000 -0.00037 -0.00037 2.13456 A10 2.02856 -0.00006 0.00000 -0.00008 -0.00008 2.02849 A11 2.14861 -0.00006 0.00000 -0.00052 -0.00052 2.14809 A12 2.10600 0.00012 0.00000 0.00060 0.00060 2.10659 A13 2.15735 0.00004 0.00000 0.00007 0.00007 2.15743 A14 2.09865 -0.00017 0.00000 -0.00098 -0.00098 2.09767 A15 2.02718 0.00013 0.00000 0.00091 0.00091 2.02808 A16 2.05957 0.00019 0.00000 0.00039 0.00039 2.05996 A17 2.15735 0.00004 0.00000 0.00007 0.00007 2.15743 A18 2.02718 0.00013 0.00000 0.00091 0.00091 2.02808 A19 2.09865 -0.00017 0.00000 -0.00098 -0.00098 2.09767 A20 2.02856 -0.00006 0.00000 -0.00008 -0.00008 2.02849 A21 2.14861 -0.00006 0.00000 -0.00052 -0.00052 2.14809 A22 2.10600 0.00012 0.00000 0.00060 0.00060 2.10659 D1 -2.66141 0.00218 0.00000 0.03181 0.03172 -2.62968 D2 0.50872 0.00217 0.00000 0.03074 0.03065 0.53938 D3 -0.50872 -0.00217 0.00000 -0.03074 -0.03065 -0.53938 D4 2.66141 -0.00218 0.00000 -0.03181 -0.03172 2.62968 D5 1.55653 0.00001 0.00000 0.00054 0.00054 1.55706 D6 -1.55653 -0.00001 0.00000 -0.00054 -0.00054 -1.55706 D7 -3.12147 0.00001 0.00000 0.00011 0.00011 -3.12136 D8 0.02516 0.00003 0.00000 0.00096 0.00096 0.02612 D9 -0.00946 0.00003 0.00000 0.00123 0.00123 -0.00823 D10 3.13716 0.00005 0.00000 0.00208 0.00208 3.13924 D11 3.12147 -0.00001 0.00000 -0.00011 -0.00011 3.12136 D12 -0.02516 -0.00003 0.00000 -0.00096 -0.00096 -0.02612 D13 0.00946 -0.00003 0.00000 -0.00123 -0.00123 0.00823 D14 -3.13716 -0.00005 0.00000 -0.00208 -0.00208 -3.13924 D15 0.00483 -0.00001 0.00000 -0.00053 -0.00053 0.00431 D16 -3.13530 -0.00001 0.00000 -0.00030 -0.00030 -3.13560 D17 3.14152 -0.00003 0.00000 -0.00135 -0.00135 3.14017 D18 0.00139 -0.00002 0.00000 -0.00113 -0.00113 0.00026 D19 -0.00051 0.00000 0.00000 -0.00013 -0.00013 -0.00064 D20 3.13968 -0.00001 0.00000 -0.00035 -0.00035 3.13933 D21 0.00051 0.00000 0.00000 0.00013 0.00013 0.00064 D22 -3.13968 0.00001 0.00000 0.00035 0.00035 -3.13933 D23 -0.00483 0.00001 0.00000 0.00053 0.00053 -0.00431 D24 -3.14152 0.00003 0.00000 0.00135 0.00135 -3.14017 D25 3.13530 0.00001 0.00000 0.00030 0.00030 3.13560 D26 -0.00139 0.00002 0.00000 0.00113 0.00113 -0.00026 Item Value Threshold Converged? Maximum Force 0.004287 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.029439 0.001800 NO RMS Displacement 0.008447 0.001200 NO Predicted change in Energy=-2.979797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000138 -0.009647 -0.000277 2 6 0 0.000079 -0.005530 1.488456 3 6 0 1.215348 -0.003028 2.157709 4 6 0 1.151579 -0.024591 3.555061 5 7 0 0.000736 -0.051601 4.246269 6 6 0 -1.150408 -0.057443 3.555061 7 6 0 -1.214766 -0.037708 2.157709 8 1 0 -2.174534 -0.042200 1.645897 9 1 0 -2.063796 -0.077288 4.144076 10 1 0 2.065161 -0.018363 4.144076 11 1 0 2.174852 0.019870 1.645897 12 1 0 -0.836452 0.458785 -0.376706 13 1 0 0.823020 0.482467 -0.376706 14 1 0 0.013830 -0.969131 -0.380719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.488739 0.000000 3 C 2.476627 1.387366 0.000000 4 C 3.737173 2.365834 1.398972 0.000000 5 N 4.246753 2.758198 2.416552 1.342735 0.000000 6 C 3.737173 2.365834 2.748154 2.302221 1.342735 7 C 2.476627 1.387366 2.430361 2.748154 2.416552 8 H 2.727663 2.180613 3.428524 3.835132 3.390254 9 H 4.630341 3.364082 3.834574 3.269305 2.067220 10 H 4.630341 3.364082 2.160573 1.087020 2.067220 11 H 2.727663 2.180613 1.087715 2.166557 3.390254 12 H 1.030054 2.096236 3.293390 4.432235 4.725810 13 H 1.030054 2.096236 2.610151 3.977920 4.725810 14 H 1.032247 2.102982 2.969952 4.204401 4.717102 6 7 8 9 10 6 C 0.000000 7 C 1.398972 0.000000 8 H 2.166557 1.087715 0.000000 9 H 1.087020 2.160573 2.500878 0.000000 10 H 3.269305 3.834574 4.921024 4.129378 0.000000 11 H 3.835132 3.428524 4.349829 4.921024 2.500878 12 H 3.977920 2.610151 2.476363 4.715000 5.393005 13 H 4.432235 3.293390 3.653974 5.393005 4.715000 14 H 4.204401 2.969952 3.123349 5.058230 5.058230 11 12 13 14 11 H 0.000000 12 H 3.653974 0.000000 13 H 2.476363 1.659641 0.000000 14 H 3.123349 1.661909 1.661909 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(CHN2),X(C4H6)] Deg. of freedom 20 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 7 0 0.017380 2.307169 0.000000 2 6 0 -0.008737 0.818659 0.000000 3 6 0 -0.003788 0.149260 1.215181 4 6 0 -0.003788 -1.248244 1.151111 5 7 0 -0.003418 -1.939533 0.000000 6 6 0 -0.003788 -1.248244 -1.151111 7 6 0 -0.003788 0.149260 -1.215181 8 1 0 -0.005428 0.661152 -2.174914 9 1 0 -0.005684 -1.837296 -2.064689 10 1 0 -0.005684 -1.837296 2.064689 11 1 0 -0.005428 0.661152 2.174914 12 1 0 -0.457327 2.690655 -0.829820 13 1 0 -0.457327 2.690655 0.829820 14 1 0 0.982479 2.673389 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7329555 2.4806094 1.7481643 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.9956699125 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= 6.97D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350611/Gau-11274.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000480 Ang= -0.06 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") (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) = -302.063568204 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 = 0.4601980143D-01 E2= -0.1270291436D+00 alpha-beta T2 = 0.2414141629D+00 E2= -0.6983544494D+00 beta-beta T2 = 0.4601980143D-01 E2= -0.1270291436D+00 ANorm= 0.1154752686D+01 E2 = -0.9524127365D+00 EUMP2 = -0.30301598094006D+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=4.75D-03 Max=7.16D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.20D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.29D-04 Max=7.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.17D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-05 Max=2.79D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.92D-06 Max=5.53D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.29D-07 Max=4.16D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.68D-08 Max=1.38D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.66D-08 Max=2.83D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.14D-09 Max=8.95D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.34D-09 Max=1.60D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.52D-10 Max=9.36D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.59D-10 Max=4.14D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.51D-11 Max=7.42D-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 7 0.000019168 -0.001343158 -0.000106476 2 6 -0.000001398 0.000097983 0.000103090 3 6 0.000156693 -0.000045594 0.000000474 4 6 -0.000164492 0.000028108 0.000183753 5 7 0.000000372 -0.000026065 -0.000177364 6 6 0.000163623 0.000032791 0.000183753 7 6 -0.000155328 -0.000050047 0.000000474 8 1 0.000060380 -0.000022371 -0.000040709 9 1 -0.000035011 -0.000004414 -0.000028758 10 1 0.000035123 -0.000003413 -0.000028758 11 1 -0.000059717 -0.000024085 -0.000040709 12 1 -0.000073954 0.000288306 -0.000216803 13 1 0.000065697 0.000290299 -0.000216803 14 1 -0.000011155 0.000781661 0.000384838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343158 RMS 0.000271275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868548 RMS 0.000135291 Search for a local minimum. Step number 2 out of a maximum of 72 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 DE= -3.09D-04 DEPred=-2.98D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 5.0454D-01 2.5930D-01 Trust test= 1.04D+00 RLast= 8.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00519 0.01586 0.02161 0.02167 0.02194 Eigenvalues --- 0.02197 0.02239 0.02241 0.02373 0.06738 Eigenvalues --- 0.06966 0.15742 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16046 0.22000 0.22850 Eigenvalues --- 0.23885 0.24991 0.33601 0.35077 0.35077 Eigenvalues --- 0.35163 0.35163 0.42127 0.42699 0.42704 Eigenvalues --- 0.43330 0.45289 0.45818 0.47529 0.54496 Eigenvalues --- 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.01974721D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03704 -0.03704 Iteration 1 RMS(Cart)= 0.00066222 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81331 0.00016 0.00001 0.00047 0.00048 2.81379 R2 1.94652 0.00027 -0.00003 0.00068 0.00065 1.94717 R3 1.94652 0.00027 -0.00003 0.00068 0.00065 1.94717 R4 1.95066 -0.00087 0.00011 -0.00220 -0.00210 1.94857 R5 2.62174 0.00004 0.00001 0.00010 0.00011 2.62185 R6 2.62174 0.00004 0.00001 0.00010 0.00011 2.62185 R7 2.64367 0.00007 0.00000 0.00015 0.00016 2.64383 R8 2.05548 -0.00003 0.00000 -0.00010 -0.00010 2.05538 R9 2.53740 -0.00010 -0.00004 -0.00017 -0.00021 2.53719 R10 2.05417 0.00001 0.00000 0.00004 0.00004 2.05421 R11 2.53740 -0.00010 -0.00004 -0.00017 -0.00021 2.53719 R12 2.64367 0.00007 0.00000 0.00015 0.00016 2.64383 R13 2.05417 0.00001 0.00000 0.00004 0.00004 2.05421 R14 2.05548 -0.00003 0.00000 -0.00010 -0.00010 2.05538 A1 1.94352 0.00013 -0.00003 0.00064 0.00061 1.94413 A2 1.94352 0.00013 -0.00003 0.00064 0.00061 1.94413 A3 1.95102 -0.00009 0.00000 -0.00017 -0.00018 1.95084 A4 1.87340 -0.00026 -0.00177 -0.00095 -0.00273 1.87068 A5 1.87423 0.00004 0.00093 -0.00013 0.00080 1.87503 A6 1.87423 0.00004 0.00093 -0.00013 0.00080 1.87503 A7 2.07414 0.00000 0.00001 -0.00006 -0.00005 2.07409 A8 2.07414 0.00000 0.00001 -0.00006 -0.00005 2.07409 A9 2.13456 0.00000 -0.00001 0.00007 0.00005 2.13461 A10 2.02849 -0.00003 0.00000 -0.00010 -0.00010 2.02839 A11 2.14809 -0.00005 -0.00002 -0.00036 -0.00038 2.14771 A12 2.10659 0.00008 0.00002 0.00046 0.00048 2.10707 A13 2.15743 0.00000 0.00000 -0.00002 -0.00002 2.15741 A14 2.09767 -0.00004 -0.00004 -0.00024 -0.00028 2.09739 A15 2.02808 0.00004 0.00003 0.00027 0.00030 2.02839 A16 2.05996 0.00006 0.00001 0.00017 0.00018 2.06014 A17 2.15743 0.00000 0.00000 -0.00002 -0.00002 2.15741 A18 2.02808 0.00004 0.00003 0.00027 0.00030 2.02839 A19 2.09767 -0.00004 -0.00004 -0.00024 -0.00028 2.09739 A20 2.02849 -0.00003 0.00000 -0.00010 -0.00010 2.02839 A21 2.14809 -0.00005 -0.00002 -0.00036 -0.00038 2.14771 A22 2.10659 0.00008 0.00002 0.00046 0.00048 2.10707 D1 -2.62968 0.00006 0.00118 -0.00077 0.00040 -2.62928 D2 0.53938 0.00009 0.00114 0.00111 0.00224 0.54162 D3 -0.53938 -0.00009 -0.00114 -0.00111 -0.00224 -0.54162 D4 2.62968 -0.00006 -0.00118 0.00077 -0.00040 2.62928 D5 1.55706 -0.00001 0.00002 -0.00094 -0.00092 1.55614 D6 -1.55706 0.00001 -0.00002 0.00094 0.00092 -1.55614 D7 -3.12136 0.00001 0.00000 0.00059 0.00060 -3.12076 D8 0.02612 0.00000 0.00004 0.00044 0.00047 0.02659 D9 -0.00823 -0.00002 0.00005 -0.00136 -0.00131 -0.00955 D10 3.13924 -0.00003 0.00008 -0.00151 -0.00144 3.13780 D11 3.12136 -0.00001 0.00000 -0.00059 -0.00060 3.12076 D12 -0.02612 0.00000 -0.00004 -0.00044 -0.00047 -0.02659 D13 0.00823 0.00002 -0.00005 0.00136 0.00131 0.00955 D14 -3.13924 0.00003 -0.00008 0.00151 0.00144 -3.13780 D15 0.00431 0.00001 -0.00002 0.00076 0.00074 0.00504 D16 -3.13560 0.00000 -0.00001 0.00003 0.00002 -3.13558 D17 3.14017 0.00002 -0.00005 0.00091 0.00085 3.14102 D18 0.00026 0.00000 -0.00004 0.00018 0.00014 0.00040 D19 -0.00064 0.00000 0.00000 -0.00020 -0.00020 -0.00084 D20 3.13933 0.00001 -0.00001 0.00050 0.00049 3.13982 D21 0.00064 0.00000 0.00000 0.00020 0.00020 0.00084 D22 -3.13933 -0.00001 0.00001 -0.00050 -0.00049 -3.13982 D23 -0.00431 -0.00001 0.00002 -0.00076 -0.00074 -0.00504 D24 -3.14017 -0.00002 0.00005 -0.00091 -0.00085 -3.14102 D25 3.13560 0.00000 0.00001 -0.00003 -0.00002 3.13558 D26 -0.00026 0.00000 0.00004 -0.00018 -0.00014 -0.00040 Item Value Threshold Converged? Maximum Force 0.000869 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.002226 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-2.074453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000143 -0.010020 -0.000320 2 6 0 0.000070 -0.004901 1.488664 3 6 0 1.215417 -0.003068 2.157898 4 6 0 1.151544 -0.024382 3.555331 5 7 0 0.000733 -0.051381 4.246379 6 6 0 -1.150380 -0.057233 3.555331 7 6 0 -1.214834 -0.037750 2.157898 8 1 0 -2.174335 -0.043027 1.645707 9 1 0 -2.063905 -0.077547 4.144158 10 1 0 2.065278 -0.018619 4.144158 11 1 0 2.174677 0.019038 1.645707 12 1 0 -0.835905 0.459306 -0.377783 13 1 0 0.822458 0.482972 -0.377783 14 1 0 0.013826 -0.968796 -0.379541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.488993 0.000000 3 C 2.476862 1.387424 0.000000 4 C 3.737457 2.365880 1.399054 0.000000 5 N 4.246901 2.758107 2.416515 1.342625 0.000000 6 C 3.737457 2.365880 2.748226 2.302158 1.342625 7 C 2.476862 1.387424 2.430499 2.748226 2.416515 8 H 2.727425 2.180402 3.428462 3.835164 3.390352 9 H 4.630503 3.364063 3.834675 3.269352 2.067333 10 H 4.630503 3.364063 2.160494 1.087041 2.067333 11 H 2.727425 2.180402 1.087662 2.166876 3.390352 12 H 1.030399 2.097133 3.294145 4.433204 4.726906 13 H 1.030399 2.097133 2.611577 3.979334 4.726906 14 H 1.031138 2.102254 2.969015 4.203515 4.716032 6 7 8 9 10 6 C 0.000000 7 C 1.399054 0.000000 8 H 2.166876 1.087662 0.000000 9 H 1.087041 2.160494 2.501129 0.000000 10 H 3.269352 3.834675 4.921094 4.129604 0.000000 11 H 3.835164 3.428462 4.349455 4.921094 2.501129 12 H 3.979334 2.611577 2.477548 4.716370 5.393814 13 H 4.433204 3.294145 3.654032 5.393814 4.716370 14 H 4.203515 2.969015 3.121974 5.057187 5.057187 11 12 13 14 11 H 0.000000 12 H 3.654032 0.000000 13 H 2.477548 1.658532 0.000000 14 H 3.121974 1.661782 1.661782 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(CHN2),X(C4H6)] Deg. of freedom 20 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 7 0 0.017417 2.307327 0.000000 2 6 0 -0.009437 0.818576 0.000000 3 6 0 -0.003698 0.149187 1.215249 4 6 0 -0.003698 -1.248395 1.151079 5 7 0 -0.003213 -1.939524 0.000000 6 6 0 -0.003698 -1.248395 -1.151079 7 6 0 -0.003698 0.149187 -1.215249 8 1 0 -0.004636 0.661446 -2.174727 9 1 0 -0.005019 -1.837265 -2.064802 10 1 0 -0.005019 -1.837265 2.064802 11 1 0 -0.004636 0.661446 2.174727 12 1 0 -0.458230 2.691774 -0.829266 13 1 0 -0.458230 2.691774 0.829266 14 1 0 0.981724 2.672510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7329446 2.4803102 1.7480202 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.9888533553 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= 6.97D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350611/Gau-11274.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000056 Ang= -0.01 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") (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) = -302.063586216 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 = 0.4601892241D-01 E2= -0.1270263416D+00 alpha-beta T2 = 0.2414107955D+00 E2= -0.6983441603D+00 beta-beta T2 = 0.4601892241D-01 E2= -0.1270263416D+00 ANorm= 0.1154750467D+01 E2 = -0.9523968435D+00 EUMP2 = -0.30301598305958D+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=4.75D-03 Max=7.19D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.19D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.29D-04 Max=7.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.16D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-05 Max=2.79D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.92D-06 Max=5.52D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.29D-07 Max=4.14D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.70D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-08 Max=2.85D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.16D-09 Max=9.01D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-09 Max=1.64D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.59D-10 Max=9.36D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.61D-10 Max=4.20D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.57D-11 Max=7.44D-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 7 0.000000378 -0.000026485 -0.000014927 2 6 -0.000000352 0.000024633 0.000045304 3 6 0.000037222 -0.000014446 -0.000016777 4 6 -0.000045644 -0.000015066 0.000041748 5 7 -0.000000141 0.000009908 -0.000059031 6 6 0.000046056 -0.000013758 0.000041748 7 6 -0.000036795 -0.000015502 -0.000016777 8 1 0.000008652 0.000008680 -0.000011120 9 1 -0.000005785 0.000006662 -0.000007669 10 1 0.000005592 0.000006824 -0.000007669 11 1 -0.000008896 0.000008429 -0.000011120 12 1 -0.000015683 0.000004499 0.000000905 13 1 0.000015548 0.000004945 0.000000905 14 1 -0.000000152 0.000010677 0.000014479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059031 RMS 0.000022202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031732 RMS 0.000011517 Search for a local minimum. Step number 3 out of a maximum of 72 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 DE= -2.12D-06 DEPred=-2.07D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.34D-03 DXNew= 5.0454D-01 1.9019D-02 Trust test= 1.02D+00 RLast= 6.34D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00519 0.01564 0.02161 0.02168 0.02194 Eigenvalues --- 0.02202 0.02239 0.02263 0.02373 0.06825 Eigenvalues --- 0.06959 0.15354 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16019 0.16245 0.22000 0.22852 Eigenvalues --- 0.23786 0.24989 0.33625 0.35071 0.35077 Eigenvalues --- 0.35162 0.35163 0.42127 0.42470 0.42704 Eigenvalues --- 0.43005 0.45282 0.45788 0.47529 0.54369 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.79900025D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02731 -0.02839 0.00108 Iteration 1 RMS(Cart)= 0.00010982 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.97D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81379 0.00000 0.00001 -0.00001 0.00000 2.81379 R2 1.94717 0.00001 0.00002 0.00002 0.00004 1.94721 R3 1.94717 0.00001 0.00002 0.00002 0.00004 1.94721 R4 1.94857 -0.00002 -0.00006 0.00000 -0.00006 1.94851 R5 2.62185 0.00000 0.00000 -0.00001 -0.00001 2.62185 R6 2.62185 0.00000 0.00000 -0.00001 -0.00001 2.62185 R7 2.64383 0.00001 0.00000 0.00001 0.00001 2.64384 R8 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05538 R9 2.53719 -0.00003 0.00000 -0.00006 -0.00006 2.53713 R10 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R11 2.53719 -0.00003 0.00000 -0.00006 -0.00006 2.53713 R12 2.64383 0.00001 0.00000 0.00001 0.00001 2.64384 R13 2.05421 0.00000 0.00000 0.00000 0.00000 2.05421 R14 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05538 A1 1.94413 0.00000 0.00002 -0.00003 -0.00002 1.94411 A2 1.94413 0.00000 0.00002 -0.00003 -0.00002 1.94411 A3 1.95084 -0.00001 0.00000 -0.00008 -0.00009 1.95075 A4 1.87068 0.00001 -0.00002 0.00006 0.00004 1.87072 A5 1.87503 0.00001 -0.00001 0.00005 0.00005 1.87507 A6 1.87503 0.00001 -0.00001 0.00005 0.00005 1.87507 A7 2.07409 -0.00001 0.00000 -0.00007 -0.00007 2.07402 A8 2.07409 -0.00001 0.00000 -0.00007 -0.00007 2.07402 A9 2.13461 0.00003 0.00000 0.00013 0.00013 2.13474 A10 2.02839 -0.00002 0.00000 -0.00009 -0.00010 2.02829 A11 2.14771 0.00000 -0.00001 -0.00004 -0.00005 2.14766 A12 2.10707 0.00003 0.00001 0.00013 0.00014 2.10722 A13 2.15741 0.00000 0.00000 -0.00002 -0.00002 2.15739 A14 2.09739 -0.00001 -0.00001 -0.00005 -0.00006 2.09734 A15 2.02839 0.00001 0.00001 0.00007 0.00007 2.02846 A16 2.06014 0.00002 0.00000 0.00009 0.00009 2.06023 A17 2.15741 0.00000 0.00000 -0.00002 -0.00002 2.15739 A18 2.02839 0.00001 0.00001 0.00007 0.00007 2.02846 A19 2.09739 -0.00001 -0.00001 -0.00005 -0.00006 2.09734 A20 2.02839 -0.00002 0.00000 -0.00009 -0.00010 2.02829 A21 2.14771 0.00000 -0.00001 -0.00004 -0.00005 2.14766 A22 2.10707 0.00003 0.00001 0.00013 0.00014 2.10722 D1 -2.62928 0.00000 -0.00002 -0.00013 -0.00016 -2.62944 D2 0.54162 0.00000 0.00003 0.00010 0.00013 0.54174 D3 -0.54162 0.00000 -0.00003 -0.00010 -0.00013 -0.54174 D4 2.62928 0.00000 0.00002 0.00013 0.00016 2.62944 D5 1.55614 0.00000 -0.00003 -0.00012 -0.00014 1.55600 D6 -1.55614 0.00000 0.00003 0.00012 0.00014 -1.55600 D7 -3.12076 0.00000 0.00002 0.00012 0.00013 -3.12063 D8 0.02659 0.00001 0.00001 0.00037 0.00039 0.02697 D9 -0.00955 0.00000 -0.00004 -0.00013 -0.00017 -0.00971 D10 3.13780 0.00000 -0.00004 0.00013 0.00009 3.13789 D11 3.12076 0.00000 -0.00002 -0.00012 -0.00013 3.12063 D12 -0.02659 -0.00001 -0.00001 -0.00037 -0.00039 -0.02697 D13 0.00955 0.00000 0.00004 0.00013 0.00017 0.00971 D14 -3.13780 0.00000 0.00004 -0.00013 -0.00009 -3.13789 D15 0.00504 0.00000 0.00002 -0.00003 0.00000 0.00504 D16 -3.13558 0.00001 0.00000 0.00032 0.00032 -3.13525 D17 3.14102 -0.00001 0.00002 -0.00028 -0.00025 3.14077 D18 0.00040 0.00000 0.00000 0.00007 0.00007 0.00048 D19 -0.00084 0.00000 -0.00001 0.00017 0.00016 -0.00068 D20 3.13982 0.00000 0.00001 -0.00017 -0.00015 3.13966 D21 0.00084 0.00000 0.00001 -0.00017 -0.00016 0.00068 D22 -3.13982 0.00000 -0.00001 0.00017 0.00015 -3.13966 D23 -0.00504 0.00000 -0.00002 0.00003 0.00000 -0.00504 D24 -3.14102 0.00001 -0.00002 0.00028 0.00025 -3.14077 D25 3.13558 -0.00001 0.00000 -0.00032 -0.00032 3.13525 D26 -0.00040 0.00000 0.00000 -0.00007 -0.00007 -0.00048 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-2.518525D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.489 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0304 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0304 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0311 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3874 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3874 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,10) 1.087 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3426 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,9) 1.087 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3903 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3903 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7751 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.182 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4311 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8368 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.8368 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.3041 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.2179 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.0549 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.7264 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.6103 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.1718 -DE/DX = 0.0 ! ! A15 A(5,4,10) 116.2179 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.0372 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.6103 -DE/DX = 0.0 ! ! A18 A(5,6,9) 116.2179 -DE/DX = 0.0 ! ! A19 A(7,6,9) 120.1718 -DE/DX = 0.0 ! ! A20 A(2,7,6) 116.2179 -DE/DX = 0.0 ! ! A21 A(2,7,8) 123.0549 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.7264 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -150.6469 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 31.0324 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -31.0324 -DE/DX = 0.0 ! ! D4 D(13,1,2,7) 150.6469 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 89.1604 -DE/DX = 0.0 ! ! D6 D(14,1,2,7) -89.1604 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.8065 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) 1.5234 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.5469 -DE/DX = 0.0 ! ! D10 D(7,2,3,11) 179.7829 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.8065 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.5234 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.5469 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.7829 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.289 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.6554 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 179.9674 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) 0.023 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0482 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) 179.8982 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0482 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) -179.8982 -DE/DX = 0.0 ! ! D23 D(5,6,7,2) -0.289 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) -179.9674 -DE/DX = 0.0 ! ! D25 D(9,6,7,2) 179.6554 -DE/DX = 0.0 ! ! D26 D(9,6,7,8) -0.023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000143 -0.010020 -0.000320 2 6 0 0.000070 -0.004901 1.488664 3 6 0 1.215417 -0.003068 2.157898 4 6 0 1.151544 -0.024382 3.555331 5 7 0 0.000733 -0.051381 4.246379 6 6 0 -1.150380 -0.057233 3.555331 7 6 0 -1.214834 -0.037750 2.157898 8 1 0 -2.174335 -0.043027 1.645707 9 1 0 -2.063905 -0.077547 4.144158 10 1 0 2.065278 -0.018619 4.144158 11 1 0 2.174677 0.019038 1.645707 12 1 0 -0.835905 0.459306 -0.377783 13 1 0 0.822458 0.482972 -0.377783 14 1 0 0.013826 -0.968796 -0.379541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.488993 0.000000 3 C 2.476862 1.387424 0.000000 4 C 3.737457 2.365880 1.399054 0.000000 5 N 4.246901 2.758107 2.416515 1.342625 0.000000 6 C 3.737457 2.365880 2.748226 2.302158 1.342625 7 C 2.476862 1.387424 2.430499 2.748226 2.416515 8 H 2.727425 2.180402 3.428462 3.835164 3.390352 9 H 4.630503 3.364063 3.834675 3.269352 2.067333 10 H 4.630503 3.364063 2.160494 1.087041 2.067333 11 H 2.727425 2.180402 1.087662 2.166876 3.390352 12 H 1.030399 2.097133 3.294145 4.433204 4.726906 13 H 1.030399 2.097133 2.611577 3.979334 4.726906 14 H 1.031138 2.102254 2.969015 4.203515 4.716032 6 7 8 9 10 6 C 0.000000 7 C 1.399054 0.000000 8 H 2.166876 1.087662 0.000000 9 H 1.087041 2.160494 2.501129 0.000000 10 H 3.269352 3.834675 4.921094 4.129604 0.000000 11 H 3.835164 3.428462 4.349455 4.921094 2.501129 12 H 3.979334 2.611577 2.477548 4.716370 5.393814 13 H 4.433204 3.294145 3.654032 5.393814 4.716370 14 H 4.203515 2.969015 3.121974 5.057187 5.057187 11 12 13 14 11 H 0.000000 12 H 3.654032 0.000000 13 H 2.477548 1.658532 0.000000 14 H 3.121974 1.661782 1.661782 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(CHN2),X(C4H6)] Deg. of freedom 20 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 7 0 0.017417 2.307327 0.000000 2 6 0 -0.009437 0.818576 0.000000 3 6 0 -0.003698 0.149187 1.215249 4 6 0 -0.003698 -1.248395 1.151079 5 7 0 -0.003213 -1.939524 0.000000 6 6 0 -0.003698 -1.248395 -1.151079 7 6 0 -0.003698 0.149187 -1.215249 8 1 0 -0.004636 0.661446 -2.174727 9 1 0 -0.005019 -1.837265 -2.064802 10 1 0 -0.005019 -1.837265 2.064802 11 1 0 -0.004636 0.661446 2.174727 12 1 0 -0.458230 2.691774 -0.829266 13 1 0 -0.458230 2.691774 0.829266 14 1 0 0.981724 2.672510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7329446 2.4803102 1.7480202 ********************************************************************** 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') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.92176 -15.73111 -11.50063 -11.44194 -11.44192 Alpha occ. eigenvalues -- -11.42677 -11.42675 -1.53237 -1.41567 -1.26289 Alpha occ. eigenvalues -- -1.20690 -1.04617 -1.04267 -0.97793 -0.96197 Alpha occ. eigenvalues -- -0.91706 -0.83794 -0.82602 -0.78333 -0.77137 Alpha occ. eigenvalues -- -0.70489 -0.69295 -0.57394 -0.56021 -0.51177 Alpha virt. eigenvalues -- -0.06003 -0.03520 -0.02996 0.04229 0.04752 Alpha virt. eigenvalues -- 0.07881 0.13845 0.17351 0.18534 0.18604 Alpha virt. eigenvalues -- 0.18837 0.26410 0.31739 0.32234 0.32944 Alpha virt. eigenvalues -- 0.48280 0.51133 0.55071 0.55890 0.57683 Alpha virt. eigenvalues -- 0.62006 0.63097 0.64006 0.64499 0.64978 Alpha virt. eigenvalues -- 0.72639 0.72644 0.74298 0.76789 0.77312 Alpha virt. eigenvalues -- 0.81342 0.85798 0.87731 0.88068 0.89961 Alpha virt. eigenvalues -- 0.92523 0.92927 0.95369 0.95686 0.98404 Alpha virt. eigenvalues -- 1.00956 1.03450 1.04531 1.14027 1.15791 Alpha virt. eigenvalues -- 1.20805 1.22888 1.27978 1.32572 1.39603 Alpha virt. eigenvalues -- 1.40491 1.52713 1.55214 1.55804 1.61714 Alpha virt. eigenvalues -- 1.61831 1.63465 1.76205 1.88361 1.91680 Alpha virt. eigenvalues -- 1.93897 1.95439 1.97322 2.03461 2.11035 Alpha virt. eigenvalues -- 2.19118 2.26520 2.28710 2.29050 2.31581 Alpha virt. eigenvalues -- 2.34812 2.41052 2.41681 2.49058 2.51446 Alpha virt. eigenvalues -- 2.53531 2.55516 2.72308 2.73835 2.81875 Alpha virt. eigenvalues -- 2.82943 2.86419 2.89240 3.03531 3.06152 Alpha virt. eigenvalues -- 3.25985 3.57556 3.97340 4.28430 4.34758 Alpha virt. eigenvalues -- 4.38684 4.48889 4.56422 4.84948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.938372 0.158577 -0.050469 0.001446 0.000092 0.001446 2 C 0.158577 4.798532 0.539878 -0.043739 -0.024095 -0.043739 3 C -0.050469 0.539878 5.070715 0.485418 -0.051803 -0.029193 4 C 0.001446 -0.043739 0.485418 4.695826 0.471364 -0.066182 5 N 0.000092 -0.024095 -0.051803 0.471364 6.724504 0.471364 6 C 0.001446 -0.043739 -0.029193 -0.066182 0.471364 4.695826 7 C -0.050469 0.539878 -0.032036 -0.029193 -0.051803 0.485418 8 H -0.001220 -0.037665 0.001543 0.000041 0.002189 -0.007635 9 H -0.000063 0.002754 -0.000465 0.003803 -0.036744 0.402364 10 H -0.000063 0.002754 -0.050748 0.402364 -0.036744 0.003803 11 H -0.001220 -0.037665 0.371161 -0.007635 0.002189 0.000041 12 H 0.303298 -0.020601 0.001387 -0.000021 0.000014 0.000124 13 H 0.303298 -0.020601 0.001704 0.000124 0.000014 -0.000021 14 H 0.296950 -0.014812 -0.001022 -0.000019 0.000019 -0.000019 7 8 9 10 11 12 1 N -0.050469 -0.001220 -0.000063 -0.000063 -0.001220 0.303298 2 C 0.539878 -0.037665 0.002754 0.002754 -0.037665 -0.020601 3 C -0.032036 0.001543 -0.000465 -0.050748 0.371161 0.001387 4 C -0.029193 0.000041 0.003803 0.402364 -0.007635 -0.000021 5 N -0.051803 0.002189 -0.036744 -0.036744 0.002189 0.000014 6 C 0.485418 -0.007635 0.402364 0.003803 0.000041 0.000124 7 C 5.070715 0.371161 -0.050748 -0.000465 0.001543 0.001704 8 H 0.371161 0.404811 0.000029 0.000008 -0.000052 0.002100 9 H -0.050748 0.000029 0.410246 -0.000008 0.000008 -0.000002 10 H -0.000465 0.000008 -0.000008 0.410246 0.000029 0.000002 11 H 0.001543 -0.000052 0.000008 0.000029 0.404811 -0.000039 12 H 0.001704 0.002100 -0.000002 0.000002 -0.000039 0.250133 13 H 0.001387 -0.000039 0.000002 -0.000002 0.002100 -0.008440 14 H -0.001022 0.000190 0.000001 0.000001 0.000190 -0.009261 13 14 1 N 0.303298 0.296950 2 C -0.020601 -0.014812 3 C 0.001704 -0.001022 4 C 0.000124 -0.000019 5 N 0.000014 0.000019 6 C -0.000021 -0.000019 7 C 0.001387 -0.001022 8 H -0.000039 0.000190 9 H 0.000002 0.000001 10 H -0.000002 0.000001 11 H 0.002100 0.000190 12 H -0.008440 -0.009261 13 H 0.250133 -0.009261 14 H -0.009261 0.254664 Mulliken charges: 1 1 N -0.899975 2 C 0.200543 3 C -0.256071 4 C 0.086403 5 N -0.470561 6 C 0.086403 7 C -0.256071 8 H 0.264538 9 H 0.268824 10 H 0.268824 11 H 0.264538 12 H 0.479603 13 H 0.479603 14 H 0.483399 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.542630 2 C 0.200543 3 C 0.008467 4 C 0.355227 5 N -0.470561 6 C 0.355227 7 C 0.008467 Electronic spatial extent (au): = 669.2037 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0925 Y= 9.9272 Z= 0.0000 Tot= 9.9276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3572 YY= -14.8805 ZZ= -27.2754 XY= 0.1992 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8528 YY= 12.6239 ZZ= 0.2289 XY= 0.1992 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8277 YYY= 93.5402 ZZZ= 0.0000 XYY= 0.4300 XXY= 10.7062 XXZ= 0.0000 XZZ= -1.3778 YZZ= 1.2014 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.1067 YYYY= -370.4176 ZZZZ= -224.4696 XXXY= 3.4853 XXXZ= 0.0000 YYYX= -0.2462 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.6106 XXZZ= -58.1045 YYZZ= -91.0313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0652 N-N= 2.829888533553D+02 E-N=-1.260277899469D+03 KE= 3.012069365684D+02 Symmetry A' KE= 2.175005573007D+02 Symmetry A" KE= 8.370637926769D+01 B after Tr= -0.000157 0.010989 -0.000169 Rot= 1.000000 -0.000875 -0.000012 0.000000 Ang= -0.10 deg. Final structure in terms of initial Z-matrix: N C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 N,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,4,B9,5,A8,6,D7,0 H,3,B10,4,A9,5,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.48899276 B2=1.38742422 B3=1.39905419 B4=1.34262526 B5=1.34262526 B6=1.38742422 B7=1.08766209 B8=1.08704147 B9=1.08704147 B10=1.08766209 B11=1.03039878 B12=1.03039878 B13=1.0311382 A1=118.83677757 A2=116.2179222 A3=123.61026288 A4=118.03724907 A5=122.30410116 A6=123.0548653 A7=120.17179981 A8=116.21791563 A9=120.72638205 A10=111.39033146 A11=111.39033146 A12=111.77508859 D1=-178.80647744 D2=0.28902213 D3=-0.04824774 D4=-0.54692691 D5=-179.78290977 D6=179.65535758 D7=179.898153 D8=179.96742302 D9=-150.64692862 D10=-31.03236123 D11=89.16035508 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 (amino)\\1,1\N,0.0002006038,-0.0140566886,-0.0003695185\C,0.00012 75497,-0.0089376074,1.488614436\C,1.2154744499,-0.0071042395,2.1578487 094\C,1.1516019654,-0.0284189076,3.5552815722\N,0.0007908599,-0.055417 0704,4.2463296771\C,-1.1503220142,-0.0612697121,3.5552815729\C,-1.2147 767282,-0.0417864041,2.1578487101\H,-2.1742770745,-0.0470637229,1.6456 572849\H,-2.0638478372,-0.0815834365,4.1441084472\H,2.0653354406,-0.02 2655777,4.144108446\H,2.1747346426,0.0150011128,1.6456572836\H,-0.8358 473774,0.4552691558,-0.3778329848\H,0.8225153217,0.478935684,-0.377832 9853\H,0.0138833088,-0.9728322064,-0.3795901286\\Version=EM64L-G09RevD .01\State=1-A'\HF=-302.0635862\MP2=-303.0159831\RMSD=6.645e-09\RMSF=2. 220e-05\Dipole=-0.000248,0.017376,-3.8774799\PG=CS [SG(C1H1N2),X(C4H6) ]\\@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 5 minutes 52.6 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 19 20:10:02 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-13362/350611/Gau-11274.chk" --------------------------- 4-aminopyridine + H (amino) --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0001429975,-0.0100201292,-0.0003199878 C,0,0.0000699434,-0.004901048,1.4886639667 C,0,1.2154168436,-0.0030676801,2.1578982401 C,0,1.1515443591,-0.0243823483,3.5553311029 N,0,0.0007332536,-0.051380511,4.2463792078 C,0,-1.1503796205,-0.0572331527,3.5553311036 C,0,-1.2148343345,-0.0377498447,2.1578982409 H,0,-2.1743346808,-0.0430271635,1.6457068157 H,0,-2.0639054435,-0.0775468771,4.144157978 H,0,2.0652778343,-0.0186192176,4.1441579768 H,0,2.1746770364,0.0190376722,1.6457068144 H,0,-0.8359049837,0.4593057151,-0.377783454 H,0,0.8224577154,0.4829722433,-0.3777834545 H,0,0.0138257025,-0.9687956471,-0.3795405979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.489 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0304 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0304 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0311 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3874 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3874 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3991 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.087 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3426 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3991 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.087 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0877 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.3903 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.3903 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.7751 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 107.182 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.4311 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.4311 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8368 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.8368 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 122.3041 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.2179 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.0549 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.7264 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.6103 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.1718 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 116.2179 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 118.0372 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 123.6103 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 116.2179 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 120.1718 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 116.2179 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 123.0549 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.7264 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -150.6469 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,7) 31.0324 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -31.0324 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,7) 150.6469 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 89.1604 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,7) -89.1604 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -178.8065 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,11) 1.5234 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.5469 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,11) 179.7829 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) 178.8065 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) -1.5234 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.5469 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.7829 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.289 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) -179.6554 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,5) 179.9674 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,10) 0.023 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.0482 calculate D2E/DX2 analytically ! ! D20 D(10,4,5,6) 179.8982 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 0.0482 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,9) -179.8982 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,2) -0.289 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) -179.9674 calculate D2E/DX2 analytically ! ! D25 D(9,6,7,2) 179.6554 calculate D2E/DX2 analytically ! ! D26 D(9,6,7,8) -0.023 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 7 0 0.000143 -0.010020 -0.000320 2 6 0 0.000070 -0.004901 1.488664 3 6 0 1.215417 -0.003068 2.157898 4 6 0 1.151544 -0.024382 3.555331 5 7 0 0.000733 -0.051381 4.246379 6 6 0 -1.150380 -0.057233 3.555331 7 6 0 -1.214834 -0.037750 2.157898 8 1 0 -2.174335 -0.043027 1.645707 9 1 0 -2.063905 -0.077547 4.144158 10 1 0 2.065278 -0.018619 4.144158 11 1 0 2.174677 0.019038 1.645707 12 1 0 -0.835905 0.459306 -0.377783 13 1 0 0.822458 0.482972 -0.377783 14 1 0 0.013826 -0.968796 -0.379541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.488993 0.000000 3 C 2.476862 1.387424 0.000000 4 C 3.737457 2.365880 1.399054 0.000000 5 N 4.246901 2.758107 2.416515 1.342625 0.000000 6 C 3.737457 2.365880 2.748226 2.302158 1.342625 7 C 2.476862 1.387424 2.430499 2.748226 2.416515 8 H 2.727425 2.180402 3.428462 3.835164 3.390352 9 H 4.630503 3.364063 3.834675 3.269352 2.067333 10 H 4.630503 3.364063 2.160494 1.087041 2.067333 11 H 2.727425 2.180402 1.087662 2.166876 3.390352 12 H 1.030399 2.097133 3.294145 4.433204 4.726906 13 H 1.030399 2.097133 2.611577 3.979334 4.726906 14 H 1.031138 2.102254 2.969015 4.203515 4.716032 6 7 8 9 10 6 C 0.000000 7 C 1.399054 0.000000 8 H 2.166876 1.087662 0.000000 9 H 1.087041 2.160494 2.501129 0.000000 10 H 3.269352 3.834675 4.921094 4.129604 0.000000 11 H 3.835164 3.428462 4.349455 4.921094 2.501129 12 H 3.979334 2.611577 2.477548 4.716370 5.393814 13 H 4.433204 3.294145 3.654032 5.393814 4.716370 14 H 4.203515 2.969015 3.121974 5.057187 5.057187 11 12 13 14 11 H 0.000000 12 H 3.654032 0.000000 13 H 2.477548 1.658532 0.000000 14 H 3.121974 1.661782 1.661782 0.000000 Stoichiometry C5H7N2(1+) Framework group CS[SG(CHN2),X(C4H6)] Deg. of freedom 20 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 7 0 0.017417 2.307327 0.000000 2 6 0 -0.009437 0.818576 0.000000 3 6 0 -0.003698 0.149187 1.215249 4 6 0 -0.003698 -1.248395 1.151079 5 7 0 -0.003213 -1.939524 0.000000 6 6 0 -0.003698 -1.248395 -1.151079 7 6 0 -0.003698 0.149187 -1.215249 8 1 0 -0.004636 0.661446 -2.174727 9 1 0 -0.005019 -1.837265 -2.064802 10 1 0 -0.005019 -1.837265 2.064802 11 1 0 -0.004636 0.661446 2.174727 12 1 0 -0.458230 2.691774 -0.829266 13 1 0 -0.458230 2.691774 0.829266 14 1 0 0.981724 2.672510 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7329446 2.4803102 1.7480202 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 48 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 48 symmetry adapted basis functions of A" symmetry. 119 basis functions, 224 primitive gaussians, 119 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 282.9888533553 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= 6.97D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/350611/Gau-11274.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') (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) = -302.063586216 A.U. after 1 cycles NFock= 1 Conv=0.94D-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= 35735786 words. Actual scratch disk usage= 32651498 words. GetIJB would need an additional 89637649 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 = 0.4601892250D-01 E2= -0.1270263417D+00 alpha-beta T2 = 0.2414107960D+00 E2= -0.6983441606D+00 beta-beta T2 = 0.4601892250D-01 E2= -0.1270263417D+00 ANorm= 0.1154750467D+01 E2 = -0.9523968440D+00 EUMP2 = -0.30301598306009D+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. 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= 2.63D+01 3.29D+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= 1.53D+00 3.10D-01. 42 vectors produced by pass 2 Test12= 5.22D-15 2.22D-09 XBig12= 1.67D-02 3.79D-02. 42 vectors produced by pass 3 Test12= 5.22D-15 2.22D-09 XBig12= 1.47D-04 2.26D-03. 42 vectors produced by pass 4 Test12= 5.22D-15 2.22D-09 XBig12= 8.71D-07 1.52D-04. 42 vectors produced by pass 5 Test12= 5.22D-15 2.22D-09 XBig12= 5.03D-09 1.62D-05. 38 vectors produced by pass 6 Test12= 5.22D-15 2.22D-09 XBig12= 2.35D-11 7.54D-07. 4 vectors produced by pass 7 Test12= 5.22D-15 2.22D-09 XBig12= 1.25D-13 6.31D-08. 2 vectors produced by pass 8 Test12= 5.22D-15 2.22D-09 XBig12= 6.42D-16 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 296 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= 33100585 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 501078 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 = 0.4601892250D-01 E2= -0.1270263417D+00 alpha-beta T2 = 0.2414107960D+00 E2= -0.6983441606D+00 beta-beta T2 = 0.4601892250D-01 E2= -0.1270263417D+00 ANorm= 0.1633063772D+01 E2 = -0.9523968440D+00 EUMP2 = -0.30301598306009D+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=4.75D-03 Max=7.19D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.30D-03 Max=2.10D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.19D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.29D-04 Max=7.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.16D-05 Max=1.96D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.08D-05 Max=2.79D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.92D-06 Max=5.52D-05 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=1.59D-06 Max=1.78D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=3.29D-07 Max=4.14D-06 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=7.70D-08 Max=1.39D-06 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=2.67D-08 Max=2.85D-07 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=6.16D-09 Max=9.01D-08 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-09 Max=1.64D-08 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=6.59D-10 Max=9.36D-09 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.61D-10 Max=4.20D-09 NDo= 1 LinEq1: Iter= 15 NonCon= 0 RMS=3.57D-11 Max=7.44D-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 (A') (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') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -15.92176 -15.73111 -11.50063 -11.44194 -11.44192 Alpha occ. eigenvalues -- -11.42677 -11.42675 -1.53237 -1.41567 -1.26289 Alpha occ. eigenvalues -- -1.20690 -1.04617 -1.04267 -0.97793 -0.96197 Alpha occ. eigenvalues -- -0.91706 -0.83794 -0.82602 -0.78333 -0.77137 Alpha occ. eigenvalues -- -0.70489 -0.69295 -0.57394 -0.56021 -0.51177 Alpha virt. eigenvalues -- -0.06003 -0.03520 -0.02996 0.04229 0.04752 Alpha virt. eigenvalues -- 0.07881 0.13845 0.17351 0.18534 0.18604 Alpha virt. eigenvalues -- 0.18837 0.26410 0.31739 0.32234 0.32944 Alpha virt. eigenvalues -- 0.48280 0.51133 0.55071 0.55890 0.57683 Alpha virt. eigenvalues -- 0.62006 0.63097 0.64006 0.64499 0.64978 Alpha virt. eigenvalues -- 0.72639 0.72644 0.74298 0.76789 0.77312 Alpha virt. eigenvalues -- 0.81342 0.85798 0.87731 0.88068 0.89961 Alpha virt. eigenvalues -- 0.92523 0.92927 0.95369 0.95686 0.98404 Alpha virt. eigenvalues -- 1.00956 1.03450 1.04531 1.14027 1.15791 Alpha virt. eigenvalues -- 1.20805 1.22888 1.27978 1.32572 1.39603 Alpha virt. eigenvalues -- 1.40491 1.52713 1.55214 1.55804 1.61714 Alpha virt. eigenvalues -- 1.61831 1.63465 1.76205 1.88361 1.91680 Alpha virt. eigenvalues -- 1.93897 1.95439 1.97322 2.03461 2.11035 Alpha virt. eigenvalues -- 2.19118 2.26520 2.28710 2.29050 2.31581 Alpha virt. eigenvalues -- 2.34812 2.41052 2.41681 2.49058 2.51446 Alpha virt. eigenvalues -- 2.53531 2.55516 2.72308 2.73835 2.81875 Alpha virt. eigenvalues -- 2.82943 2.86419 2.89240 3.03531 3.06152 Alpha virt. eigenvalues -- 3.25985 3.57556 3.97340 4.28430 4.34758 Alpha virt. eigenvalues -- 4.38684 4.48889 4.56422 4.84948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.938372 0.158577 -0.050469 0.001446 0.000092 0.001446 2 C 0.158577 4.798532 0.539878 -0.043739 -0.024095 -0.043739 3 C -0.050469 0.539878 5.070715 0.485418 -0.051803 -0.029193 4 C 0.001446 -0.043739 0.485418 4.695826 0.471364 -0.066182 5 N 0.000092 -0.024095 -0.051803 0.471364 6.724504 0.471364 6 C 0.001446 -0.043739 -0.029193 -0.066182 0.471364 4.695826 7 C -0.050469 0.539878 -0.032036 -0.029193 -0.051803 0.485418 8 H -0.001220 -0.037665 0.001543 0.000041 0.002189 -0.007635 9 H -0.000063 0.002754 -0.000465 0.003803 -0.036744 0.402364 10 H -0.000063 0.002754 -0.050748 0.402364 -0.036744 0.003803 11 H -0.001220 -0.037665 0.371161 -0.007635 0.002189 0.000041 12 H 0.303298 -0.020601 0.001387 -0.000021 0.000014 0.000124 13 H 0.303298 -0.020601 0.001704 0.000124 0.000014 -0.000021 14 H 0.296950 -0.014812 -0.001022 -0.000019 0.000019 -0.000019 7 8 9 10 11 12 1 N -0.050469 -0.001220 -0.000063 -0.000063 -0.001220 0.303298 2 C 0.539878 -0.037665 0.002754 0.002754 -0.037665 -0.020601 3 C -0.032036 0.001543 -0.000465 -0.050748 0.371161 0.001387 4 C -0.029193 0.000041 0.003803 0.402364 -0.007635 -0.000021 5 N -0.051803 0.002189 -0.036744 -0.036744 0.002189 0.000014 6 C 0.485418 -0.007635 0.402364 0.003803 0.000041 0.000124 7 C 5.070715 0.371161 -0.050748 -0.000465 0.001543 0.001704 8 H 0.371161 0.404811 0.000029 0.000008 -0.000052 0.002100 9 H -0.050748 0.000029 0.410246 -0.000008 0.000008 -0.000002 10 H -0.000465 0.000008 -0.000008 0.410246 0.000029 0.000002 11 H 0.001543 -0.000052 0.000008 0.000029 0.404811 -0.000039 12 H 0.001704 0.002100 -0.000002 0.000002 -0.000039 0.250133 13 H 0.001387 -0.000039 0.000002 -0.000002 0.002100 -0.008440 14 H -0.001022 0.000190 0.000001 0.000001 0.000190 -0.009261 13 14 1 N 0.303298 0.296950 2 C -0.020601 -0.014812 3 C 0.001704 -0.001022 4 C 0.000124 -0.000019 5 N 0.000014 0.000019 6 C -0.000021 -0.000019 7 C 0.001387 -0.001022 8 H -0.000039 0.000190 9 H 0.000002 0.000001 10 H -0.000002 0.000001 11 H 0.002100 0.000190 12 H -0.008440 -0.009261 13 H 0.250133 -0.009261 14 H -0.009261 0.254664 Mulliken charges: 1 1 N -0.899975 2 C 0.200543 3 C -0.256071 4 C 0.086403 5 N -0.470561 6 C 0.086403 7 C -0.256071 8 H 0.264538 9 H 0.268824 10 H 0.268824 11 H 0.264538 12 H 0.479603 13 H 0.479603 14 H 0.483399 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.542630 2 C 0.200543 3 C 0.008467 4 C 0.355227 5 N -0.470561 6 C 0.355227 7 C 0.008467 APT charges: 1 1 N -0.278296 2 C 0.305123 3 C -0.139648 4 C 0.190343 5 N -0.290833 6 C 0.190343 7 C -0.139648 8 H 0.091522 9 H 0.075393 10 H 0.075393 11 H 0.091522 12 H 0.279681 13 H 0.279681 14 H 0.269422 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.550489 2 C 0.305123 3 C -0.048126 4 C 0.265736 5 N -0.290833 6 C 0.265736 7 C -0.048126 Electronic spatial extent (au): = 669.2037 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0925 Y= 9.9272 Z= 0.0000 Tot= 9.9276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.3572 YY= -14.8805 ZZ= -27.2754 XY= 0.1992 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8528 YY= 12.6239 ZZ= 0.2289 XY= 0.1992 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8277 YYY= 93.5402 ZZZ= 0.0000 XYY= 0.4300 XXY= 10.7062 XXZ= 0.0000 XZZ= -1.3778 YZZ= 1.2014 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.1067 YYYY= -370.4176 ZZZZ= -224.4696 XXXY= 3.4853 XXXZ= 0.0000 YYYX= -0.2462 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.6106 XXZZ= -58.1045 YYZZ= -91.0313 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.0652 N-N= 2.829888533553D+02 E-N=-1.260277899789D+03 KE= 3.012069366730D+02 Symmetry A' KE= 2.175005574433D+02 Symmetry A" KE= 8.370637922964D+01 Exact polarizability: 25.701 -0.004 70.649 0.000 0.000 69.707 Approx polarizability: 28.517 -0.077 66.558 0.000 0.000 69.950 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 --- -0.0011 -0.0008 -0.0007 0.8786 1.9668 2.1981 Low frequencies --- 38.0190 210.6141 351.4342 Diagonal vibrational polarizability: 12.9153093 4.7201200 4.6325063 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 -- 38.0154 210.6141 351.4342 Red. masses -- 1.0324 4.0105 2.7851 Frc consts -- 0.0009 0.1048 0.2027 IR Inten -- 0.0834 8.6238 6.0893 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.23 -0.01 0.00 0.00 0.00 0.22 2 6 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 -0.17 3 6 -0.02 0.00 0.00 -0.22 0.00 0.00 -0.03 0.06 -0.15 4 6 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.08 0.02 5 7 0.00 0.00 0.00 0.25 0.00 0.00 0.00 0.00 0.07 6 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.03 -0.08 0.02 7 6 0.02 0.00 0.00 -0.22 0.00 0.00 0.03 -0.06 -0.15 8 1 0.04 0.00 0.00 -0.28 0.00 0.00 0.06 -0.16 -0.20 9 1 0.04 0.00 0.00 0.11 0.00 0.00 -0.08 -0.17 0.08 10 1 -0.04 0.00 0.00 0.11 0.00 0.00 0.08 0.17 0.08 11 1 -0.04 0.00 0.00 -0.28 0.00 0.00 -0.06 0.16 -0.20 12 1 -0.50 0.01 0.28 0.37 0.16 0.00 -0.02 0.32 0.39 13 1 0.50 -0.01 0.28 0.37 0.16 0.00 0.02 -0.32 0.39 14 1 0.00 0.00 -0.58 0.35 -0.35 0.00 0.00 0.00 0.34 4 5 6 A" A' A' Frequencies -- 369.5683 455.1006 511.9187 Red. masses -- 2.6531 3.9937 5.9992 Frc consts -- 0.2135 0.4874 0.9263 IR Inten -- 0.1243 31.0653 16.6923 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 -0.01 0.03 0.00 0.01 0.39 0.00 2 6 0.00 0.00 -0.02 0.41 0.01 0.00 -0.05 0.22 0.00 3 6 0.19 0.01 -0.02 -0.13 -0.01 -0.01 0.01 -0.06 -0.13 4 6 -0.19 0.01 0.00 -0.10 -0.01 -0.01 0.01 -0.12 -0.12 5 7 0.00 0.00 0.01 0.19 -0.02 0.00 -0.02 -0.33 0.00 6 6 0.19 -0.01 0.00 -0.10 -0.01 0.01 0.01 -0.12 0.12 7 6 -0.19 -0.01 -0.02 -0.13 -0.01 0.01 0.01 -0.06 0.13 8 1 -0.41 -0.03 -0.03 -0.32 -0.02 0.00 0.04 -0.26 0.02 9 1 0.50 -0.03 0.01 -0.34 0.00 0.00 0.05 0.04 0.01 10 1 -0.50 0.03 0.01 -0.34 0.00 0.00 0.05 0.04 -0.01 11 1 0.41 0.03 -0.03 -0.32 -0.02 0.00 0.04 -0.26 -0.02 12 1 0.00 0.04 0.05 -0.17 -0.15 0.00 0.02 0.40 -0.01 13 1 0.00 -0.04 0.05 -0.17 -0.15 0.00 0.02 0.40 0.01 14 1 0.00 0.00 0.05 -0.16 0.42 0.00 0.03 0.34 0.00 7 8 9 A' A" A' Frequencies -- 655.4997 674.2642 784.2105 Red. masses -- 5.0268 6.7948 1.2334 Frc consts -- 1.2726 1.8201 0.4469 IR Inten -- 11.4644 0.2613 33.6479 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.00 0.00 0.00 0.00 0.06 -0.01 -0.02 0.00 2 6 -0.19 0.00 0.00 0.00 0.00 0.13 0.00 0.01 0.00 3 6 0.24 0.00 -0.01 0.00 0.26 0.20 0.04 0.01 -0.01 4 6 -0.24 0.00 0.00 0.00 0.28 -0.24 0.07 0.01 -0.01 5 7 0.28 0.00 0.00 0.00 0.00 -0.12 -0.06 -0.01 0.00 6 6 -0.24 0.00 0.00 0.00 -0.28 -0.24 0.07 0.01 0.01 7 6 0.24 0.00 0.01 0.00 -0.26 0.20 0.04 0.01 0.01 8 1 -0.10 0.00 0.00 0.00 -0.09 0.29 -0.64 -0.01 0.01 9 1 -0.54 0.01 0.00 0.00 -0.24 -0.28 -0.26 0.03 0.00 10 1 -0.54 0.01 0.00 0.00 0.24 -0.28 -0.26 0.03 0.00 11 1 -0.10 0.00 0.00 0.00 0.09 0.29 -0.64 -0.01 -0.01 12 1 0.03 0.07 0.00 -0.01 0.05 0.09 0.04 0.03 -0.01 13 1 0.03 0.07 0.00 0.01 -0.05 0.09 0.04 0.03 0.01 14 1 0.03 -0.16 0.00 0.00 0.00 0.08 0.03 -0.11 0.00 10 11 12 A' A" A' Frequencies -- 801.8934 819.5710 932.1879 Red. masses -- 4.9280 1.2602 1.1808 Frc consts -- 1.8670 0.4987 0.6046 IR Inten -- 6.8372 0.0073 0.9247 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.29 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 -0.11 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 3 6 0.02 -0.10 0.19 -0.10 0.00 0.00 -0.04 0.00 0.00 4 6 0.02 -0.13 0.19 -0.02 0.00 0.00 0.08 0.00 0.00 5 7 -0.01 0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.13 -0.19 0.02 0.00 0.00 0.08 0.00 0.00 7 6 0.02 -0.10 -0.19 0.10 0.00 0.00 -0.04 0.00 0.00 8 1 -0.17 0.01 -0.14 -0.67 0.00 0.00 0.33 0.01 0.00 9 1 -0.06 -0.40 -0.03 -0.18 0.00 0.00 -0.62 0.00 0.00 10 1 -0.06 -0.40 0.03 0.18 0.00 0.00 -0.62 0.00 0.00 11 1 -0.17 0.01 0.14 0.67 0.00 0.00 0.33 0.01 0.00 12 1 0.02 0.30 0.00 0.00 0.01 0.00 0.01 0.02 0.00 13 1 0.02 0.30 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 14 1 0.02 0.24 0.00 0.00 0.00 -0.01 0.01 -0.04 0.00 13 14 15 A" A' A" Frequencies -- 974.3092 1011.0524 1045.5099 Red. masses -- 1.4209 7.0146 1.3521 Frc consts -- 0.7947 4.2248 0.8708 IR Inten -- 0.0200 0.2307 13.4824 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 0.00 -0.01 0.10 0.00 0.00 0.00 -0.04 3 6 -0.05 0.00 0.00 0.00 -0.21 -0.33 0.00 0.01 0.06 4 6 0.13 0.00 0.00 0.00 -0.04 -0.05 -0.01 -0.04 0.02 5 7 0.00 0.00 0.00 0.00 0.43 0.00 0.00 0.00 -0.03 6 6 -0.13 0.00 0.00 0.00 -0.04 0.05 0.01 0.04 0.02 7 6 0.05 0.00 0.00 0.00 -0.21 0.33 0.00 -0.01 0.06 8 1 -0.15 0.00 0.00 0.01 -0.40 0.25 0.01 0.01 0.08 9 1 0.68 0.00 0.00 -0.03 -0.08 0.08 -0.02 0.12 -0.03 10 1 -0.68 0.00 0.00 -0.03 -0.08 -0.08 0.02 -0.12 -0.03 11 1 0.15 0.00 0.00 0.01 -0.40 -0.25 -0.01 -0.01 0.08 12 1 0.00 0.02 0.01 -0.01 -0.04 -0.01 -0.03 0.63 0.18 13 1 0.00 -0.02 0.01 -0.01 -0.04 0.01 0.03 -0.63 0.18 14 1 0.00 0.00 0.01 -0.01 0.04 0.00 0.00 0.00 0.28 16 17 18 A' A' A" Frequencies -- 1095.8525 1105.1367 1137.8633 Red. masses -- 2.0958 1.4017 1.4391 Frc consts -- 1.4829 1.0087 1.0978 IR Inten -- 3.7260 24.0740 0.3060 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 -0.02 0.00 0.12 0.00 0.00 0.00 0.00 -0.03 2 6 -0.05 0.07 0.00 -0.10 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.03 -0.10 0.01 -0.01 0.04 0.00 -0.09 -0.03 4 6 0.01 -0.06 0.17 0.01 0.02 -0.05 0.00 0.08 -0.03 5 7 0.00 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.07 6 6 0.01 -0.06 -0.17 0.01 0.02 0.05 0.00 -0.08 -0.03 7 6 0.00 0.03 0.10 0.01 -0.01 -0.04 0.00 0.09 -0.03 8 1 -0.03 0.44 0.31 -0.06 -0.15 -0.12 0.00 0.56 0.21 9 1 -0.02 0.01 -0.22 -0.04 -0.01 0.07 0.00 -0.31 0.11 10 1 -0.02 0.01 0.22 -0.04 -0.01 -0.07 0.00 0.31 0.11 11 1 -0.03 0.44 -0.31 -0.06 -0.15 0.12 0.00 -0.56 0.21 12 1 -0.12 -0.18 0.03 -0.25 -0.34 0.06 -0.01 0.11 0.02 13 1 -0.12 -0.18 -0.03 -0.25 -0.34 -0.06 0.01 -0.11 0.02 14 1 -0.07 0.32 0.00 -0.14 0.70 0.00 0.00 0.00 0.05 19 20 21 A' A' A" Frequencies -- 1211.3758 1271.0136 1395.5895 Red. masses -- 3.0889 1.3050 1.3112 Frc consts -- 2.6707 1.2421 1.5046 IR Inten -- 0.5141 2.3502 0.3925 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 2 6 0.01 0.36 0.00 0.00 0.04 0.00 0.00 0.00 -0.07 3 6 0.00 0.04 0.06 0.00 0.05 0.01 0.00 0.08 -0.02 4 6 0.00 -0.08 0.09 0.00 -0.06 -0.08 0.00 -0.01 0.01 5 7 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.08 6 6 0.00 -0.08 -0.09 0.00 -0.06 0.08 0.00 0.01 0.01 7 6 0.00 0.04 -0.06 0.00 0.05 -0.01 0.00 -0.08 -0.02 8 1 0.02 -0.45 -0.35 0.00 0.34 0.14 0.00 0.36 0.21 9 1 0.01 -0.24 0.00 0.00 -0.47 0.36 0.00 0.47 -0.28 10 1 0.01 -0.24 0.00 0.00 -0.47 -0.36 0.00 -0.47 -0.28 11 1 0.02 -0.45 0.35 0.00 0.34 -0.14 0.00 -0.36 0.21 12 1 0.03 -0.11 -0.02 0.00 -0.01 0.01 0.02 -0.09 -0.03 13 1 0.03 -0.11 0.02 0.00 -0.01 -0.01 -0.02 0.09 -0.03 14 1 0.01 -0.19 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 22 23 24 A" A" A' Frequencies -- 1417.1033 1470.2876 1536.8955 Red. masses -- 8.2035 2.1525 1.9949 Frc consts -- 9.7063 2.7416 2.7762 IR Inten -- 2.1492 30.6427 31.0859 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.05 0.00 2 6 0.00 0.00 0.31 0.00 0.00 0.08 0.00 -0.11 0.00 3 6 0.00 0.17 -0.11 0.00 -0.14 0.00 0.00 0.04 -0.09 4 6 0.00 -0.29 -0.26 0.00 0.11 -0.06 0.00 0.11 0.11 5 7 0.00 0.00 0.38 0.00 0.00 0.15 0.00 -0.08 0.00 6 6 0.00 0.29 -0.26 0.00 -0.11 -0.06 0.00 0.11 -0.11 7 6 0.00 -0.17 -0.11 0.00 0.14 0.00 0.00 0.04 0.09 8 1 0.00 -0.12 -0.08 0.00 -0.30 -0.25 0.00 -0.33 -0.09 9 1 0.00 -0.30 0.14 0.00 0.36 -0.39 0.00 -0.49 0.28 10 1 0.00 0.30 0.14 0.00 -0.36 -0.39 0.00 -0.49 -0.28 11 1 0.00 0.12 -0.08 0.00 0.30 -0.25 0.00 -0.33 0.09 12 1 -0.03 0.19 0.06 -0.03 0.09 0.03 -0.02 -0.10 -0.05 13 1 0.03 -0.19 0.06 0.03 -0.09 0.03 -0.02 -0.10 0.05 14 1 0.00 0.00 0.16 0.00 0.00 0.08 0.05 -0.09 0.00 25 26 27 A' A' A" Frequencies -- 1568.1594 1633.7558 1667.6512 Red. masses -- 1.1964 4.8967 3.3638 Frc consts -- 1.7334 7.7006 5.5117 IR Inten -- 157.3020 29.6460 53.0656 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.11 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 0.00 0.00 0.21 0.00 0.00 0.00 0.30 3 6 0.00 0.01 0.01 0.00 -0.29 0.10 0.00 0.07 -0.16 4 6 0.00 -0.03 -0.02 0.00 0.23 0.04 0.00 0.06 0.11 5 7 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.00 -0.14 6 6 0.00 -0.03 0.02 0.00 0.23 -0.04 0.00 -0.06 0.11 7 6 0.00 0.01 -0.01 0.00 -0.29 -0.10 0.00 -0.07 -0.16 8 1 0.00 0.03 0.00 0.00 0.39 0.26 -0.01 0.14 -0.08 9 1 0.00 0.07 -0.05 0.00 -0.13 0.22 0.00 0.17 -0.04 10 1 0.00 0.07 0.05 0.00 -0.13 -0.22 0.00 -0.17 -0.04 11 1 0.00 0.03 0.00 0.00 0.39 -0.26 0.01 -0.14 -0.08 12 1 -0.15 -0.51 -0.18 -0.04 -0.14 -0.05 -0.33 -0.09 0.08 13 1 -0.15 -0.51 0.18 -0.04 -0.14 0.05 0.33 0.09 0.08 14 1 0.22 -0.53 0.00 0.07 -0.17 0.00 0.00 0.00 0.66 28 29 30 A' A" A' Frequencies -- 1707.4246 1721.4141 3236.9796 Red. masses -- 1.0450 1.2590 1.0937 Frc consts -- 1.7950 2.1981 6.7516 IR Inten -- 63.7062 21.8232 0.0009 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.03 0.05 4 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.01 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 0.01 0.02 7 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.03 -0.05 8 1 0.00 -0.01 0.00 0.01 0.03 -0.04 0.00 -0.31 0.59 9 1 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 -0.13 -0.20 10 1 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 -0.13 0.20 11 1 0.00 -0.01 0.00 -0.01 -0.03 -0.04 0.00 -0.31 -0.59 12 1 -0.49 0.19 0.40 0.38 0.32 -0.05 0.00 -0.01 0.00 13 1 -0.49 0.19 -0.40 -0.38 -0.32 -0.05 0.00 -0.01 0.00 14 1 0.15 -0.32 0.00 0.00 0.00 -0.69 0.00 0.00 0.00 31 32 33 A" A" A' Frequencies -- 3237.9671 3254.7808 3257.2614 Red. masses -- 1.0925 1.0947 1.0984 Frc consts -- 6.7483 6.8329 6.8663 IR Inten -- 3.0948 0.1606 0.2409 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.05 0.00 -0.01 -0.02 0.00 0.01 0.02 4 6 0.00 0.01 -0.02 0.00 0.03 -0.05 0.00 -0.03 0.05 5 7 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 -0.03 -0.05 0.00 -0.03 -0.05 7 6 0.00 -0.03 0.05 0.00 0.01 -0.02 0.00 0.01 -0.02 8 1 0.00 0.31 -0.59 0.00 -0.11 0.20 0.00 -0.11 0.20 9 1 0.00 0.13 0.20 0.00 0.37 0.56 0.00 0.37 0.56 10 1 0.00 -0.13 0.20 0.00 -0.37 0.56 0.00 0.37 -0.56 11 1 0.00 -0.31 -0.59 0.00 0.11 0.20 0.00 -0.11 -0.20 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A' A" Frequencies -- 3388.1651 3490.3952 3499.3117 Red. masses -- 1.0316 1.0939 1.0929 Frc consts -- 6.9776 7.8517 7.8848 IR Inten -- 84.6492 143.7774 108.1071 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.04 0.00 -0.08 0.00 0.00 0.00 0.00 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.26 -0.19 0.45 0.20 -0.16 0.36 0.33 -0.26 0.57 13 1 0.26 -0.19 -0.45 0.20 -0.16 -0.36 -0.33 0.26 0.57 14 1 -0.59 -0.20 0.00 0.73 0.26 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 -- 314.801786 727.627202 1032.448710 X 0.004093 0.000000 0.999992 Y 0.999992 0.000000 -0.004093 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27514 0.11904 0.08389 Rotational constants (GHZ): 5.73294 2.48031 1.74802 Zero-point vibrational energy 316648.7 (Joules/Mol) 75.68086 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.70 303.03 505.63 531.73 654.79 (Kelvin) 736.54 943.12 970.11 1128.30 1153.74 1179.18 1341.21 1401.81 1454.68 1504.25 1576.69 1590.04 1637.13 1742.90 1828.70 2007.94 2038.89 2115.41 2211.25 2256.23 2350.61 2399.38 2456.60 2476.73 4657.29 4658.71 4682.90 4686.47 4874.81 5021.89 5034.72 Zero-point correction= 0.120605 (Hartree/Particle) Thermal correction to Energy= 0.126798 Thermal correction to Enthalpy= 0.127742 Thermal correction to Gibbs Free Energy= 0.089908 Sum of electronic and zero-point Energies= -302.895378 Sum of electronic and thermal Energies= -302.889185 Sum of electronic and thermal Enthalpies= -302.888241 Sum of electronic and thermal Free Energies= -302.926075 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.567 22.488 79.628 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.567 Rotational 0.889 2.981 26.961 Vibrational 77.789 16.527 13.100 Vibration 1 0.594 1.982 5.360 Vibration 2 0.643 1.825 2.038 Vibration 3 0.728 1.572 1.160 Vibration 4 0.742 1.535 1.082 Vibration 5 0.813 1.350 0.781 Vibration 6 0.867 1.224 0.629 Q Log10(Q) Ln(Q) Total Bot 0.441725D-41 -41.354848 -95.223057 Total V=0 0.131687D+15 14.119543 32.511449 Vib (Bot) 0.696530D-54 -54.157060 -124.701239 Vib (Bot) 1 0.544344D+01 0.735874 1.694411 Vib (Bot) 2 0.942802D+00 -0.025580 -0.058899 Vib (Bot) 3 0.524501D+00 -0.280254 -0.645308 Vib (Bot) 4 0.492771D+00 -0.307355 -0.707710 Vib (Bot) 5 0.375248D+00 -0.425682 -0.980169 Vib (Bot) 6 0.317642D+00 -0.498063 -1.146832 Vib (V=0) 0.207649D+02 1.317331 3.033266 Vib (V=0) 1 0.596636D+01 0.775709 1.786136 Vib (V=0) 2 0.156718D+01 0.195119 0.449278 Vib (V=0) 3 0.122464D+01 0.088008 0.202646 Vib (V=0) 4 0.120201D+01 0.079910 0.183998 Vib (V=0) 5 0.112515D+01 0.051210 0.117915 Vib (V=0) 6 0.109236D+01 0.038368 0.088345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.364299D+08 7.561458 17.410901 Rotational 0.174082D+06 5.240754 12.067281 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000378 -0.000026483 -0.000014938 2 6 -0.000000352 0.000024632 0.000045308 3 6 0.000037235 -0.000014446 -0.000016765 4 6 -0.000045631 -0.000015066 0.000041734 5 7 -0.000000141 0.000009902 -0.000059026 6 6 0.000046042 -0.000013757 0.000041734 7 6 -0.000036807 -0.000015503 -0.000016765 8 1 0.000008658 0.000008681 -0.000011120 9 1 -0.000005781 0.000006664 -0.000007668 10 1 0.000005589 0.000006826 -0.000007668 11 1 -0.000008902 0.000008431 -0.000011120 12 1 -0.000015684 0.000004499 0.000000906 13 1 0.000015550 0.000004945 0.000000906 14 1 -0.000000152 0.000010675 0.000014481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059026 RMS 0.000022200 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031723 RMS 0.000011517 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 --- 0.00009 0.01138 0.01400 0.01897 0.02170 Eigenvalues --- 0.02334 0.02873 0.03329 0.03737 0.06771 Eigenvalues --- 0.06794 0.11543 0.11811 0.13285 0.13405 Eigenvalues --- 0.13744 0.14184 0.15204 0.18232 0.19005 Eigenvalues --- 0.22180 0.23055 0.31819 0.32881 0.36874 Eigenvalues --- 0.36950 0.37168 0.37169 0.42589 0.42935 Eigenvalues --- 0.42962 0.43454 0.45166 0.48338 0.52278 Eigenvalues --- 0.55197 Angle between quadratic step and forces= 58.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014187 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.13D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81379 0.00000 0.00000 0.00005 0.00005 2.81384 R2 1.94717 0.00001 0.00000 0.00003 0.00003 1.94720 R3 1.94717 0.00001 0.00000 0.00003 0.00003 1.94720 R4 1.94857 -0.00002 0.00000 -0.00004 -0.00004 1.94853 R5 2.62185 0.00000 0.00000 0.00000 0.00000 2.62185 R6 2.62185 0.00000 0.00000 0.00000 0.00000 2.62185 R7 2.64383 0.00001 0.00000 0.00003 0.00003 2.64386 R8 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 R9 2.53719 -0.00003 0.00000 -0.00009 -0.00009 2.53710 R10 2.05421 0.00000 0.00000 0.00000 0.00000 2.05422 R11 2.53719 -0.00003 0.00000 -0.00009 -0.00009 2.53710 R12 2.64383 0.00001 0.00000 0.00003 0.00003 2.64386 R13 2.05421 0.00000 0.00000 0.00000 0.00000 2.05422 R14 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 A1 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A2 1.94413 0.00000 0.00000 -0.00001 -0.00001 1.94412 A3 1.95084 -0.00001 0.00000 -0.00012 -0.00012 1.95072 A4 1.87068 0.00001 0.00000 0.00007 0.00007 1.87075 A5 1.87503 0.00001 0.00000 0.00004 0.00004 1.87506 A6 1.87503 0.00001 0.00000 0.00004 0.00004 1.87506 A7 2.07409 -0.00001 0.00000 -0.00009 -0.00009 2.07401 A8 2.07409 -0.00001 0.00000 -0.00009 -0.00009 2.07401 A9 2.13461 0.00003 0.00000 0.00016 0.00016 2.13477 A10 2.02839 -0.00002 0.00000 -0.00012 -0.00012 2.02827 A11 2.14771 0.00000 0.00000 -0.00007 -0.00007 2.14764 A12 2.10707 0.00003 0.00000 0.00019 0.00019 2.10726 A13 2.15741 0.00000 0.00000 -0.00003 -0.00003 2.15738 A14 2.09739 -0.00001 0.00000 -0.00006 -0.00006 2.09734 A15 2.02839 0.00001 0.00000 0.00009 0.00009 2.02847 A16 2.06014 0.00002 0.00000 0.00013 0.00013 2.06027 A17 2.15741 0.00000 0.00000 -0.00003 -0.00003 2.15738 A18 2.02839 0.00001 0.00000 0.00009 0.00009 2.02847 A19 2.09739 -0.00001 0.00000 -0.00006 -0.00006 2.09734 A20 2.02839 -0.00002 0.00000 -0.00012 -0.00012 2.02827 A21 2.14771 0.00000 0.00000 -0.00007 -0.00007 2.14764 A22 2.10707 0.00003 0.00000 0.00019 0.00019 2.10726 D1 -2.62928 0.00000 0.00000 -0.00025 -0.00024 -2.62953 D2 0.54162 0.00000 0.00000 0.00016 0.00016 0.54178 D3 -0.54162 0.00000 0.00000 -0.00016 -0.00016 -0.54178 D4 2.62928 0.00000 0.00000 0.00025 0.00024 2.62953 D5 1.55614 0.00000 0.00000 -0.00020 -0.00020 1.55594 D6 -1.55614 0.00000 0.00000 0.00020 0.00020 -1.55594 D7 -3.12076 0.00000 0.00000 0.00020 0.00020 -3.12056 D8 0.02659 0.00001 0.00000 0.00054 0.00054 0.02713 D9 -0.00955 0.00000 0.00000 -0.00022 -0.00022 -0.00977 D10 3.13780 0.00000 0.00000 0.00012 0.00012 3.13792 D11 3.12076 0.00000 0.00000 -0.00020 -0.00020 3.12056 D12 -0.02659 -0.00001 0.00000 -0.00054 -0.00054 -0.02713 D13 0.00955 0.00000 0.00000 0.00022 0.00022 0.00977 D14 -3.13780 0.00000 0.00000 -0.00012 -0.00012 -3.13792 D15 0.00504 0.00000 0.00000 0.00008 0.00008 0.00513 D16 -3.13558 0.00001 0.00000 0.00025 0.00025 -3.13533 D17 3.14102 -0.00001 0.00000 -0.00025 -0.00025 3.14077 D18 0.00040 0.00000 0.00000 -0.00009 -0.00009 0.00032 D19 -0.00084 0.00000 0.00000 0.00005 0.00005 -0.00079 D20 3.13982 0.00000 0.00000 -0.00011 -0.00011 3.13971 D21 0.00084 0.00000 0.00000 -0.00005 -0.00005 0.00079 D22 -3.13982 0.00000 0.00000 0.00011 0.00011 -3.13971 D23 -0.00504 0.00000 0.00000 -0.00008 -0.00008 -0.00513 D24 -3.14102 0.00001 0.00000 0.00025 0.00025 -3.14077 D25 3.13558 -0.00001 0.00000 -0.00025 -0.00025 3.13533 D26 -0.00040 0.00000 0.00000 0.00009 0.00009 -0.00032 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.976615D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.489 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0304 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0304 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0311 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3874 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3874 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3426 -DE/DX = 0.0 ! ! R10 R(4,10) 1.087 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3426 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3991 -DE/DX = 0.0 ! ! R13 R(6,9) 1.087 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0877 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3903 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.3903 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.7751 -DE/DX = 0.0 ! ! A4 A(12,1,13) 107.182 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.4311 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.4311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8368 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.8368 -DE/DX = 0.0 ! ! A9 A(3,2,7) 122.3041 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.2179 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.0549 -DE/DX = 0.0 ! ! A12 A(4,3,11) 120.7264 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.6103 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.1718 -DE/DX = 0.0 ! ! A15 A(5,4,10) 116.2179 -DE/DX = 0.0 ! ! A16 A(4,5,6) 118.0372 -DE/DX = 0.0 ! ! A17 A(5,6,7) 123.6103 -DE/DX = 0.0 ! ! A18 A(5,6,9) 116.2179 -DE/DX = 0.0 ! ! A19 A(7,6,9) 120.1718 -DE/DX = 0.0 ! ! A20 A(2,7,6) 116.2179 -DE/DX = 0.0 ! ! A21 A(2,7,8) 123.0549 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.7264 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -150.6469 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 31.0324 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -31.0324 -DE/DX = 0.0 ! ! D4 D(13,1,2,7) 150.6469 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 89.1604 -DE/DX = 0.0 ! ! D6 D(14,1,2,7) -89.1604 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -178.8065 -DE/DX = 0.0 ! ! D8 D(1,2,3,11) 1.5234 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.5469 -DE/DX = 0.0 ! ! D10 D(7,2,3,11) 179.7829 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) 178.8065 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) -1.5234 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.5469 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.7829 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.289 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) -179.6554 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) 179.9674 -DE/DX = 0.0 ! ! D18 D(11,3,4,10) 0.023 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.0482 -DE/DX = 0.0 ! ! D20 D(10,4,5,6) 179.8982 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 0.0482 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) -179.8982 -DE/DX = 0.0 ! ! D23 D(5,6,7,2) -0.289 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) -179.9674 -DE/DX = 0.0 ! ! D25 D(9,6,7,2) 179.6554 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 20 minutes 16.9 seconds. File lengths (MBytes): RWF= 1433 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 19 20:12:06 2019.