Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200960/Gau-2414.inp" -scrdir="/scratch/webmo-13362/200960/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2415. 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 24-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- C6H7N aniline Cs ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 H 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 2 A10 1 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.3417 B2 1.3417 B3 1.34221 B4 1.34446 B5 1.34221 B6 1.1038 B7 1.37791 B8 1.01954 B9 1.01954 B10 1.1038 B11 1.10394 B12 1.10387 B13 1.10394 A1 119.66894 A2 119.99417 A3 120.87458 A4 119.99417 A5 119.32753 A6 120.70282 A7 114.55273 A8 114.55273 A9 119.79788 A10 119.9626 A11 120.16551 A12 119.9626 D1 0.03789 D2 0.09862 D3 -0.03789 D4 179.93253 D5 179.83286 D6 -155.48009 D7 -24.11391 D8 179.80085 D9 -179.924 D10 -179.97037 D11 179.924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3417 estimate D2E/DX2 ! ! R2 R(1,6) 1.3422 estimate D2E/DX2 ! ! R3 R(1,14) 1.1039 estimate D2E/DX2 ! ! R4 R(2,3) 1.3417 estimate D2E/DX2 ! ! R5 R(2,13) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3422 estimate D2E/DX2 ! ! R7 R(3,12) 1.1039 estimate D2E/DX2 ! ! R8 R(4,5) 1.3445 estimate D2E/DX2 ! ! R9 R(4,11) 1.1038 estimate D2E/DX2 ! ! R10 R(5,6) 1.3445 estimate D2E/DX2 ! ! R11 R(5,8) 1.3779 estimate D2E/DX2 ! ! R12 R(6,7) 1.1038 estimate D2E/DX2 ! ! R13 R(8,9) 1.0195 estimate D2E/DX2 ! ! R14 R(8,10) 1.0195 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9942 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9626 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0432 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.6689 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.1655 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.1655 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.9626 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0432 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8746 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.3275 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.7979 estimate D2E/DX2 ! ! A13 A(4,5,6) 118.5931 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.7028 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.7028 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.8746 estimate D2E/DX2 ! ! A17 A(1,6,7) 119.3275 estimate D2E/DX2 ! ! A18 A(5,6,7) 119.7979 estimate D2E/DX2 ! ! A19 A(5,8,9) 114.5527 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.5527 estimate D2E/DX2 ! ! A21 A(9,8,10) 111.9683 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0379 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.9704 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 179.924 estimate D2E/DX2 ! ! D4 D(14,1,2,13) -0.0085 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0986 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9325 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 179.9395 estimate D2E/DX2 ! ! D8 D(14,1,6,7) -0.0293 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0379 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -179.924 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.9704 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0085 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0986 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9325 estimate D2E/DX2 ! ! D15 D(12,3,4,5) -179.9395 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0293 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.2304 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.8329 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 179.8009 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.1984 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.2304 estimate D2E/DX2 ! ! D22 D(4,5,6,7) -179.8009 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 179.8329 estimate D2E/DX2 ! ! D24 D(8,5,6,7) -0.1984 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 24.1139 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 155.4801 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -155.4801 estimate D2E/DX2 ! ! D28 D(6,5,8,10) -24.1139 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.341704 3 6 0 1.165807 0.000000 2.005831 4 6 0 2.324232 0.000769 1.327902 5 6 0 2.336849 0.003532 -0.016493 6 6 0 1.162459 0.000769 -0.670989 7 1 0 1.149618 -0.000373 -1.774715 8 7 0 3.528155 0.000856 -0.708890 9 1 0 4.318444 -0.381834 -0.190765 10 1 0 3.469139 -0.381834 -1.652038 11 1 0 3.276904 -0.000373 1.885391 12 1 0 1.171466 -0.001269 3.109751 13 1 0 -0.954382 -0.001125 1.896400 14 1 0 -0.956395 -0.001269 -0.551343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341704 0.000000 3 C 2.320014 1.341704 0.000000 4 C 2.676822 2.324273 1.342214 0.000000 5 C 2.336910 2.702882 2.336910 1.344456 0.000000 6 C 1.342214 2.324273 2.676822 2.311986 1.344456 7 H 2.114530 3.321700 3.780581 3.317522 2.121527 8 N 3.598667 4.080786 3.598667 2.365999 1.377908 9 H 4.339487 4.598175 3.861341 2.535668 2.026227 10 H 3.861341 4.598175 4.339487 3.215157 2.026227 11 H 3.780581 3.321700 2.114530 1.103802 2.121527 12 H 3.323084 2.120925 1.103935 2.122231 3.336397 13 H 2.123012 1.103872 2.123012 3.327537 3.806755 14 H 1.103935 2.120925 3.323084 3.780751 3.336397 6 7 8 9 10 6 C 0.000000 7 H 1.103802 0.000000 8 N 2.365999 2.606419 0.000000 9 H 3.215157 3.563126 1.019540 0.000000 10 H 2.535668 2.353878 1.019540 1.690159 0.000000 11 H 3.317522 4.233405 2.606419 2.353878 3.563126 12 H 3.780751 4.884516 4.487317 4.576211 5.300827 13 H 3.327537 4.231300 5.184658 5.683651 5.683651 14 H 2.122231 2.435555 4.487317 5.300827 4.576211 11 12 13 14 11 H 0.000000 12 H 2.435555 0.000000 13 H 4.231300 2.447744 0.000000 14 H 4.884516 4.234549 2.447744 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),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 6 0 0.015282 -1.132632 1.160007 2 6 0 0.015668 -1.806839 0.000000 3 6 0 0.015282 -1.132632 -1.160007 4 6 0 0.015282 0.209575 -1.155993 5 6 0 0.017652 0.896043 0.000000 6 6 0 0.015282 0.209575 1.155993 7 1 0 0.013829 0.753095 2.116703 8 7 0 0.014187 2.273947 0.000000 9 1 0 -0.368745 2.696636 -0.845080 10 1 0 -0.368745 2.696636 0.845080 11 1 0 0.013829 0.753095 -2.116703 12 1 0 0.014328 -1.682460 -2.117275 13 1 0 0.015176 -2.910711 0.000000 14 1 0 0.014328 -1.682460 2.117275 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0064346 2.7557170 1.8928129 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 279.2018901037 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 2 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= 2.69D-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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -287.581460497 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0069 ********************************************************************** 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 -- -14.33305 -10.20577 -10.16972 -10.16969 -10.16447 Alpha occ. eigenvalues -- -10.16447 -10.15923 -0.92249 -0.84945 -0.74695 Alpha occ. eigenvalues -- -0.72688 -0.61061 -0.59293 -0.52586 -0.50340 Alpha occ. eigenvalues -- -0.46189 -0.42846 -0.42378 -0.41098 -0.38985 Alpha occ. eigenvalues -- -0.34557 -0.33119 -0.30842 -0.24816 -0.20006 Alpha virt. eigenvalues -- 0.01975 0.03706 0.08207 0.09759 0.12083 Alpha virt. eigenvalues -- 0.16102 0.16467 0.20096 0.20251 0.20829 Alpha virt. eigenvalues -- 0.29134 0.33725 0.35371 0.37380 0.37936 Alpha virt. eigenvalues -- 0.47627 0.52708 0.55570 0.57563 0.59696 Alpha virt. eigenvalues -- 0.60221 0.61635 0.62117 0.63277 0.63904 Alpha virt. eigenvalues -- 0.64096 0.66032 0.67671 0.68545 0.71914 Alpha virt. eigenvalues -- 0.77704 0.80878 0.82965 0.83862 0.84697 Alpha virt. eigenvalues -- 0.85920 0.89406 0.90698 0.91849 0.98341 Alpha virt. eigenvalues -- 0.99766 1.00825 1.05562 1.07191 1.14622 Alpha virt. eigenvalues -- 1.16601 1.22843 1.24278 1.27030 1.32778 Alpha virt. eigenvalues -- 1.39750 1.45112 1.46730 1.51223 1.52461 Alpha virt. eigenvalues -- 1.53417 1.55504 1.77022 1.84394 1.86285 Alpha virt. eigenvalues -- 1.92382 1.93278 1.96603 1.99629 1.99932 Alpha virt. eigenvalues -- 2.12524 2.15999 2.16206 2.20093 2.25315 Alpha virt. eigenvalues -- 2.25739 2.30866 2.34565 2.37459 2.46841 Alpha virt. eigenvalues -- 2.50684 2.53817 2.60857 2.62665 2.78618 Alpha virt. eigenvalues -- 2.79564 2.81975 2.83984 2.90880 2.94004 Alpha virt. eigenvalues -- 3.17627 3.58491 3.85756 4.13929 4.14496 Alpha virt. eigenvalues -- 4.15748 4.35271 4.38853 4.75442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.801691 0.576917 -0.023355 -0.056865 -0.004705 0.560610 2 C 0.576917 4.842596 0.576917 -0.047581 -0.045916 -0.047581 3 C -0.023355 0.576917 4.801691 0.560610 -0.004705 -0.056865 4 C -0.056865 -0.047581 0.560610 4.985510 0.563451 -0.064117 5 C -0.004705 -0.045916 -0.004705 0.563451 4.408116 0.563451 6 C 0.560610 -0.047581 -0.056865 -0.064117 0.563451 4.985510 7 H -0.042804 0.005928 0.000727 0.007496 -0.049112 0.344172 8 N 0.006711 0.000979 0.006711 -0.081509 0.303834 -0.081509 9 H -0.000215 0.000010 -0.000065 -0.010473 -0.022753 0.006587 10 H -0.000065 0.000010 -0.000215 0.006587 -0.022753 -0.010473 11 H 0.000727 0.005928 -0.042804 0.344172 -0.049112 0.007496 12 H 0.005556 -0.044583 0.351985 -0.040758 0.004068 0.001409 13 H -0.045740 0.354842 -0.045740 0.005850 0.001300 0.005850 14 H 0.351985 -0.044583 0.005556 0.001409 0.004068 -0.040758 7 8 9 10 11 12 1 C -0.042804 0.006711 -0.000215 -0.000065 0.000727 0.005556 2 C 0.005928 0.000979 0.000010 0.000010 0.005928 -0.044583 3 C 0.000727 0.006711 -0.000065 -0.000215 -0.042804 0.351985 4 C 0.007496 -0.081509 -0.010473 0.006587 0.344172 -0.040758 5 C -0.049112 0.303834 -0.022753 -0.022753 -0.049112 0.004068 6 C 0.344172 -0.081509 0.006587 -0.010473 0.007496 0.001409 7 H 0.638190 -0.011081 -0.000078 0.007035 -0.000243 0.000026 8 N -0.011081 7.047392 0.310965 0.310965 -0.011081 -0.000170 9 H -0.000078 0.310965 0.425271 -0.030727 0.007035 -0.000015 10 H 0.007035 0.310965 -0.030727 0.425271 -0.000078 0.000005 11 H -0.000243 -0.011081 0.007035 -0.000078 0.638190 -0.008023 12 H 0.000026 -0.000170 -0.000015 0.000005 -0.008023 0.619587 13 H -0.000243 0.000008 -0.000001 -0.000001 -0.000243 -0.007540 14 H -0.008023 -0.000170 0.000005 -0.000015 0.000026 -0.000254 13 14 1 C -0.045740 0.351985 2 C 0.354842 -0.044583 3 C -0.045740 0.005556 4 C 0.005850 0.001409 5 C 0.001300 0.004068 6 C 0.005850 -0.040758 7 H -0.000243 -0.008023 8 N 0.000008 -0.000170 9 H -0.000001 0.000005 10 H -0.000001 -0.000015 11 H -0.000243 0.000026 12 H -0.007540 -0.000254 13 H 0.627915 -0.007540 14 H -0.007540 0.619587 Mulliken charges: 1 1 C -0.130448 2 C -0.133883 3 C -0.130448 4 C -0.173784 5 C 0.350768 6 C -0.173784 7 H 0.108011 8 N -0.802045 9 H 0.314454 10 H 0.314454 11 H 0.108011 12 H 0.118707 13 H 0.111283 14 H 0.118707 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011741 2 C -0.022600 3 C -0.011741 4 C -0.065773 5 C 0.350768 6 C -0.065773 8 N -0.173138 Electronic spatial extent (au): = 651.2833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1911 Y= 1.1449 Z= 0.0000 Tot= 1.6521 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4091 YY= -35.3805 ZZ= -36.5553 XY= -3.6061 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6275 YY= 3.4012 ZZ= 2.2263 XY= -3.6061 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1586 YYY= 14.1869 ZZZ= 0.0000 XYY= -10.3524 XXY= 2.8039 XXZ= 0.0000 XZZ= -0.8996 YZZ= 5.2183 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -45.7290 YYYY= -477.6355 ZZZZ= -269.7244 XXXY= 2.1833 XXXZ= 0.0000 YYYX= -25.4098 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -104.0904 XXZZ= -59.9753 YYZZ= -116.2526 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.2391 N-N= 2.792018901037D+02 E-N=-1.225820653119D+03 KE= 2.856180083481D+02 Symmetry A' KE= 2.025001302806D+02 Symmetry A" KE= 8.311787806751D+01 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055391738 0.000891408 -0.033960126 2 6 -0.066020810 -0.000027426 0.038371877 3 6 0.002089728 0.000891408 0.064939724 4 6 0.055954172 0.001024505 0.044854433 5 6 0.039652309 -0.005388273 -0.023046272 6 6 -0.011277394 0.001024505 -0.070820971 7 1 0.001458832 -0.000171356 0.008417474 8 7 0.023242686 -0.001686478 -0.013508854 9 1 -0.003975602 0.001982299 -0.004943431 10 1 0.002327473 0.001982299 0.005901338 11 1 -0.006591840 -0.000171356 -0.005434125 12 1 0.000880012 -0.000127176 -0.009967677 13 1 0.008555662 -0.000097183 -0.004972626 14 1 0.009096510 -0.000127176 0.004169235 ------------------------------------------------------------------- Cartesian Forces: Max 0.070820971 RMS 0.025798720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066398289 RMS 0.019669170 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01984 0.02561 0.02827 0.02837 0.02840 Eigenvalues --- 0.02849 0.02856 0.02857 0.02858 0.02860 Eigenvalues --- 0.04641 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23479 0.24999 0.33251 0.33251 0.33258 Eigenvalues --- 0.33265 0.33265 0.44411 0.44411 0.49487 Eigenvalues --- 0.50003 0.50277 0.56311 0.56532 0.56712 Eigenvalues --- 0.56803 RFO step: Lambda=-4.10940393D-02 EMin= 1.98400966D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05170540 RMS(Int)= 0.00024699 Iteration 2 RMS(Cart)= 0.00018406 RMS(Int)= 0.00003577 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00003577 ClnCor: largest displacement from symmetrization is 7.08D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53545 0.06141 0.00000 0.10041 0.10037 2.63582 R2 2.53642 0.05828 0.00000 0.09582 0.09582 2.63224 R3 2.08614 -0.00996 0.00000 -0.02667 -0.02667 2.05947 R4 2.53545 0.06141 0.00000 0.10041 0.10037 2.63582 R5 2.08602 -0.00990 0.00000 -0.02648 -0.02648 2.05953 R6 2.53642 0.05828 0.00000 0.09582 0.09582 2.63224 R7 2.08614 -0.00996 0.00000 -0.02667 -0.02667 2.05947 R8 2.54065 0.06640 0.00000 0.11043 0.11048 2.65113 R9 2.08588 -0.00843 0.00000 -0.02257 -0.02257 2.06332 R10 2.54065 0.06640 0.00000 0.11043 0.11048 2.65113 R11 2.60387 0.02497 0.00000 0.04659 0.04659 2.65046 R12 2.08588 -0.00843 0.00000 -0.02257 -0.02257 2.06332 R13 1.92665 -0.00634 0.00000 -0.01306 -0.01306 1.91359 R14 1.92665 -0.00634 0.00000 -0.01306 -0.01306 1.91359 A1 2.09429 0.00285 0.00000 0.00993 0.00990 2.10420 A2 2.09374 -0.00045 0.00000 -0.00014 -0.00012 2.09362 A3 2.09515 -0.00240 0.00000 -0.00980 -0.00978 2.08537 A4 2.08862 -0.00244 0.00000 -0.01117 -0.01125 2.07737 A5 2.09728 0.00122 0.00000 0.00559 0.00562 2.10291 A6 2.09728 0.00122 0.00000 0.00559 0.00562 2.10291 A7 2.09429 0.00285 0.00000 0.00993 0.00990 2.10420 A8 2.09374 -0.00045 0.00000 -0.00014 -0.00012 2.09362 A9 2.09515 -0.00240 0.00000 -0.00980 -0.00978 2.08537 A10 2.10966 -0.00041 0.00000 -0.00085 -0.00080 2.10886 A11 2.08266 0.00162 0.00000 0.00748 0.00745 2.09011 A12 2.09087 -0.00122 0.00000 -0.00663 -0.00666 2.08421 A13 2.06984 -0.00245 0.00000 -0.00697 -0.00695 2.06289 A14 2.10666 0.00123 0.00000 0.00356 0.00343 2.11009 A15 2.10666 0.00123 0.00000 0.00356 0.00343 2.11009 A16 2.10966 -0.00041 0.00000 -0.00085 -0.00080 2.10886 A17 2.08266 0.00162 0.00000 0.00748 0.00745 2.09011 A18 2.09087 -0.00122 0.00000 -0.00663 -0.00666 2.08421 A19 1.99932 0.00191 0.00000 0.00990 0.00987 2.00920 A20 1.99932 0.00191 0.00000 0.00990 0.00987 2.00920 A21 1.95422 -0.00242 0.00000 -0.01145 -0.01150 1.94272 D1 -0.00066 0.00015 0.00000 0.00225 0.00225 0.00159 D2 -3.14108 0.00008 0.00000 0.00109 0.00110 -3.13998 D3 3.14027 0.00009 0.00000 0.00145 0.00144 -3.14148 D4 -0.00015 0.00002 0.00000 0.00029 0.00029 0.00014 D5 -0.00172 0.00003 0.00000 0.00064 0.00063 -0.00109 D6 3.14041 0.00021 0.00000 0.00308 0.00309 -3.13968 D7 3.14054 0.00009 0.00000 0.00144 0.00143 -3.14122 D8 -0.00051 0.00027 0.00000 0.00388 0.00389 0.00337 D9 0.00066 -0.00015 0.00000 -0.00225 -0.00225 -0.00159 D10 -3.14027 -0.00009 0.00000 -0.00145 -0.00144 3.14148 D11 3.14108 -0.00008 0.00000 -0.00109 -0.00110 3.13998 D12 0.00015 -0.00002 0.00000 -0.00029 -0.00029 -0.00014 D13 0.00172 -0.00003 0.00000 -0.00064 -0.00063 0.00109 D14 -3.14041 -0.00021 0.00000 -0.00308 -0.00309 3.13968 D15 -3.14054 -0.00009 0.00000 -0.00144 -0.00143 3.14122 D16 0.00051 -0.00027 0.00000 -0.00388 -0.00389 -0.00337 D17 -0.00402 0.00022 0.00000 0.00349 0.00347 -0.00055 D18 -3.13868 -0.00136 0.00000 -0.02012 -0.02009 3.12442 D19 3.13812 0.00039 0.00000 0.00594 0.00591 -3.13916 D20 0.00346 -0.00119 0.00000 -0.01766 -0.01764 -0.01418 D21 0.00402 -0.00022 0.00000 -0.00349 -0.00347 0.00055 D22 -3.13812 -0.00039 0.00000 -0.00594 -0.00591 3.13916 D23 3.13868 0.00136 0.00000 0.02012 0.02009 -3.12442 D24 -0.00346 0.00119 0.00000 0.01766 0.01764 0.01418 D25 0.42087 0.00067 0.00000 0.01057 0.01060 0.43147 D26 2.71364 0.00093 0.00000 0.01349 0.01355 2.72719 D27 -2.71364 -0.00093 0.00000 -0.01349 -0.01355 -2.72719 D28 -0.42087 -0.00067 0.00000 -0.01057 -0.01060 -0.43147 Item Value Threshold Converged? Maximum Force 0.066398 0.000450 NO RMS Force 0.019669 0.000300 NO Maximum Displacement 0.133287 0.001800 NO RMS Displacement 0.051680 0.001200 NO Predicted change in Energy=-2.202500D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058215 0.001744 -0.014696 2 6 0 -0.066051 0.005485 1.380094 3 6 0 1.149761 0.001744 2.063689 4 6 0 2.354924 -0.007526 1.365315 5 6 0 2.372959 -0.011978 -0.037480 6 6 0 1.145143 -0.007526 -0.716176 7 1 0 1.135911 -0.008550 -1.807997 8 7 0 3.585545 -0.000648 -0.742246 9 1 0 4.379931 -0.373482 -0.236912 10 1 0 3.539671 -0.373482 -1.682622 11 1 0 3.299038 -0.008550 1.913775 12 1 0 1.161350 0.004697 3.153447 13 1 0 -1.008304 0.011224 1.927740 14 1 0 -0.999369 0.004697 -0.564182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394817 0.000000 3 C 2.403932 1.394817 0.000000 4 C 2.779884 2.421055 1.392921 0.000000 5 C 2.431319 2.821097 2.431319 1.402918 0.000000 6 C 1.392921 2.421055 2.779884 2.407524 1.402918 7 H 2.154523 3.407174 3.871724 3.399398 2.159868 8 N 3.715685 4.223567 3.715685 2.440551 1.402565 9 H 4.459519 4.746059 3.983410 2.608008 2.048998 10 H 3.983410 4.746059 4.459519 3.290512 2.048998 11 H 3.871724 3.407174 2.154523 1.091861 2.159868 12 H 3.394772 2.156686 1.089824 2.149927 3.413252 13 H 2.162364 1.089858 2.162364 3.409982 3.910955 14 H 1.089824 2.156686 3.394772 3.869676 3.413252 6 7 8 9 10 6 C 0.000000 7 H 1.091861 0.000000 8 N 2.440551 2.671441 0.000000 9 H 3.290512 3.622865 1.012628 0.000000 10 H 2.608008 2.434535 1.012628 1.672158 0.000000 11 H 3.399398 4.304731 2.671441 2.434535 3.622865 12 H 3.869676 4.961527 4.588374 4.690076 5.402499 13 H 3.409982 4.307410 5.313419 5.819518 5.819518 14 H 2.149927 2.471168 4.588374 5.402499 4.690076 11 12 13 14 11 H 0.000000 12 H 2.471168 0.000000 13 H 4.307410 2.491947 0.000000 14 H 4.961527 4.299938 2.491947 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),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 6 0 0.011064 -1.173147 1.201966 2 6 0 0.010095 -1.880813 0.000000 3 6 0 0.011064 -1.173147 -1.201966 4 6 0 0.011064 0.219773 -1.203762 5 6 0 0.011406 0.940284 0.000000 6 6 0 0.011064 0.219773 1.203762 7 1 0 0.013638 0.760426 2.152365 8 7 0 0.032069 2.342696 0.000000 9 1 0 -0.337875 2.778045 -0.836079 10 1 0 -0.337875 2.778045 0.836079 11 1 0 0.013638 0.760426 -2.152365 12 1 0 0.010439 -1.710739 -2.149969 13 1 0 0.008582 -2.970670 0.000000 14 1 0 0.010439 -1.710739 2.149969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6305648 2.5803043 1.7724357 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 270.9383075820 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 2 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= 3.88D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200960/Gau-2415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002814 Ang= 0.32 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -287.601599825 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0100 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000884349 0.000503139 -0.000869885 2 6 -0.004201753 0.000064694 0.002442096 3 6 0.000318101 0.000503139 0.001198993 4 6 0.004210138 0.000509739 0.004415473 5 6 0.002117149 -0.003669263 -0.001230505 6 6 -0.001752638 0.000509739 -0.005843793 7 1 0.000322588 -0.000133988 0.002262938 8 7 -0.001545880 0.002258352 0.000898479 9 1 -0.000686262 -0.000088656 0.000303602 10 1 -0.000603491 -0.000088656 0.000446014 11 1 -0.001806590 -0.000133988 -0.001400423 12 1 0.000502109 -0.000089525 -0.001864198 13 1 0.002142539 -0.000055200 -0.001245263 14 1 0.001868339 -0.000089525 0.000486472 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843793 RMS 0.001922111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003262900 RMS 0.001010266 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.01D-02 DEPred=-2.20D-02 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0465D-01 Trust test= 9.14D-01 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01984 0.02560 0.02827 0.02837 0.02840 Eigenvalues --- 0.02849 0.02856 0.02857 0.02858 0.02860 Eigenvalues --- 0.04545 0.15989 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16028 0.21977 0.22000 Eigenvalues --- 0.23488 0.24996 0.32965 0.33251 0.33257 Eigenvalues --- 0.33262 0.33265 0.44411 0.44412 0.49690 Eigenvalues --- 0.50374 0.50729 0.56312 0.56502 0.56803 Eigenvalues --- 0.59864 RFO step: Lambda=-3.00434753D-04 EMin= 1.98400966D-02 Quartic linear search produced a step of 0.02836. Iteration 1 RMS(Cart)= 0.00860236 RMS(Int)= 0.00008478 Iteration 2 RMS(Cart)= 0.00009680 RMS(Int)= 0.00004926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004926 ClnCor: largest displacement from symmetrization is 2.44D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63582 0.00173 0.00285 0.00078 0.00360 2.63943 R2 2.63224 0.00015 0.00272 -0.00190 0.00082 2.63306 R3 2.05947 -0.00186 -0.00076 -0.00517 -0.00593 2.05354 R4 2.63582 0.00173 0.00285 0.00078 0.00360 2.63943 R5 2.05953 -0.00248 -0.00075 -0.00709 -0.00784 2.05170 R6 2.63224 0.00015 0.00272 -0.00190 0.00082 2.63306 R7 2.05947 -0.00186 -0.00076 -0.00517 -0.00593 2.05354 R8 2.65113 0.00180 0.00313 0.00085 0.00401 2.65514 R9 2.06332 -0.00227 -0.00064 -0.00651 -0.00715 2.05617 R10 2.65113 0.00180 0.00313 0.00085 0.00401 2.65514 R11 2.65046 -0.00326 0.00132 -0.00782 -0.00650 2.64396 R12 2.06332 -0.00227 -0.00064 -0.00651 -0.00715 2.05617 R13 1.91359 -0.00035 -0.00037 -0.00053 -0.00090 1.91269 R14 1.91359 -0.00035 -0.00037 -0.00053 -0.00090 1.91269 A1 2.10420 0.00068 0.00028 0.00297 0.00325 2.10745 A2 2.09362 0.00020 0.00000 0.00188 0.00187 2.09549 A3 2.08537 -0.00088 -0.00028 -0.00485 -0.00513 2.08024 A4 2.07737 -0.00031 -0.00032 -0.00144 -0.00178 2.07559 A5 2.10291 0.00016 0.00016 0.00072 0.00089 2.10380 A6 2.10291 0.00016 0.00016 0.00072 0.00089 2.10380 A7 2.10420 0.00068 0.00028 0.00297 0.00325 2.10745 A8 2.09362 0.00020 0.00000 0.00188 0.00187 2.09549 A9 2.08537 -0.00088 -0.00028 -0.00485 -0.00513 2.08024 A10 2.10886 -0.00134 -0.00002 -0.00586 -0.00583 2.10303 A11 2.09011 0.00098 0.00021 0.00480 0.00499 2.09510 A12 2.08421 0.00036 -0.00019 0.00104 0.00083 2.08504 A13 2.06289 0.00163 -0.00020 0.00721 0.00692 2.06981 A14 2.11009 -0.00082 0.00010 -0.00385 -0.00396 2.10613 A15 2.11009 -0.00082 0.00010 -0.00385 -0.00396 2.10613 A16 2.10886 -0.00134 -0.00002 -0.00586 -0.00583 2.10303 A17 2.09011 0.00098 0.00021 0.00480 0.00499 2.09510 A18 2.08421 0.00036 -0.00019 0.00104 0.00083 2.08504 A19 2.00920 -0.00080 0.00028 -0.00765 -0.00743 2.00177 A20 2.00920 -0.00080 0.00028 -0.00765 -0.00743 2.00177 A21 1.94272 0.00068 -0.00033 0.00110 0.00070 1.94341 D1 0.00159 0.00005 0.00006 0.00217 0.00224 0.00383 D2 -3.13998 0.00003 0.00003 0.00109 0.00112 -3.13886 D3 -3.14148 0.00002 0.00004 0.00133 0.00137 -3.14010 D4 0.00014 0.00000 0.00001 0.00025 0.00026 0.00040 D5 -0.00109 0.00000 0.00002 0.00064 0.00066 -0.00043 D6 -3.13968 0.00012 0.00009 0.00453 0.00462 -3.13506 D7 -3.14122 0.00003 0.00004 0.00147 0.00151 -3.13971 D8 0.00337 0.00014 0.00011 0.00536 0.00547 0.00885 D9 -0.00159 -0.00005 -0.00006 -0.00217 -0.00224 -0.00383 D10 3.14148 -0.00002 -0.00004 -0.00133 -0.00137 3.14010 D11 3.13998 -0.00003 -0.00003 -0.00109 -0.00112 3.13886 D12 -0.00014 0.00000 -0.00001 -0.00025 -0.00026 -0.00040 D13 0.00109 0.00000 -0.00002 -0.00064 -0.00066 0.00043 D14 3.13968 -0.00012 -0.00009 -0.00453 -0.00462 3.13506 D15 3.14122 -0.00003 -0.00004 -0.00147 -0.00151 3.13971 D16 -0.00337 -0.00014 -0.00011 -0.00536 -0.00547 -0.00885 D17 -0.00055 0.00006 0.00010 0.00339 0.00352 0.00296 D18 3.12442 -0.00078 -0.00057 -0.02987 -0.03047 3.09396 D19 -3.13916 0.00017 0.00017 0.00726 0.00745 -3.13170 D20 -0.01418 -0.00067 -0.00050 -0.02599 -0.02653 -0.04071 D21 0.00055 -0.00006 -0.00010 -0.00339 -0.00352 -0.00296 D22 3.13916 -0.00017 -0.00017 -0.00726 -0.00745 3.13170 D23 -3.12442 0.00078 0.00057 0.02987 0.03047 -3.09396 D24 0.01418 0.00067 0.00050 0.02599 0.02653 0.04071 D25 0.43147 0.00073 0.00030 0.02416 0.02436 0.45583 D26 2.72719 0.00010 0.00038 0.00989 0.01023 2.73742 D27 -2.72719 -0.00010 -0.00038 -0.00989 -0.01023 -2.73742 D28 -0.43147 -0.00073 -0.00030 -0.02416 -0.02436 -0.45583 Item Value Threshold Converged? Maximum Force 0.003263 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.032050 0.001800 NO RMS Displacement 0.008640 0.001200 NO Predicted change in Energy=-1.551428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058022 0.001594 -0.015979 2 6 0 -0.067088 0.008908 1.380696 3 6 0 1.150971 0.001594 2.064156 4 6 0 2.358074 -0.017351 1.368470 5 6 0 2.371206 -0.028939 -0.036462 6 6 0 1.143961 -0.017351 -0.720475 7 1 0 1.137671 -0.016727 -1.808533 8 7 0 3.580405 0.009342 -0.739258 9 1 0 4.374938 -0.362303 -0.234235 10 1 0 3.534874 -0.362303 -1.679609 11 1 0 3.300374 -0.016727 1.912511 12 1 0 1.165558 0.008495 3.150723 13 1 0 -1.005709 0.021121 1.926231 14 1 0 -0.994920 0.008495 -0.566491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396724 0.000000 3 C 2.405957 1.396724 0.000000 4 C 2.784704 2.425334 1.393354 0.000000 5 C 2.429506 2.820469 2.429506 1.405041 0.000000 6 C 1.393354 2.425334 2.784704 2.416146 1.405041 7 H 2.154823 3.409293 3.872755 3.403341 2.159165 8 N 3.709628 4.218816 3.709628 2.436663 1.399124 9 H 4.453223 4.741033 3.976052 2.599115 2.040879 10 H 3.976052 4.741033 4.453223 3.285519 2.040879 11 H 3.872755 3.409293 2.154823 1.088076 2.159165 12 H 3.394879 2.156945 1.086687 2.144572 3.407805 13 H 2.161174 1.085710 2.161174 3.409928 3.906178 14 H 1.086687 2.156945 3.394879 3.871345 3.407805 6 7 8 9 10 6 C 0.000000 7 H 1.088076 0.000000 8 N 2.436663 2.666641 0.000000 9 H 3.285519 3.616315 1.012152 0.000000 10 H 2.599115 2.425413 1.012152 1.671769 0.000000 11 H 3.403341 4.303887 2.666641 2.425413 3.616315 12 H 3.871345 4.959398 4.578585 4.679269 5.392890 13 H 3.409928 4.306271 5.304471 5.810851 5.810851 14 H 2.144572 2.468045 4.578585 5.392890 4.679269 11 12 13 14 11 H 0.000000 12 H 2.468045 0.000000 13 H 4.306271 2.492777 0.000000 14 H 4.959398 4.299459 2.492777 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),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 6 0 0.004938 -1.171765 1.202978 2 6 0 0.002602 -1.881467 0.000000 3 6 0 0.004938 -1.171765 -1.202978 4 6 0 0.004938 0.221579 -1.208073 5 6 0 0.003106 0.939002 0.000000 6 6 0 0.004938 0.221579 1.208073 7 1 0 0.012923 0.762831 2.151944 8 7 0 0.060400 2.336953 0.000000 9 1 0 -0.305321 2.775128 -0.835885 10 1 0 -0.305321 2.775128 0.835885 11 1 0 0.012923 0.762831 -2.151944 12 1 0 0.004586 -1.705199 -2.149729 13 1 0 0.000052 -2.967174 0.000000 14 1 0 0.004586 -1.705199 2.149729 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6120175 2.5873247 1.7738351 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 270.9756118117 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 2 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= 3.96D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200960/Gau-2415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003512 Ang= 0.40 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= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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(RB3LYP) = -287.601754968 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0099 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000696586 -0.000041023 0.000423023 2 6 0.000132032 0.000099662 -0.000076738 3 6 -0.000022764 -0.000041023 -0.000814655 4 6 -0.000260310 -0.000009780 0.000486120 5 6 -0.000278007 0.000205401 0.000161580 6 6 -0.000551240 -0.000009780 -0.000014440 7 1 0.000122598 -0.000113238 -0.000072207 8 7 -0.000048438 0.000674428 0.000028153 9 1 0.000387715 -0.000312960 -0.000020669 10 1 0.000209873 -0.000312960 -0.000326654 11 1 0.000123426 -0.000113238 -0.000070784 12 1 -0.000009459 -0.000027923 0.000362772 13 1 -0.000182116 0.000030358 0.000105848 14 1 -0.000319895 -0.000027923 -0.000171349 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814655 RMS 0.000286633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636134 RMS 0.000162629 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-04 DEPred=-1.55D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 8.4853D-01 2.2555D-01 Trust test= 1.00D+00 RLast= 7.52D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01984 0.02520 0.02774 0.02837 0.02848 Eigenvalues --- 0.02849 0.02855 0.02857 0.02860 0.02874 Eigenvalues --- 0.04591 0.15818 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16347 0.21588 0.22000 Eigenvalues --- 0.23576 0.24967 0.33011 0.33251 0.33259 Eigenvalues --- 0.33265 0.34096 0.44411 0.44651 0.50280 Eigenvalues --- 0.50405 0.51935 0.56035 0.56311 0.56803 Eigenvalues --- 0.59259 RFO step: Lambda=-6.80382818D-06 EMin= 1.98400966D-02 Quartic linear search produced a step of -0.03456. Iteration 1 RMS(Cart)= 0.00136171 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 7.76D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63943 -0.00019 -0.00012 -0.00017 -0.00029 2.63914 R2 2.63306 -0.00017 -0.00003 -0.00025 -0.00028 2.63278 R3 2.05354 0.00036 0.00020 0.00073 0.00093 2.05448 R4 2.63943 -0.00019 -0.00012 -0.00017 -0.00029 2.63914 R5 2.05170 0.00021 0.00027 0.00018 0.00046 2.05215 R6 2.63306 -0.00017 -0.00003 -0.00025 -0.00028 2.63278 R7 2.05354 0.00036 0.00020 0.00073 0.00093 2.05448 R8 2.65514 0.00018 -0.00014 0.00056 0.00042 2.65556 R9 2.05617 0.00007 0.00025 -0.00018 0.00006 2.05623 R10 2.65514 0.00018 -0.00014 0.00056 0.00042 2.65556 R11 2.64396 0.00064 0.00022 0.00088 0.00110 2.64507 R12 2.05617 0.00007 0.00025 -0.00018 0.00006 2.05623 R13 1.91269 0.00041 0.00003 0.00084 0.00087 1.91356 R14 1.91269 0.00041 0.00003 0.00084 0.00087 1.91356 A1 2.10745 0.00016 -0.00011 0.00078 0.00067 2.10812 A2 2.09549 -0.00009 -0.00006 -0.00029 -0.00035 2.09514 A3 2.08024 -0.00007 0.00018 -0.00050 -0.00032 2.07992 A4 2.07559 -0.00009 0.00006 -0.00067 -0.00060 2.07498 A5 2.10380 0.00004 -0.00003 0.00033 0.00030 2.10410 A6 2.10380 0.00004 -0.00003 0.00033 0.00030 2.10410 A7 2.10745 0.00016 -0.00011 0.00078 0.00067 2.10812 A8 2.09549 -0.00009 -0.00006 -0.00029 -0.00035 2.09514 A9 2.08024 -0.00007 0.00018 -0.00050 -0.00032 2.07992 A10 2.10303 -0.00006 0.00020 -0.00052 -0.00032 2.10271 A11 2.09510 0.00016 -0.00017 0.00114 0.00097 2.09607 A12 2.08504 -0.00010 -0.00003 -0.00062 -0.00065 2.08439 A13 2.06981 -0.00011 -0.00024 0.00015 -0.00008 2.06972 A14 2.10613 0.00005 0.00014 -0.00006 0.00008 2.10621 A15 2.10613 0.00005 0.00014 -0.00006 0.00008 2.10621 A16 2.10303 -0.00006 0.00020 -0.00052 -0.00032 2.10271 A17 2.09510 0.00016 -0.00017 0.00114 0.00097 2.09607 A18 2.08504 -0.00010 -0.00003 -0.00062 -0.00065 2.08439 A19 2.00177 0.00014 0.00026 -0.00016 0.00009 2.00186 A20 2.00177 0.00014 0.00026 -0.00016 0.00009 2.00186 A21 1.94341 -0.00031 -0.00002 -0.00272 -0.00274 1.94067 D1 0.00383 -0.00007 -0.00008 -0.00216 -0.00224 0.00159 D2 -3.13886 -0.00001 -0.00004 -0.00030 -0.00034 -3.13920 D3 -3.14010 -0.00007 -0.00005 -0.00233 -0.00238 3.14071 D4 0.00040 -0.00001 -0.00001 -0.00047 -0.00048 -0.00008 D5 -0.00043 -0.00001 -0.00002 -0.00025 -0.00028 -0.00071 D6 -3.13506 -0.00003 -0.00016 -0.00080 -0.00096 -3.13603 D7 -3.13971 0.00000 -0.00005 -0.00008 -0.00014 -3.13984 D8 0.00885 -0.00003 -0.00019 -0.00063 -0.00082 0.00802 D9 -0.00383 0.00007 0.00008 0.00216 0.00224 -0.00159 D10 3.14010 0.00007 0.00005 0.00233 0.00238 -3.14071 D11 3.13886 0.00001 0.00004 0.00030 0.00034 3.13920 D12 -0.00040 0.00001 0.00001 0.00047 0.00048 0.00008 D13 0.00043 0.00001 0.00002 0.00025 0.00028 0.00071 D14 3.13506 0.00003 0.00016 0.00080 0.00096 3.13603 D15 3.13971 0.00000 0.00005 0.00008 0.00014 3.13984 D16 -0.00885 0.00003 0.00019 0.00063 0.00082 -0.00802 D17 0.00296 -0.00008 -0.00012 -0.00264 -0.00277 0.00020 D18 3.09396 -0.00002 0.00105 -0.00212 -0.00106 3.09289 D19 -3.13170 -0.00010 -0.00026 -0.00320 -0.00345 -3.13516 D20 -0.04071 -0.00004 0.00092 -0.00267 -0.00175 -0.04246 D21 -0.00296 0.00008 0.00012 0.00264 0.00277 -0.00020 D22 3.13170 0.00010 0.00026 0.00320 0.00345 3.13516 D23 -3.09396 0.00002 -0.00105 0.00212 0.00106 -3.09289 D24 0.04071 0.00004 -0.00092 0.00267 0.00175 0.04246 D25 0.45583 0.00006 -0.00084 0.00192 0.00108 0.45691 D26 2.73742 -0.00012 -0.00035 -0.00246 -0.00281 2.73461 D27 -2.73742 0.00012 0.00035 0.00246 0.00281 -2.73461 D28 -0.45583 -0.00006 0.00084 -0.00192 -0.00108 -0.45691 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.004765 0.001800 NO RMS Displacement 0.001362 0.001200 NO Predicted change in Energy=-3.600700D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057976 0.001583 -0.015605 2 6 0 -0.067448 0.010457 1.380906 3 6 0 1.150669 0.001583 2.063931 4 6 0 2.357891 -0.017737 1.368761 5 6 0 2.371105 -0.027812 -0.036403 6 6 0 1.143617 -0.017737 -0.720460 7 1 0 1.137960 -0.019248 -1.808554 8 7 0 3.580787 0.011390 -0.739480 9 1 0 4.375610 -0.361751 -0.235092 10 1 0 3.535951 -0.361751 -1.679769 11 1 0 3.300536 -0.019248 1.912270 12 1 0 1.165199 0.007421 3.151000 13 1 0 -1.006271 0.023280 1.926558 14 1 0 -0.995338 0.007421 -0.566316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396571 0.000000 3 C 2.405264 1.396571 0.000000 4 C 2.784467 2.425533 1.393205 0.000000 5 C 2.429348 2.820775 2.429348 1.405262 0.000000 6 C 1.393205 2.425533 2.784467 2.416466 1.405262 7 H 2.155310 3.409772 3.872563 3.403465 2.158991 8 N 3.710079 4.219674 3.710079 2.437417 1.399708 9 H 4.453860 4.742441 3.977155 2.600361 2.041821 10 H 3.977155 4.742441 4.453860 3.286290 2.041821 11 H 3.872563 3.409772 2.155310 1.088110 2.158991 12 H 3.394640 2.157003 1.087182 2.144650 3.408077 13 H 2.161419 1.085951 2.161419 3.410338 3.906725 14 H 1.087182 2.157003 3.394640 3.871602 3.408077 6 7 8 9 10 6 C 0.000000 7 H 1.088110 0.000000 8 N 2.437417 2.666695 0.000000 9 H 3.286290 3.616002 1.012614 0.000000 10 H 2.600361 2.425749 1.012614 1.670964 0.000000 11 H 3.403465 4.303635 2.666695 2.425749 3.616002 12 H 3.871602 4.959701 4.579401 4.680667 5.393800 13 H 3.410338 4.307041 5.305563 5.812540 5.812540 14 H 2.144650 2.468770 4.579401 5.393800 4.680667 11 12 13 14 11 H 0.000000 12 H 2.468770 0.000000 13 H 4.307041 2.492949 0.000000 14 H 4.959701 4.299577 2.492949 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),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 6 0 0.004176 -1.171818 1.202632 2 6 0 0.003203 -1.881808 0.000000 3 6 0 0.004176 -1.171818 -1.202632 4 6 0 0.004176 0.221376 -1.208233 5 6 0 0.004052 0.938966 0.000000 6 6 0 0.004176 0.221376 1.208233 7 1 0 0.010179 0.763220 2.151818 8 7 0 0.062654 2.337447 0.000000 9 1 0 -0.304437 2.776311 -0.835482 10 1 0 -0.304437 2.776311 0.835482 11 1 0 0.010179 0.763220 -2.151818 12 1 0 0.002612 -1.705537 -2.149788 13 1 0 0.000967 -2.967757 0.000000 14 1 0 0.002612 -1.705537 2.149788 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6126716 2.5863941 1.7734900 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 270.9505259420 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 2 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= 3.96D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200960/Gau-2415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000218 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RB3LYP) = -287.601759609 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0099 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130093 0.000013189 0.000052556 2 6 0.000074423 -0.000023945 -0.000043255 3 6 0.000018729 0.000013189 -0.000139053 4 6 -0.000114133 0.000018872 0.000073335 5 6 -0.000147923 -0.000025767 0.000085974 6 6 -0.000120215 0.000018872 0.000062870 7 1 0.000024410 -0.000051339 -0.000035271 8 7 0.000072431 0.000321951 -0.000042097 9 1 0.000054101 -0.000118812 -0.000014783 10 1 0.000039625 -0.000118812 -0.000039691 11 1 0.000042730 -0.000051339 -0.000003752 12 1 -0.000006458 -0.000010019 0.000048199 13 1 -0.000022736 0.000023978 0.000013215 14 1 -0.000045077 -0.000010019 -0.000018247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321951 RMS 0.000080991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194344 RMS 0.000042682 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.64D-06 DEPred=-3.60D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 8.4853D-01 3.1309D-02 Trust test= 1.29D+00 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01984 0.02131 0.02584 0.02836 0.02837 Eigenvalues --- 0.02849 0.02856 0.02857 0.02858 0.02892 Eigenvalues --- 0.04143 0.15819 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16488 0.22000 0.22079 Eigenvalues --- 0.23610 0.24969 0.33103 0.33240 0.33251 Eigenvalues --- 0.33265 0.34228 0.44307 0.44411 0.49197 Eigenvalues --- 0.50403 0.50634 0.56033 0.56311 0.56803 Eigenvalues --- 0.59443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.31325349D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40483 -0.40483 Iteration 1 RMS(Cart)= 0.00077448 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 3.69D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63914 -0.00006 -0.00012 -0.00002 -0.00014 2.63900 R2 2.63278 -0.00009 -0.00011 -0.00010 -0.00022 2.63256 R3 2.05448 0.00005 0.00038 -0.00015 0.00023 2.05470 R4 2.63914 -0.00006 -0.00012 -0.00002 -0.00014 2.63900 R5 2.05215 0.00003 0.00018 -0.00011 0.00007 2.05223 R6 2.63278 -0.00009 -0.00011 -0.00010 -0.00022 2.63256 R7 2.05448 0.00005 0.00038 -0.00015 0.00023 2.05470 R8 2.65556 0.00001 0.00017 -0.00005 0.00012 2.65568 R9 2.05623 0.00004 0.00003 0.00006 0.00008 2.05631 R10 2.65556 0.00001 0.00017 -0.00005 0.00012 2.65568 R11 2.64507 0.00019 0.00045 0.00015 0.00060 2.64567 R12 2.05623 0.00004 0.00003 0.00006 0.00008 2.05631 R13 1.91356 0.00008 0.00035 -0.00003 0.00032 1.91388 R14 1.91356 0.00008 0.00035 -0.00003 0.00032 1.91388 A1 2.10812 0.00001 0.00027 -0.00014 0.00013 2.10825 A2 2.09514 -0.00001 -0.00014 0.00005 -0.00010 2.09504 A3 2.07992 0.00000 -0.00013 0.00009 -0.00004 2.07989 A4 2.07498 0.00001 -0.00024 0.00021 -0.00004 2.07494 A5 2.10410 -0.00001 0.00012 -0.00010 0.00002 2.10412 A6 2.10410 -0.00001 0.00012 -0.00010 0.00002 2.10412 A7 2.10812 0.00001 0.00027 -0.00014 0.00013 2.10825 A8 2.09514 -0.00001 -0.00014 0.00005 -0.00010 2.09504 A9 2.07992 0.00000 -0.00013 0.00009 -0.00004 2.07989 A10 2.10271 -0.00001 -0.00013 -0.00001 -0.00014 2.10257 A11 2.09607 0.00003 0.00039 0.00000 0.00040 2.09647 A12 2.08439 -0.00002 -0.00026 0.00001 -0.00025 2.08414 A13 2.06972 -0.00001 -0.00003 0.00010 0.00006 2.06979 A14 2.10621 0.00000 0.00003 -0.00006 -0.00003 2.10618 A15 2.10621 0.00000 0.00003 -0.00006 -0.00003 2.10618 A16 2.10271 -0.00001 -0.00013 -0.00001 -0.00014 2.10257 A17 2.09607 0.00003 0.00039 0.00000 0.00040 2.09647 A18 2.08439 -0.00002 -0.00026 0.00001 -0.00025 2.08414 A19 2.00186 -0.00001 0.00004 -0.00087 -0.00083 2.00103 A20 2.00186 -0.00001 0.00004 -0.00087 -0.00083 2.00103 A21 1.94067 -0.00007 -0.00111 -0.00077 -0.00189 1.93878 D1 0.00159 -0.00001 -0.00091 0.00016 -0.00075 0.00085 D2 -3.13920 -0.00001 -0.00014 -0.00027 -0.00041 -3.13960 D3 3.14071 -0.00002 -0.00096 -0.00009 -0.00105 3.13966 D4 -0.00008 -0.00001 -0.00020 -0.00051 -0.00071 -0.00079 D5 -0.00071 -0.00001 -0.00011 -0.00020 -0.00032 -0.00102 D6 -3.13603 -0.00002 -0.00039 -0.00054 -0.00093 -3.13696 D7 -3.13984 0.00000 -0.00005 0.00004 -0.00002 -3.13986 D8 0.00802 -0.00001 -0.00033 -0.00030 -0.00063 0.00739 D9 -0.00159 0.00001 0.00091 -0.00016 0.00075 -0.00085 D10 -3.14071 0.00002 0.00096 0.00009 0.00105 -3.13966 D11 3.13920 0.00001 0.00014 0.00027 0.00041 3.13960 D12 0.00008 0.00001 0.00020 0.00051 0.00071 0.00079 D13 0.00071 0.00001 0.00011 0.00020 0.00032 0.00102 D14 3.13603 0.00002 0.00039 0.00054 0.00093 3.13696 D15 3.13984 0.00000 0.00005 -0.00004 0.00002 3.13986 D16 -0.00802 0.00001 0.00033 0.00030 0.00063 -0.00739 D17 0.00020 -0.00002 -0.00112 -0.00024 -0.00136 -0.00116 D18 3.09289 -0.00001 -0.00043 -0.00071 -0.00114 3.09176 D19 -3.13516 -0.00003 -0.00140 -0.00058 -0.00198 -3.13714 D20 -0.04246 -0.00003 -0.00071 -0.00104 -0.00175 -0.04421 D21 -0.00020 0.00002 0.00112 0.00024 0.00136 0.00116 D22 3.13516 0.00003 0.00140 0.00058 0.00198 3.13714 D23 -3.09289 0.00001 0.00043 0.00071 0.00114 -3.09176 D24 0.04246 0.00003 0.00071 0.00104 0.00175 0.04421 D25 0.45691 0.00006 0.00044 0.00167 0.00211 0.45902 D26 2.73461 -0.00007 -0.00114 -0.00120 -0.00234 2.73226 D27 -2.73461 0.00007 0.00114 0.00120 0.00234 -2.73226 D28 -0.45691 -0.00006 -0.00044 -0.00167 -0.00211 -0.45902 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003377 0.001800 NO RMS Displacement 0.000775 0.001200 YES Predicted change in Energy=-7.460798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057910 0.001621 -0.015555 2 6 0 -0.067402 0.011047 1.380879 3 6 0 1.150658 0.001621 2.063849 4 6 0 2.357856 -0.017888 1.368873 5 6 0 2.371034 -0.027217 -0.036361 6 6 0 1.143502 -0.017888 -0.720485 7 1 0 1.138136 -0.020711 -1.808622 8 7 0 3.580961 0.013177 -0.739582 9 1 0 4.375306 -0.361688 -0.235378 10 1 0 3.536050 -0.361688 -1.679363 11 1 0 3.300682 -0.020711 1.912151 12 1 0 1.165099 0.006889 3.151042 13 1 0 -1.006255 0.024398 1.926548 14 1 0 -0.995424 0.006889 -0.566250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396499 0.000000 3 C 2.405112 1.396499 0.000000 4 C 2.784412 2.425461 1.393089 0.000000 5 C 2.429204 2.820639 2.429204 1.405327 0.000000 6 C 1.393089 2.425461 2.784412 2.416624 1.405327 7 H 2.155485 3.409876 3.872556 3.403558 2.158932 8 N 3.710219 4.219824 3.710219 2.437731 1.400026 9 H 4.453507 4.742244 3.977033 2.600371 2.041712 10 H 3.977033 4.742244 4.453507 3.286044 2.041712 11 H 3.872556 3.409876 2.155485 1.088154 2.158932 12 H 3.394572 2.156978 1.087302 2.144623 3.408076 13 H 2.161398 1.085991 2.161398 3.410283 3.906629 14 H 1.087302 2.156978 3.394572 3.871667 3.408076 6 7 8 9 10 6 C 0.000000 7 H 1.088154 0.000000 8 N 2.437731 2.666719 0.000000 9 H 3.286044 3.615333 1.012783 0.000000 10 H 2.600371 2.425482 1.012783 1.670162 0.000000 11 H 3.403558 4.303575 2.666719 2.425482 3.615333 12 H 3.871667 4.959815 4.579670 4.680718 5.393521 13 H 3.410283 4.307197 5.305744 5.812416 5.812416 14 H 2.144623 2.469075 4.579670 5.393521 4.680718 11 12 13 14 11 H 0.000000 12 H 2.469075 0.000000 13 H 4.307197 2.492884 0.000000 14 H 4.959815 4.299550 2.492884 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),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 6 0 0.003743 -1.171793 1.202556 2 6 0 0.003227 -1.881770 0.000000 3 6 0 0.003743 -1.171793 -1.202556 4 6 0 0.003743 0.221285 -1.208312 5 6 0 0.004463 0.938868 0.000000 6 6 0 0.003743 0.221285 1.208312 7 1 0 0.008513 0.763421 2.151788 8 7 0 0.064451 2.337609 0.000000 9 1 0 -0.304307 2.776227 -0.835081 10 1 0 -0.304307 2.776227 0.835081 11 1 0 0.008513 0.763421 -2.151788 12 1 0 0.001535 -1.705643 -2.149775 13 1 0 0.001370 -2.967760 0.000000 14 1 0 0.001535 -1.705643 2.149775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6126060 2.5862943 1.7734687 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 270.9466156092 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 2 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= 3.95D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200960/Gau-2415.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000163 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RB3LYP) = -287.601760486 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0099 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066747 0.000005360 -0.000040530 2 6 0.000028333 -0.000026677 -0.000016467 3 6 0.000002178 0.000005360 0.000078058 4 6 -0.000002258 0.000014238 -0.000094749 5 6 -0.000119158 -0.000054782 0.000069255 6 6 0.000081210 0.000014238 0.000048861 7 1 -0.000010750 -0.000002492 -0.000001317 8 7 0.000099962 0.000097118 -0.000058099 9 1 -0.000010503 -0.000029747 0.000010692 10 1 -0.000014489 -0.000029747 0.000003834 11 1 -0.000004177 -0.000002492 0.000009993 12 1 -0.000006892 -0.000000149 -0.000027532 13 1 0.000002780 0.000009923 -0.000001616 14 1 0.000020511 -0.000000149 0.000019617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119158 RMS 0.000044021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087638 RMS 0.000019567 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.76D-07 DEPred=-7.46D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.34D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.01855 0.01984 0.02612 0.02836 0.02837 Eigenvalues --- 0.02849 0.02856 0.02857 0.02860 0.02909 Eigenvalues --- 0.03758 0.15925 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.17030 0.22000 0.22878 Eigenvalues --- 0.23590 0.24969 0.33178 0.33251 0.33265 Eigenvalues --- 0.33293 0.34828 0.43867 0.44411 0.47906 Eigenvalues --- 0.50403 0.52261 0.56311 0.56803 0.56806 Eigenvalues --- 0.59473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.31375951D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48926 -0.65931 0.17005 Iteration 1 RMS(Cart)= 0.00020920 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 7.83D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63900 0.00000 -0.00002 0.00001 -0.00001 2.63899 R2 2.63256 0.00001 -0.00006 0.00006 0.00000 2.63256 R3 2.05470 -0.00003 -0.00005 -0.00001 -0.00006 2.05464 R4 2.63900 0.00000 -0.00002 0.00001 -0.00001 2.63899 R5 2.05223 0.00000 -0.00004 0.00005 0.00001 2.05223 R6 2.63256 0.00001 -0.00006 0.00006 0.00000 2.63256 R7 2.05470 -0.00003 -0.00005 -0.00001 -0.00006 2.05464 R8 2.65568 -0.00005 -0.00001 -0.00009 -0.00010 2.65558 R9 2.05631 0.00000 0.00003 -0.00003 0.00001 2.05632 R10 2.65568 -0.00005 -0.00001 -0.00009 -0.00010 2.65558 R11 2.64567 0.00009 0.00011 0.00025 0.00036 2.64602 R12 2.05631 0.00000 0.00003 -0.00003 0.00001 2.05632 R13 1.91388 0.00001 0.00001 0.00009 0.00010 1.91398 R14 1.91388 0.00001 0.00001 0.00009 0.00010 1.91398 A1 2.10825 -0.00003 -0.00005 -0.00005 -0.00010 2.10815 A2 2.09504 0.00001 0.00001 -0.00002 -0.00001 2.09503 A3 2.07989 0.00002 0.00004 0.00007 0.00011 2.08000 A4 2.07494 0.00001 0.00008 0.00001 0.00010 2.07504 A5 2.10412 -0.00001 -0.00004 -0.00001 -0.00005 2.10407 A6 2.10412 -0.00001 -0.00004 -0.00001 -0.00005 2.10407 A7 2.10825 -0.00003 -0.00005 -0.00005 -0.00010 2.10815 A8 2.09504 0.00001 0.00001 -0.00002 -0.00001 2.09503 A9 2.07989 0.00002 0.00004 0.00007 0.00011 2.08000 A10 2.10257 0.00002 -0.00002 0.00007 0.00005 2.10262 A11 2.09647 -0.00002 0.00003 -0.00008 -0.00005 2.09641 A12 2.08414 0.00000 -0.00001 0.00001 0.00000 2.08414 A13 2.06979 0.00001 0.00005 -0.00004 0.00000 2.06979 A14 2.10618 0.00000 -0.00003 0.00002 -0.00001 2.10617 A15 2.10618 0.00000 -0.00003 0.00002 -0.00001 2.10617 A16 2.10257 0.00002 -0.00002 0.00007 0.00005 2.10262 A17 2.09647 -0.00002 0.00003 -0.00008 -0.00005 2.09641 A18 2.08414 0.00000 -0.00001 0.00001 0.00000 2.08414 A19 2.00103 -0.00003 -0.00042 -0.00019 -0.00062 2.00041 A20 2.00103 -0.00003 -0.00042 -0.00019 -0.00062 2.00041 A21 1.93878 0.00001 -0.00046 -0.00013 -0.00058 1.93820 D1 0.00085 0.00000 0.00001 0.00001 0.00003 0.00087 D2 -3.13960 0.00000 -0.00014 -0.00013 -0.00028 -3.13988 D3 3.13966 0.00000 -0.00011 0.00010 0.00000 3.13965 D4 -0.00079 0.00000 -0.00026 -0.00004 -0.00031 -0.00110 D5 -0.00102 0.00000 -0.00011 0.00010 -0.00001 -0.00103 D6 -3.13696 0.00000 -0.00029 0.00010 -0.00019 -3.13715 D7 -3.13986 0.00000 0.00001 0.00001 0.00002 -3.13984 D8 0.00739 0.00000 -0.00017 0.00001 -0.00016 0.00723 D9 -0.00085 0.00000 -0.00001 -0.00001 -0.00003 -0.00087 D10 -3.13966 0.00000 0.00011 -0.00010 0.00000 -3.13965 D11 3.13960 0.00000 0.00014 0.00013 0.00028 3.13988 D12 0.00079 0.00000 0.00026 0.00004 0.00031 0.00110 D13 0.00102 0.00000 0.00011 -0.00010 0.00001 0.00103 D14 3.13696 0.00000 0.00029 -0.00010 0.00019 3.13715 D15 3.13986 0.00000 -0.00001 -0.00001 -0.00002 3.13984 D16 -0.00739 0.00000 0.00017 -0.00001 0.00016 -0.00723 D17 -0.00116 0.00000 -0.00020 0.00021 0.00001 -0.00115 D18 3.09176 0.00000 -0.00038 0.00011 -0.00027 3.09149 D19 -3.13714 0.00000 -0.00038 0.00020 -0.00017 -3.13731 D20 -0.04421 0.00000 -0.00056 0.00011 -0.00045 -0.04467 D21 0.00116 0.00000 0.00020 -0.00021 -0.00001 0.00115 D22 3.13714 0.00000 0.00038 -0.00020 0.00017 3.13731 D23 -3.09176 0.00000 0.00038 -0.00011 0.00027 -3.09149 D24 0.04421 0.00000 0.00056 -0.00011 0.00045 0.04467 D25 0.45902 0.00003 0.00085 0.00033 0.00118 0.46020 D26 2.73226 -0.00002 -0.00067 -0.00023 -0.00090 2.73137 D27 -2.73226 0.00002 0.00067 0.00023 0.00090 -2.73137 D28 -0.45902 -0.00003 -0.00085 -0.00033 -0.00118 -0.46020 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-8.453087D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3965 -DE/DX = 0.0 ! ! R5 R(2,13) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0873 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4053 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4053 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.4 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0882 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0128 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0128 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7939 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.0372 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.1687 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8856 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.5572 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.5572 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7939 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0372 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.1687 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.1188 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5901 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.6751 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.6751 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.1188 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4122 -DE/DX = 0.0 ! ! A19 A(5,8,9) 114.6506 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.6506 -DE/DX = 0.0 ! ! A21 A(9,8,10) 111.084 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0485 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.8861 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.8892 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -0.0454 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0587 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7343 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.9008 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.4236 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0485 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.8892 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.8861 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0454 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0587 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.7343 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9008 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.4236 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0667 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 177.1446 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.7446 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -2.5333 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0667 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.7446 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -177.1446 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 2.5333 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 26.3 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 156.5471 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -156.5471 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) -26.3 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057910 0.001621 -0.015555 2 6 0 -0.067402 0.011047 1.380879 3 6 0 1.150658 0.001621 2.063849 4 6 0 2.357856 -0.017888 1.368873 5 6 0 2.371034 -0.027217 -0.036361 6 6 0 1.143502 -0.017888 -0.720485 7 1 0 1.138136 -0.020711 -1.808622 8 7 0 3.580961 0.013177 -0.739582 9 1 0 4.375306 -0.361688 -0.235378 10 1 0 3.536050 -0.361688 -1.679363 11 1 0 3.300682 -0.020711 1.912151 12 1 0 1.165099 0.006889 3.151042 13 1 0 -1.006255 0.024398 1.926548 14 1 0 -0.995424 0.006889 -0.566250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396499 0.000000 3 C 2.405112 1.396499 0.000000 4 C 2.784412 2.425461 1.393089 0.000000 5 C 2.429204 2.820639 2.429204 1.405327 0.000000 6 C 1.393089 2.425461 2.784412 2.416624 1.405327 7 H 2.155485 3.409876 3.872556 3.403558 2.158932 8 N 3.710219 4.219824 3.710219 2.437731 1.400026 9 H 4.453507 4.742244 3.977033 2.600371 2.041712 10 H 3.977033 4.742244 4.453507 3.286044 2.041712 11 H 3.872556 3.409876 2.155485 1.088154 2.158932 12 H 3.394572 2.156978 1.087302 2.144623 3.408076 13 H 2.161398 1.085991 2.161398 3.410283 3.906629 14 H 1.087302 2.156978 3.394572 3.871667 3.408076 6 7 8 9 10 6 C 0.000000 7 H 1.088154 0.000000 8 N 2.437731 2.666719 0.000000 9 H 3.286044 3.615333 1.012783 0.000000 10 H 2.600371 2.425482 1.012783 1.670162 0.000000 11 H 3.403558 4.303575 2.666719 2.425482 3.615333 12 H 3.871667 4.959815 4.579670 4.680718 5.393521 13 H 3.410283 4.307197 5.305744 5.812416 5.812416 14 H 2.144623 2.469075 4.579670 5.393521 4.680718 11 12 13 14 11 H 0.000000 12 H 2.469075 0.000000 13 H 4.307197 2.492884 0.000000 14 H 4.959815 4.299550 2.492884 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),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 6 0 0.003743 -1.171793 1.202556 2 6 0 0.003227 -1.881770 0.000000 3 6 0 0.003743 -1.171793 -1.202556 4 6 0 0.003743 0.221285 -1.208312 5 6 0 0.004463 0.938868 0.000000 6 6 0 0.003743 0.221285 1.208312 7 1 0 0.008513 0.763421 2.151788 8 7 0 0.064451 2.337609 0.000000 9 1 0 -0.304307 2.776227 -0.835081 10 1 0 -0.304307 2.776227 0.835081 11 1 0 0.008513 0.763421 -2.151788 12 1 0 0.001535 -1.705643 -2.149775 13 1 0 0.001370 -2.967760 0.000000 14 1 0 0.001535 -1.705643 2.149775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6126060 2.5862943 1.7734687 ********************************************************************** 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 -- -14.33776 -10.22230 -10.18137 -10.18135 -10.17675 Alpha occ. eigenvalues -- -10.17675 -10.17177 -0.91313 -0.82659 -0.73492 Alpha occ. eigenvalues -- -0.71672 -0.60354 -0.58963 -0.51614 -0.50204 Alpha occ. eigenvalues -- -0.47128 -0.42449 -0.41813 -0.41005 -0.37326 Alpha occ. eigenvalues -- -0.34965 -0.33353 -0.30190 -0.24057 -0.19807 Alpha virt. eigenvalues -- 0.00925 0.02386 0.08200 0.10331 0.12423 Alpha virt. eigenvalues -- 0.16373 0.16633 0.17654 0.19526 0.19572 Alpha virt. eigenvalues -- 0.26618 0.31296 0.32620 0.35004 0.35665 Alpha virt. eigenvalues -- 0.47707 0.53285 0.54213 0.55850 0.57164 Alpha virt. eigenvalues -- 0.59711 0.60597 0.60817 0.60833 0.62232 Alpha virt. eigenvalues -- 0.62755 0.63844 0.67143 0.68026 0.71047 Alpha virt. eigenvalues -- 0.76579 0.80294 0.84271 0.84286 0.85813 Alpha virt. eigenvalues -- 0.86746 0.89014 0.90571 0.93230 0.94922 Alpha virt. eigenvalues -- 0.97957 0.98742 1.03000 1.04517 1.11450 Alpha virt. eigenvalues -- 1.13523 1.18674 1.20451 1.27167 1.32622 Alpha virt. eigenvalues -- 1.38841 1.45038 1.45244 1.49154 1.50251 Alpha virt. eigenvalues -- 1.52484 1.54238 1.76487 1.78943 1.84443 Alpha virt. eigenvalues -- 1.89010 1.89196 1.94599 1.96440 1.98364 Alpha virt. eigenvalues -- 2.06617 2.09605 2.09666 2.14907 2.18762 Alpha virt. eigenvalues -- 2.19732 2.25802 2.28360 2.32234 2.44886 Alpha virt. eigenvalues -- 2.46403 2.48852 2.58311 2.59246 2.67597 Alpha virt. eigenvalues -- 2.72841 2.74131 2.74240 2.82786 2.88708 Alpha virt. eigenvalues -- 3.08667 3.42052 3.83612 4.09411 4.12517 Alpha virt. eigenvalues -- 4.13772 4.33771 4.36893 4.69948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834034 0.550906 -0.024071 -0.043094 -0.009816 0.546217 2 C 0.550906 4.875979 0.550906 -0.042668 -0.037016 -0.042668 3 C -0.024071 0.550906 4.834034 0.546217 -0.009816 -0.043094 4 C -0.043094 -0.042668 0.546217 4.978276 0.541958 -0.054589 5 C -0.009816 -0.037016 -0.009816 0.541958 4.488756 0.541958 6 C 0.546217 -0.042668 -0.043094 -0.054589 0.541958 4.978276 7 H -0.040980 0.004881 0.000379 0.005905 -0.046511 0.348618 8 N 0.004782 0.000602 0.004782 -0.069699 0.306754 -0.069699 9 H -0.000158 0.000004 -0.000055 -0.008855 -0.022679 0.005520 10 H -0.000055 0.000004 -0.000158 0.005520 -0.022679 -0.008855 11 H 0.000379 0.004881 -0.040980 0.348618 -0.046511 0.005905 12 H 0.004770 -0.043019 0.355161 -0.040712 0.003768 0.000909 13 H -0.043369 0.359088 -0.043369 0.004772 0.000759 0.004772 14 H 0.355161 -0.043019 0.004770 0.000909 0.003768 -0.040712 7 8 9 10 11 12 1 C -0.040980 0.004782 -0.000158 -0.000055 0.000379 0.004770 2 C 0.004881 0.000602 0.000004 0.000004 0.004881 -0.043019 3 C 0.000379 0.004782 -0.000055 -0.000158 -0.040980 0.355161 4 C 0.005905 -0.069699 -0.008855 0.005520 0.348618 -0.040712 5 C -0.046511 0.306754 -0.022679 -0.022679 -0.046511 0.003768 6 C 0.348618 -0.069699 0.005520 -0.008855 0.005905 0.000909 7 H 0.622674 -0.008117 -0.000120 0.005854 -0.000185 0.000016 8 N -0.008117 7.002437 0.311513 0.311513 -0.008117 -0.000122 9 H -0.000120 0.311513 0.422398 -0.031406 0.005854 -0.000009 10 H 0.005854 0.311513 -0.031406 0.422398 -0.000120 0.000004 11 H -0.000185 -0.008117 0.005854 -0.000120 0.622674 -0.006305 12 H 0.000016 -0.000122 -0.000009 0.000004 -0.006305 0.607132 13 H -0.000179 0.000004 0.000000 0.000000 -0.000179 -0.005595 14 H -0.006305 -0.000122 0.000004 -0.000009 0.000016 -0.000204 13 14 1 C -0.043369 0.355161 2 C 0.359088 -0.043019 3 C -0.043369 0.004770 4 C 0.004772 0.000909 5 C 0.000759 0.003768 6 C 0.004772 -0.040712 7 H -0.000179 -0.006305 8 N 0.000004 -0.000122 9 H 0.000000 0.000004 10 H 0.000000 -0.000009 11 H -0.000179 0.000016 12 H -0.005595 -0.000204 13 H 0.608816 -0.005595 14 H -0.005595 0.607132 Mulliken charges: 1 1 C -0.134706 2 C -0.138862 3 C -0.134706 4 C -0.172558 5 C 0.307307 6 C -0.172558 7 H 0.114068 8 N -0.786511 9 H 0.317988 10 H 0.317988 11 H 0.114068 12 H 0.124204 13 H 0.120075 14 H 0.124204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010502 2 C -0.018787 3 C -0.010502 4 C -0.058490 5 C 0.307307 6 C -0.058490 8 N -0.150535 Electronic spatial extent (au): = 686.2906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1635 Y= 1.2600 Z= 0.0000 Tot= 1.7150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2678 YY= -34.3594 ZZ= -36.3052 XY= -3.5602 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6237 YY= 4.2847 ZZ= 2.3389 XY= -3.5602 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0080 YYY= 16.2604 ZZZ= 0.0000 XYY= -10.3646 XXY= 2.6751 XXZ= 0.0000 XZZ= -0.7182 YZZ= 5.3009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.0600 YYYY= -492.1990 ZZZZ= -281.6926 XXXY= -1.2985 XXXZ= 0.0000 YYYX= -28.9228 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.5291 XXZZ= -63.4368 YYZZ= -122.0877 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9144 N-N= 2.709466156092D+02 E-N=-1.208652024426D+03 KE= 2.847794354324D+02 Symmetry A' KE= 2.020603502481D+02 Symmetry A" KE= 8.271908518436D+01 B after Tr= 0.005303 0.004921 -0.003082 Rot= 1.000000 -0.000288 0.000000 -0.000496 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 H,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,2,A10,1,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39649881 B2=1.39649881 B3=1.39308935 B4=1.40532747 B5=1.39308935 B6=1.08815444 B7=1.40002646 B8=1.01278289 B9=1.01278289 B10=1.08815444 B11=1.08730162 B12=1.08599088 B13=1.08730162 A1=118.88558476 A2=120.79394915 A3=120.46817292 A4=120.79394915 A5=120.11880042 A6=120.67514132 A7=114.65056522 A8=114.65056522 A9=119.41224081 A10=120.03717387 A11=120.55719128 A12=120.03717387 D1=-0.04848452 D2=0.05870396 D3=0.04848452 D4=-179.73432983 D5=-177.14458287 D6=-156.54714643 D7=-26.29996352 D8=-179.74459746 D9=-179.88920235 D10=-179.88610937 D11=179.88920235 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C6H7N1\BESSELMAN\24-Jan-2018 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H7N aniline Cs\\0, 1\C,-0.0578924154,0.0029153356,-0.0155657436\C,-0.067384736,0.01234178 3,1.3808689929\C,1.1506760065,0.0029153355,2.0638390545\C,2.3578735383 ,-0.0165932524,1.3688631694\C,2.3710512952,-0.0259224031,-0.0363715504 \C,1.1435200017,-0.0165932524,-0.7204952195\H,1.1381540587,-0.01941649 43,-1.808632771\N,3.580978401,0.0144717656,-0.7395918634\H,4.375323714 ,-0.3603932445,-0.2353886089\H,3.5360673009,-0.3603932445,-1.679372897 \H,3.3007001957,-0.0194164943,1.9121402795\H,1.1651171111,0.0081832742 ,3.1510320037\H,-1.0062367842,0.0256931359,1.9265380898\H,-0.995406214 9,0.0081832742,-0.5662606953\\Version=EM64L-G09RevD.01\State=1-A'\HF=- 287.6017605\RMSD=3.693e-09\RMSF=4.402e-05\Dipole=0.4230117,-0.464637,- 0.2458581\Quadrupole=2.7637039,-4.8488055,2.0851016,-2.3857572,-0.5956 084,1.3866231\PG=CS [SG(C2H1N1),X(C4H6)]\\@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 3 minutes 21.7 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 08:39:42 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200960/Gau-2415.chk" ---------------- C6H7N aniline Cs ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0579101418,0.0016206256,-0.0155554407 C,0,-0.0674024624,0.011047073,1.3808792958 C,0,1.15065828,0.0016206256,2.0638493574 C,0,2.3578558119,-0.0178879624,1.3688734723 C,0,2.3710335687,-0.0272171131,-0.0363612475 C,0,1.1435022752,-0.0178879624,-0.7204849166 H,0,1.1381363322,-0.0207112042,-1.8086224681 N,0,3.5809606746,0.0131770556,-0.7395815605 H,0,4.3753059875,-0.3616879544,-0.235378306 H,0,3.5360495744,-0.3616879544,-1.6793625941 H,0,3.3006824693,-0.0207112043,1.9121505824 H,0,1.1650993847,0.0068885642,3.1510423066 H,0,-1.0062545106,0.0243984259,1.9265483927 H,0,-0.9954239414,0.0068885642,-0.5662503923 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3965 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0873 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4053 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0882 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4053 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0882 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0128 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0128 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7939 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.0372 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.1687 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8856 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.5572 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 120.5572 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.7939 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.0372 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.1687 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4682 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.1188 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.4122 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.5901 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.6751 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.6751 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4682 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.1188 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.4122 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 114.6506 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 114.6506 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 111.084 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0485 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.8861 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 179.8892 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) -0.0454 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0587 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -179.7343 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -179.9008 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.4236 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0485 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.8892 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.8861 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0454 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0587 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.7343 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.9008 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.4236 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.0667 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 177.1446 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) -179.7446 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) -2.5333 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0667 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 179.7446 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) -177.1446 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 2.5333 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 26.3 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 156.5471 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -156.5471 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) -26.3 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057910 0.001621 -0.015555 2 6 0 -0.067402 0.011047 1.380879 3 6 0 1.150658 0.001621 2.063849 4 6 0 2.357856 -0.017888 1.368873 5 6 0 2.371034 -0.027217 -0.036361 6 6 0 1.143502 -0.017888 -0.720485 7 1 0 1.138136 -0.020711 -1.808622 8 7 0 3.580961 0.013177 -0.739582 9 1 0 4.375306 -0.361688 -0.235378 10 1 0 3.536050 -0.361688 -1.679363 11 1 0 3.300682 -0.020711 1.912151 12 1 0 1.165099 0.006889 3.151042 13 1 0 -1.006255 0.024398 1.926548 14 1 0 -0.995424 0.006889 -0.566250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396499 0.000000 3 C 2.405112 1.396499 0.000000 4 C 2.784412 2.425461 1.393089 0.000000 5 C 2.429204 2.820639 2.429204 1.405327 0.000000 6 C 1.393089 2.425461 2.784412 2.416624 1.405327 7 H 2.155485 3.409876 3.872556 3.403558 2.158932 8 N 3.710219 4.219824 3.710219 2.437731 1.400026 9 H 4.453507 4.742244 3.977033 2.600371 2.041712 10 H 3.977033 4.742244 4.453507 3.286044 2.041712 11 H 3.872556 3.409876 2.155485 1.088154 2.158932 12 H 3.394572 2.156978 1.087302 2.144623 3.408076 13 H 2.161398 1.085991 2.161398 3.410283 3.906629 14 H 1.087302 2.156978 3.394572 3.871667 3.408076 6 7 8 9 10 6 C 0.000000 7 H 1.088154 0.000000 8 N 2.437731 2.666719 0.000000 9 H 3.286044 3.615333 1.012783 0.000000 10 H 2.600371 2.425482 1.012783 1.670162 0.000000 11 H 3.403558 4.303575 2.666719 2.425482 3.615333 12 H 3.871667 4.959815 4.579670 4.680718 5.393521 13 H 3.410283 4.307197 5.305744 5.812416 5.812416 14 H 2.144623 2.469075 4.579670 5.393521 4.680718 11 12 13 14 11 H 0.000000 12 H 2.469075 0.000000 13 H 4.307197 2.492884 0.000000 14 H 4.959815 4.299550 2.492884 0.000000 Stoichiometry C6H7N Framework group CS[SG(C2HN),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 6 0 0.003743 -1.171793 1.202556 2 6 0 0.003227 -1.881770 0.000000 3 6 0 0.003743 -1.171793 -1.202556 4 6 0 0.003743 0.221285 -1.208312 5 6 0 0.004463 0.938868 0.000000 6 6 0 0.003743 0.221285 1.208312 7 1 0 0.008513 0.763421 2.151788 8 7 0 0.064451 2.337609 0.000000 9 1 0 -0.304307 2.776227 -0.835081 10 1 0 -0.304307 2.776227 0.835081 11 1 0 0.008513 0.763421 -2.151788 12 1 0 0.001535 -1.705643 -2.149775 13 1 0 0.001370 -2.967760 0.000000 14 1 0 0.001535 -1.705643 2.149775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6126060 2.5862943 1.7734687 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 270.9466156092 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 2 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= 3.95D-04 NBF= 71 48 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 71 48 Initial guess from the checkpoint file: "/scratch/webmo-13362/200960/Gau-2415.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(RB3LYP) = -287.601760486 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 119 NBasis= 119 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 119 NOA= 25 NOB= 25 NVA= 94 NVB= 94 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 7.83D-15 3.33D-09 XBig12= 1.19D+02 7.90D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 7.83D-15 3.33D-09 XBig12= 2.27D+01 1.21D+00. 30 vectors produced by pass 2 Test12= 7.83D-15 3.33D-09 XBig12= 3.17D-01 1.11D-01. 30 vectors produced by pass 3 Test12= 7.83D-15 3.33D-09 XBig12= 1.17D-03 5.34D-03. 30 vectors produced by pass 4 Test12= 7.83D-15 3.33D-09 XBig12= 2.47D-06 2.20D-04. 28 vectors produced by pass 5 Test12= 7.83D-15 3.33D-09 XBig12= 2.33D-09 7.56D-06. 5 vectors produced by pass 6 Test12= 7.83D-15 3.33D-09 XBig12= 1.62D-12 1.67D-07. 2 vectors produced by pass 7 Test12= 7.83D-15 3.33D-09 XBig12= 1.16D-15 4.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.03D-15 Solved reduced A of dimension 185 with 30 vectors. Isotropic polarizability for W= 0.000000 64.08 Bohr**3. 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 -- -14.33776 -10.22230 -10.18137 -10.18135 -10.17675 Alpha occ. eigenvalues -- -10.17675 -10.17177 -0.91313 -0.82659 -0.73492 Alpha occ. eigenvalues -- -0.71672 -0.60354 -0.58963 -0.51614 -0.50204 Alpha occ. eigenvalues -- -0.47128 -0.42449 -0.41813 -0.41005 -0.37326 Alpha occ. eigenvalues -- -0.34965 -0.33353 -0.30190 -0.24057 -0.19807 Alpha virt. eigenvalues -- 0.00925 0.02386 0.08200 0.10331 0.12423 Alpha virt. eigenvalues -- 0.16373 0.16633 0.17654 0.19526 0.19572 Alpha virt. eigenvalues -- 0.26618 0.31296 0.32620 0.35004 0.35665 Alpha virt. eigenvalues -- 0.47707 0.53285 0.54213 0.55850 0.57164 Alpha virt. eigenvalues -- 0.59711 0.60597 0.60817 0.60833 0.62232 Alpha virt. eigenvalues -- 0.62755 0.63844 0.67143 0.68026 0.71047 Alpha virt. eigenvalues -- 0.76579 0.80294 0.84271 0.84286 0.85813 Alpha virt. eigenvalues -- 0.86746 0.89014 0.90571 0.93230 0.94922 Alpha virt. eigenvalues -- 0.97957 0.98742 1.03000 1.04517 1.11450 Alpha virt. eigenvalues -- 1.13523 1.18674 1.20451 1.27167 1.32622 Alpha virt. eigenvalues -- 1.38841 1.45038 1.45244 1.49154 1.50251 Alpha virt. eigenvalues -- 1.52484 1.54238 1.76487 1.78943 1.84443 Alpha virt. eigenvalues -- 1.89010 1.89196 1.94599 1.96440 1.98364 Alpha virt. eigenvalues -- 2.06617 2.09605 2.09666 2.14907 2.18762 Alpha virt. eigenvalues -- 2.19732 2.25802 2.28360 2.32234 2.44886 Alpha virt. eigenvalues -- 2.46403 2.48852 2.58311 2.59246 2.67597 Alpha virt. eigenvalues -- 2.72841 2.74131 2.74240 2.82786 2.88708 Alpha virt. eigenvalues -- 3.08667 3.42052 3.83612 4.09411 4.12517 Alpha virt. eigenvalues -- 4.13772 4.33771 4.36893 4.69948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834034 0.550906 -0.024071 -0.043094 -0.009816 0.546217 2 C 0.550906 4.875979 0.550906 -0.042668 -0.037016 -0.042668 3 C -0.024071 0.550906 4.834034 0.546217 -0.009816 -0.043094 4 C -0.043094 -0.042668 0.546217 4.978276 0.541958 -0.054589 5 C -0.009816 -0.037016 -0.009816 0.541958 4.488756 0.541958 6 C 0.546217 -0.042668 -0.043094 -0.054589 0.541958 4.978276 7 H -0.040980 0.004881 0.000379 0.005905 -0.046511 0.348618 8 N 0.004782 0.000602 0.004782 -0.069699 0.306754 -0.069699 9 H -0.000158 0.000004 -0.000055 -0.008855 -0.022679 0.005520 10 H -0.000055 0.000004 -0.000158 0.005520 -0.022679 -0.008855 11 H 0.000379 0.004881 -0.040980 0.348618 -0.046511 0.005905 12 H 0.004770 -0.043019 0.355161 -0.040712 0.003768 0.000909 13 H -0.043369 0.359088 -0.043369 0.004772 0.000759 0.004772 14 H 0.355161 -0.043019 0.004770 0.000909 0.003768 -0.040712 7 8 9 10 11 12 1 C -0.040980 0.004782 -0.000158 -0.000055 0.000379 0.004770 2 C 0.004881 0.000602 0.000004 0.000004 0.004881 -0.043019 3 C 0.000379 0.004782 -0.000055 -0.000158 -0.040980 0.355161 4 C 0.005905 -0.069699 -0.008855 0.005520 0.348618 -0.040712 5 C -0.046511 0.306754 -0.022679 -0.022679 -0.046511 0.003768 6 C 0.348618 -0.069699 0.005520 -0.008855 0.005905 0.000909 7 H 0.622674 -0.008117 -0.000120 0.005854 -0.000185 0.000016 8 N -0.008117 7.002437 0.311513 0.311513 -0.008117 -0.000122 9 H -0.000120 0.311513 0.422398 -0.031406 0.005854 -0.000009 10 H 0.005854 0.311513 -0.031406 0.422398 -0.000120 0.000004 11 H -0.000185 -0.008117 0.005854 -0.000120 0.622674 -0.006305 12 H 0.000016 -0.000122 -0.000009 0.000004 -0.006305 0.607132 13 H -0.000179 0.000004 0.000000 0.000000 -0.000179 -0.005595 14 H -0.006305 -0.000122 0.000004 -0.000009 0.000016 -0.000204 13 14 1 C -0.043369 0.355161 2 C 0.359088 -0.043019 3 C -0.043369 0.004770 4 C 0.004772 0.000909 5 C 0.000759 0.003768 6 C 0.004772 -0.040712 7 H -0.000179 -0.006305 8 N 0.000004 -0.000122 9 H 0.000000 0.000004 10 H 0.000000 -0.000009 11 H -0.000179 0.000016 12 H -0.005595 -0.000204 13 H 0.608815 -0.005595 14 H -0.005595 0.607132 Mulliken charges: 1 1 C -0.134707 2 C -0.138862 3 C -0.134707 4 C -0.172558 5 C 0.307307 6 C -0.172558 7 H 0.114068 8 N -0.786511 9 H 0.317988 10 H 0.317988 11 H 0.114068 12 H 0.124204 13 H 0.120075 14 H 0.124204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010502 2 C -0.018787 3 C -0.010502 4 C -0.058490 5 C 0.307307 6 C -0.058490 8 N -0.150535 APT charges: 1 1 C 0.096057 2 C -0.159313 3 C 0.096057 4 C -0.145609 5 C 0.508894 6 C -0.145609 7 H 0.007383 8 N -0.658814 9 H 0.179773 10 H 0.179773 11 H 0.007383 12 H 0.010243 13 H 0.013538 14 H 0.010243 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.106300 2 C -0.145775 3 C 0.106300 4 C -0.138226 5 C 0.508894 6 C -0.138226 8 N -0.299267 Electronic spatial extent (au): = 686.2906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1635 Y= 1.2600 Z= 0.0000 Tot= 1.7150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.2678 YY= -34.3594 ZZ= -36.3052 XY= -3.5602 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6237 YY= 4.2847 ZZ= 2.3389 XY= -3.5602 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0080 YYY= 16.2604 ZZZ= 0.0000 XYY= -10.3646 XXY= 2.6751 XXZ= 0.0000 XZZ= -0.7182 YZZ= 5.3009 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.0600 YYYY= -492.1989 ZZZZ= -281.6926 XXXY= -1.2985 XXXZ= 0.0000 YYYX= -28.9228 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -111.5291 XXZZ= -63.4368 YYZZ= -122.0877 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9144 N-N= 2.709466156092D+02 E-N=-1.208652026808D+03 KE= 2.847794360137D+02 Symmetry A' KE= 2.020603505789D+02 Symmetry A" KE= 8.271908543475D+01 Exact polarizability: 24.486 -0.792 91.443 0.000 0.000 76.298 Approx polarizability: 36.427 0.352 148.698 0.000 0.000 126.718 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= 100127 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 --- -5.1981 -0.0007 -0.0007 -0.0006 12.4446 16.8406 Low frequencies --- 224.5212 286.1100 383.3894 Diagonal vibrational polarizability: 14.6125270 22.1752975 7.9950099 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 -- 224.5212 286.1080 383.3881 Red. masses -- 3.6543 1.0386 2.9659 Frc consts -- 0.1085 0.0501 0.2569 IR Inten -- 5.0785 22.5057 0.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 2 6 0.23 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.02 4 6 -0.23 0.00 0.00 -0.02 0.00 0.01 0.00 0.05 0.15 5 6 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.17 6 6 -0.23 0.00 0.00 0.02 0.00 0.01 0.00 -0.05 0.15 7 1 -0.31 0.00 0.00 0.09 0.00 0.00 -0.03 -0.16 0.21 8 7 0.24 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.26 9 1 0.39 0.10 0.00 0.65 -0.03 -0.27 -0.11 -0.35 -0.40 10 1 0.39 0.10 0.00 -0.65 0.03 -0.27 0.11 0.35 -0.40 11 1 -0.31 0.00 0.00 -0.09 0.00 0.00 0.03 0.16 0.21 12 1 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.18 -0.08 13 1 0.50 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.14 14 1 0.05 0.00 0.00 0.02 0.00 0.00 0.00 -0.18 -0.08 4 5 6 A" A' A' Frequencies -- 418.0969 508.7594 536.9388 Red. masses -- 3.0982 2.4273 6.3971 Frc consts -- 0.3191 0.3702 1.0866 IR Inten -- 0.3352 49.4365 3.5458 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.00 -0.12 -0.01 -0.01 -0.02 0.12 0.14 2 6 0.00 0.00 0.00 0.17 -0.02 0.00 0.03 0.34 0.00 3 6 -0.22 0.00 0.00 -0.12 -0.01 0.01 -0.02 0.12 -0.14 4 6 0.22 0.00 0.00 0.00 0.00 0.01 0.01 0.06 -0.16 5 6 0.00 0.00 0.00 0.26 0.01 0.00 0.05 -0.26 0.00 6 6 -0.22 0.00 0.00 0.00 0.00 -0.01 0.01 0.06 0.16 7 1 -0.42 0.00 0.00 -0.34 -0.02 0.00 -0.05 0.28 0.03 8 7 0.00 0.00 0.01 -0.03 0.05 0.00 -0.04 -0.38 0.00 9 1 0.11 0.01 -0.03 -0.31 -0.14 0.02 0.11 -0.32 -0.02 10 1 -0.11 -0.01 -0.03 -0.31 -0.14 -0.02 0.11 -0.32 0.02 11 1 0.42 0.00 0.00 -0.34 -0.02 0.00 -0.05 0.28 -0.03 12 1 -0.46 0.00 0.00 -0.43 0.00 0.00 -0.09 -0.06 -0.04 13 1 0.00 0.00 0.00 0.19 -0.02 0.00 0.02 0.34 0.00 14 1 0.46 0.00 0.00 -0.43 0.00 0.00 -0.09 -0.06 0.04 7 8 9 A' A" A' Frequencies -- 630.0659 635.9024 704.5682 Red. masses -- 1.4017 6.3531 2.1028 Frc consts -- 0.3279 1.5136 0.6150 IR Inten -- 308.2689 0.2652 9.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.00 -0.27 0.24 0.16 0.00 0.00 2 6 -0.05 0.04 0.00 0.00 0.00 0.13 -0.12 0.00 0.00 3 6 0.03 0.00 -0.02 0.00 0.27 0.24 0.16 0.00 0.00 4 6 -0.04 0.00 -0.01 0.00 0.24 -0.19 -0.09 0.00 0.00 5 6 -0.02 -0.04 0.00 0.00 0.00 -0.13 0.13 0.00 0.00 6 6 -0.04 0.00 0.01 0.00 -0.24 -0.19 -0.09 0.00 0.00 7 1 0.07 0.02 -0.01 0.00 -0.10 -0.26 -0.54 0.00 0.00 8 7 0.13 0.06 0.00 0.00 0.00 -0.07 -0.02 -0.01 0.00 9 1 -0.60 -0.29 0.11 0.01 -0.03 -0.09 0.05 0.01 -0.02 10 1 -0.60 -0.29 -0.11 -0.01 0.03 -0.09 0.05 0.01 0.02 11 1 0.07 0.02 0.01 0.00 0.10 -0.26 -0.54 0.00 0.00 12 1 0.15 -0.03 -0.01 0.00 0.14 0.32 -0.09 0.01 0.00 13 1 0.02 0.03 0.00 0.00 0.00 -0.31 -0.54 0.00 0.00 14 1 0.15 -0.03 0.01 0.00 -0.14 0.32 -0.09 0.01 0.00 10 11 12 A' A" A' Frequencies -- 763.9516 827.3086 835.5398 Red. masses -- 1.7122 1.2572 4.1522 Frc consts -- 0.5888 0.5070 1.7079 IR Inten -- 76.9376 0.1161 2.4666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.05 0.00 0.00 0.00 -0.14 0.21 2 6 0.11 0.01 0.00 0.00 0.00 0.00 -0.03 0.13 0.00 3 6 0.02 -0.01 -0.01 -0.05 0.00 0.00 0.00 -0.14 -0.21 4 6 0.07 -0.01 -0.01 -0.09 0.00 0.00 0.01 -0.07 -0.17 5 6 -0.19 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 6 6 0.07 -0.01 0.01 0.09 0.00 0.00 0.01 -0.07 0.17 7 1 -0.11 0.00 0.01 -0.60 0.00 0.00 -0.12 -0.03 0.15 8 7 0.05 0.02 0.00 0.00 0.00 0.01 -0.03 0.24 0.00 9 1 -0.07 0.00 0.03 0.04 -0.01 -0.02 0.14 0.34 -0.02 10 1 -0.07 0.00 -0.03 -0.04 0.01 -0.02 0.14 0.34 0.02 11 1 -0.11 0.00 -0.01 0.60 0.00 0.00 -0.12 -0.03 -0.15 12 1 -0.47 -0.02 0.00 0.36 -0.01 0.00 0.05 -0.39 -0.08 13 1 -0.68 0.01 0.00 0.00 0.00 0.01 0.19 0.13 0.00 14 1 -0.47 -0.02 0.00 -0.36 0.01 0.00 0.05 -0.39 0.08 13 14 15 A' A" A' Frequencies -- 878.3495 947.4954 975.1367 Red. masses -- 1.5081 1.3214 1.2193 Frc consts -- 0.6855 0.6990 0.6831 IR Inten -- 11.2273 0.0000 0.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.10 0.00 0.00 0.08 0.00 0.00 2 6 0.10 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 3 6 0.01 -0.01 -0.01 -0.10 0.00 0.00 0.08 0.00 0.00 4 6 -0.11 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 5 6 0.10 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 -0.11 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 0.00 7 1 0.55 0.00 0.01 0.35 0.01 0.00 0.26 0.01 -0.01 8 7 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.04 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.55 0.00 -0.01 -0.35 -0.01 0.00 0.26 0.01 0.01 12 1 -0.01 -0.03 -0.01 0.60 0.01 0.00 -0.54 0.00 0.00 13 1 -0.59 0.00 0.00 0.00 0.00 -0.01 0.50 0.00 0.00 14 1 -0.01 -0.03 0.01 -0.60 -0.01 0.00 -0.54 0.00 0.00 16 17 18 A' A' A" Frequencies -- 1011.9544 1057.4809 1079.5758 Red. masses -- 5.8953 2.1485 1.6006 Frc consts -- 3.5570 1.4156 1.0991 IR Inten -- 0.6749 1.9416 2.4626 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.10 0.00 -0.02 0.17 0.00 -0.04 0.06 2 6 0.00 0.34 0.00 0.00 -0.17 0.00 0.00 0.00 -0.08 3 6 0.00 -0.04 -0.10 0.00 -0.02 -0.17 0.00 0.04 0.06 4 6 0.00 -0.16 0.36 0.00 0.07 0.04 0.00 -0.07 0.08 5 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.09 6 6 0.00 -0.16 -0.36 0.00 0.07 -0.04 0.00 0.07 0.08 7 1 0.01 -0.04 -0.44 -0.01 0.38 -0.22 -0.02 0.24 0.00 8 7 -0.02 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.07 9 1 0.07 0.03 -0.02 0.00 -0.02 0.00 0.10 0.48 0.14 10 1 0.07 0.03 0.02 0.00 -0.02 0.00 -0.10 -0.48 0.14 11 1 0.01 -0.04 0.44 -0.01 0.38 0.22 0.02 -0.24 0.00 12 1 0.01 0.03 -0.12 0.01 0.31 -0.37 0.00 0.25 -0.05 13 1 -0.01 0.35 0.00 0.00 -0.19 0.00 0.00 0.00 -0.43 14 1 0.01 0.03 0.12 0.01 0.31 0.37 0.00 -0.25 -0.05 19 20 21 A" A" A' Frequencies -- 1150.5762 1189.9800 1211.7060 Red. masses -- 1.2514 1.0891 1.1281 Frc consts -- 0.9761 0.9087 0.9759 IR Inten -- 2.9043 1.8305 7.5440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 -0.04 -0.02 0.00 -0.04 -0.03 2 6 0.00 0.00 -0.04 0.00 0.00 0.06 0.00 -0.01 0.00 3 6 0.00 0.03 0.02 0.00 0.04 -0.02 0.00 -0.04 0.03 4 6 0.00 -0.07 -0.02 0.00 0.00 -0.01 0.00 0.05 0.02 5 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.07 -0.02 0.00 0.00 -0.01 0.00 0.05 -0.02 7 1 0.00 0.41 -0.21 0.00 0.17 -0.10 -0.01 0.44 -0.24 8 7 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.09 -0.43 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 10 1 0.09 0.43 -0.11 0.00 0.00 0.00 0.01 0.02 0.00 11 1 0.00 -0.41 -0.21 0.00 -0.17 -0.10 -0.01 0.44 0.24 12 1 0.00 0.08 -0.01 0.00 0.43 -0.24 0.00 -0.42 0.25 13 1 0.00 0.00 -0.37 0.00 0.00 0.65 0.00 -0.01 0.00 14 1 0.00 -0.08 -0.01 0.00 -0.43 -0.24 0.00 -0.42 -0.25 22 23 24 A' A" A" Frequencies -- 1317.0838 1368.7203 1377.8866 Red. masses -- 3.1434 5.0686 1.3256 Frc consts -- 3.2127 5.5946 1.4828 IR Inten -- 55.2755 7.6111 0.6151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.08 0.00 -0.19 -0.11 0.00 -0.06 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 -0.03 3 6 0.00 -0.07 -0.08 0.00 0.19 -0.11 0.00 0.06 -0.04 4 6 0.00 0.09 0.03 0.00 -0.23 -0.13 0.00 0.03 0.02 5 6 -0.01 0.34 0.00 0.00 0.00 0.23 0.00 0.00 0.11 6 6 0.00 0.09 -0.03 0.00 0.23 -0.13 0.00 -0.03 0.02 7 1 0.00 -0.33 0.22 0.00 -0.31 0.18 0.00 0.39 -0.22 8 7 0.01 -0.18 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 9 1 -0.04 -0.32 -0.04 0.07 0.26 0.07 0.04 0.21 0.05 10 1 -0.04 -0.32 0.04 -0.07 -0.26 0.07 -0.04 -0.21 0.05 11 1 0.00 -0.33 -0.22 0.00 0.31 0.18 0.00 -0.39 -0.22 12 1 0.00 -0.37 0.08 0.00 -0.01 0.00 0.00 -0.38 0.20 13 1 0.00 -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 0.31 14 1 0.00 -0.37 -0.08 0.00 0.01 0.00 0.00 0.38 0.20 25 26 27 A" A' A" Frequencies -- 1519.6979 1552.3063 1646.7945 Red. masses -- 2.3255 2.3664 5.6419 Frc consts -- 3.1643 3.3596 9.0148 IR Inten -- 1.7722 54.9156 4.6171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 -0.03 0.00 0.12 0.11 0.00 0.09 0.20 2 6 0.00 0.00 0.14 0.00 -0.11 0.00 0.00 0.00 -0.34 3 6 0.00 -0.14 -0.03 0.00 0.12 -0.11 0.00 -0.09 0.20 4 6 0.00 0.12 -0.03 0.00 0.06 0.09 0.00 -0.08 -0.19 5 6 0.00 0.00 0.16 0.00 -0.17 0.00 0.00 0.00 0.34 6 6 0.00 -0.12 -0.03 0.00 0.06 -0.09 0.00 0.08 -0.19 7 1 0.00 0.20 -0.24 0.00 -0.41 0.15 0.00 -0.26 -0.01 8 7 0.00 0.00 -0.05 -0.01 0.04 0.00 0.00 0.00 -0.05 9 1 0.04 0.21 0.04 0.02 0.10 0.02 0.05 0.24 0.06 10 1 -0.04 -0.21 0.04 0.02 0.10 -0.02 -0.05 -0.24 0.06 11 1 0.00 -0.20 -0.24 0.00 -0.41 -0.15 0.00 0.26 -0.01 12 1 0.00 0.22 -0.25 0.00 -0.43 0.20 0.00 0.26 0.02 13 1 0.00 0.00 -0.61 0.00 -0.13 0.00 0.00 0.00 0.42 14 1 0.00 -0.22 -0.25 0.00 -0.43 -0.20 0.00 -0.26 0.02 28 29 30 A' A' A' Frequencies -- 1668.4095 1695.4336 3170.1207 Red. masses -- 3.6044 1.2807 1.0857 Frc consts -- 5.9114 2.1690 6.4288 IR Inten -- 37.4330 107.6097 20.0640 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.05 0.00 -0.04 -0.01 0.00 -0.01 0.03 2 6 0.00 -0.10 0.00 0.00 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.21 -0.05 0.00 -0.04 0.01 0.00 -0.01 -0.03 4 6 0.00 -0.22 -0.06 0.00 0.05 0.01 0.00 -0.02 0.04 5 6 -0.01 0.16 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 6 6 0.00 -0.22 0.06 0.00 0.05 -0.01 0.00 -0.02 -0.04 7 1 0.00 0.23 -0.20 0.00 -0.03 0.04 0.00 0.28 0.50 8 7 -0.01 0.03 0.00 -0.02 0.10 0.00 0.00 0.00 0.00 9 1 0.11 -0.38 -0.25 0.23 -0.51 -0.41 0.00 0.00 0.00 10 1 0.11 -0.38 0.25 0.23 -0.51 0.41 0.00 0.00 0.00 11 1 0.00 0.23 0.20 0.00 -0.03 -0.04 0.00 0.28 -0.50 12 1 0.00 -0.19 0.17 0.00 0.04 -0.03 0.00 0.18 0.33 13 1 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.19 0.00 14 1 0.00 -0.19 -0.17 0.00 0.04 0.03 0.00 0.18 -0.33 31 32 33 A" A' A" Frequencies -- 3171.2845 3187.0741 3192.5534 Red. masses -- 1.0876 1.0897 1.0938 Frc consts -- 6.4446 6.5213 6.5683 IR Inten -- 5.3368 4.1858 47.7418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.02 0.03 0.00 -0.03 0.05 2 6 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 -0.02 -0.03 0.00 0.03 0.05 4 6 0.00 0.03 -0.05 0.00 0.02 -0.03 0.00 -0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 -0.05 0.00 0.02 0.03 0.00 0.01 0.02 7 1 0.00 0.32 0.56 0.00 -0.19 -0.33 0.00 -0.15 -0.25 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.32 0.56 0.00 -0.19 0.33 0.00 0.15 -0.25 12 1 0.00 -0.14 -0.25 0.00 0.22 0.39 0.00 -0.32 -0.56 13 1 0.00 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 0.01 14 1 0.00 0.14 -0.25 0.00 0.22 -0.39 0.00 0.32 -0.56 34 35 36 A' A' A" Frequencies -- 3210.4738 3546.1474 3644.2023 Red. masses -- 1.0971 1.0479 1.0979 Frc consts -- 6.6626 7.7642 8.5903 IR Inten -- 19.2516 9.7237 7.3191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.06 0.10 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.05 0.00 0.00 0.00 0.08 9 1 0.00 0.00 0.00 0.23 -0.30 0.59 -0.26 0.31 -0.58 10 1 0.00 0.00 0.00 0.23 -0.30 -0.59 0.26 -0.31 -0.58 11 1 0.00 0.06 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.19 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.19 0.34 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 93.05785 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 321.551382 697.809678 1017.633518 X 0.001574 0.000000 0.999999 Y 0.999999 0.000000 -0.001574 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26936 0.12412 0.08511 Rotational constants (GHZ): 5.61261 2.58629 1.77347 Zero-point vibrational energy 308191.5 (Joules/Mol) 73.65953 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.04 411.65 551.61 601.55 731.99 (Kelvin) 772.53 906.52 914.92 1013.72 1099.15 1190.31 1202.15 1263.75 1363.23 1403.00 1455.97 1521.48 1553.27 1655.42 1712.11 1743.37 1894.99 1969.28 1982.47 2186.50 2233.42 2369.37 2400.47 2439.35 4561.09 4562.77 4585.48 4593.37 4619.15 5102.11 5243.19 Zero-point correction= 0.117384 (Hartree/Particle) Thermal correction to Energy= 0.123169 Thermal correction to Enthalpy= 0.124114 Thermal correction to Gibbs Free Energy= 0.088232 Sum of electronic and zero-point Energies= -287.484377 Sum of electronic and thermal Energies= -287.478591 Sum of electronic and thermal Enthalpies= -287.477647 Sum of electronic and thermal Free Energies= -287.513528 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.290 23.089 75.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.504 Rotational 0.889 2.981 26.926 Vibrational 75.512 17.127 9.089 Vibration 1 0.649 1.804 1.922 Vibration 2 0.684 1.699 1.497 Vibration 3 0.753 1.506 1.026 Vibration 4 0.781 1.431 0.898 Vibration 5 0.864 1.231 0.637 Vibration 6 0.892 1.168 0.572 Q Log10(Q) Ln(Q) Total Bot 0.260657D-40 -40.583930 -93.447952 Total V=0 0.256341D+14 13.408818 30.874943 Vib (Bot) 0.431866D-53 -53.364651 -122.876649 Vib (Bot) 1 0.879318D+00 -0.055854 -0.128608 Vib (Bot) 2 0.669807D+00 -0.174051 -0.400766 Vib (Bot) 3 0.470479D+00 -0.327459 -0.754003 Vib (Bot) 4 0.420583D+00 -0.376148 -0.866113 Vib (Bot) 5 0.320527D+00 -0.494135 -1.137789 Vib (Bot) 6 0.295924D+00 -0.528819 -1.217652 Vib (V=0) 0.424714D+01 0.628097 1.446247 Vib (V=0) 1 0.151153D+01 0.179418 0.413125 Vib (V=0) 2 0.133585D+01 0.125757 0.289566 Vib (V=0) 3 0.118655D+01 0.074286 0.171050 Vib (V=0) 4 0.115337D+01 0.061968 0.142687 Vib (V=0) 5 0.109392D+01 0.038984 0.089765 Vib (V=0) 6 0.108101D+01 0.033829 0.077895 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.352846D+08 7.547585 17.378956 Rotational 0.171055D+06 5.233136 12.049740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066772 0.000005359 -0.000040557 2 6 0.000028296 -0.000026677 -0.000016446 3 6 0.000002189 0.000005359 0.000078094 4 6 -0.000002236 0.000014239 -0.000094723 5 6 -0.000119130 -0.000054782 0.000069240 6 6 0.000081198 0.000014239 0.000048830 7 1 -0.000010749 -0.000002493 -0.000001309 8 7 0.000099975 0.000097118 -0.000058106 9 1 -0.000010506 -0.000029747 0.000010695 10 1 -0.000014493 -0.000029747 0.000003835 11 1 -0.000004183 -0.000002493 0.000009988 12 1 -0.000006894 -0.000000149 -0.000027540 13 1 0.000002789 0.000009924 -0.000001621 14 1 0.000020517 -0.000000149 0.000019622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119130 RMS 0.000044020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087645 RMS 0.000019566 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 --- 0.00443 0.01593 0.01681 0.01730 0.01911 Eigenvalues --- 0.02138 0.02212 0.02485 0.02749 0.02753 Eigenvalues --- 0.02954 0.11000 0.11602 0.11887 0.12435 Eigenvalues --- 0.12916 0.13909 0.15169 0.18453 0.19300 Eigenvalues --- 0.19865 0.21553 0.31200 0.35444 0.35614 Eigenvalues --- 0.35891 0.35912 0.36257 0.38108 0.41843 Eigenvalues --- 0.45119 0.46220 0.46365 0.46951 0.47626 Eigenvalues --- 0.51626 Angle between quadratic step and forces= 54.60 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037357 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 4.95D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63900 0.00000 0.00000 0.00000 0.00000 2.63900 R2 2.63256 0.00001 0.00000 0.00005 0.00005 2.63261 R3 2.05470 -0.00003 0.00000 -0.00009 -0.00009 2.05461 R4 2.63900 0.00000 0.00000 0.00000 0.00000 2.63900 R5 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R6 2.63256 0.00001 0.00000 0.00005 0.00005 2.63261 R7 2.05470 -0.00003 0.00000 -0.00009 -0.00009 2.05461 R8 2.65568 -0.00005 0.00000 -0.00019 -0.00019 2.65550 R9 2.05631 0.00000 0.00000 0.00001 0.00001 2.05632 R10 2.65568 -0.00005 0.00000 -0.00019 -0.00019 2.65550 R11 2.64567 0.00009 0.00000 0.00058 0.00058 2.64624 R12 2.05631 0.00000 0.00000 0.00001 0.00001 2.05632 R13 1.91388 0.00001 0.00000 0.00012 0.00012 1.91400 R14 1.91388 0.00001 0.00000 0.00012 0.00012 1.91400 A1 2.10825 -0.00003 0.00000 -0.00016 -0.00016 2.10809 A2 2.09504 0.00001 0.00000 0.00001 0.00001 2.09506 A3 2.07989 0.00002 0.00000 0.00014 0.00014 2.08003 A4 2.07494 0.00001 0.00000 0.00014 0.00014 2.07509 A5 2.10412 -0.00001 0.00000 -0.00007 -0.00007 2.10405 A6 2.10412 -0.00001 0.00000 -0.00007 -0.00007 2.10405 A7 2.10825 -0.00003 0.00000 -0.00016 -0.00016 2.10809 A8 2.09504 0.00001 0.00000 0.00001 0.00001 2.09506 A9 2.07989 0.00002 0.00000 0.00014 0.00014 2.08003 A10 2.10257 0.00002 0.00000 0.00006 0.00006 2.10262 A11 2.09647 -0.00002 0.00000 -0.00013 -0.00013 2.09634 A12 2.08414 0.00000 0.00000 0.00007 0.00007 2.08421 A13 2.06979 0.00001 0.00000 0.00005 0.00005 2.06984 A14 2.10618 0.00000 0.00000 -0.00004 -0.00004 2.10614 A15 2.10618 0.00000 0.00000 -0.00004 -0.00004 2.10614 A16 2.10257 0.00002 0.00000 0.00006 0.00006 2.10262 A17 2.09647 -0.00002 0.00000 -0.00013 -0.00013 2.09634 A18 2.08414 0.00000 0.00000 0.00007 0.00007 2.08421 A19 2.00103 -0.00003 0.00000 -0.00096 -0.00096 2.00007 A20 2.00103 -0.00003 0.00000 -0.00096 -0.00096 2.00007 A21 1.93878 0.00001 0.00000 -0.00081 -0.00081 1.93797 D1 0.00085 0.00000 0.00000 0.00015 0.00015 0.00100 D2 -3.13960 0.00000 0.00000 -0.00024 -0.00024 -3.13985 D3 3.13966 0.00000 0.00000 0.00015 0.00015 3.13981 D4 -0.00079 0.00000 0.00000 -0.00025 -0.00025 -0.00104 D5 -0.00102 0.00000 0.00000 0.00005 0.00005 -0.00098 D6 -3.13696 0.00000 0.00000 -0.00007 -0.00007 -3.13702 D7 -3.13986 0.00000 0.00000 0.00005 0.00005 -3.13981 D8 0.00739 0.00000 0.00000 -0.00007 -0.00007 0.00733 D9 -0.00085 0.00000 0.00000 -0.00015 -0.00015 -0.00100 D10 -3.13966 0.00000 0.00000 -0.00015 -0.00015 -3.13981 D11 3.13960 0.00000 0.00000 0.00024 0.00024 3.13985 D12 0.00079 0.00000 0.00000 0.00025 0.00025 0.00104 D13 0.00102 0.00000 0.00000 -0.00005 -0.00005 0.00098 D14 3.13696 0.00000 0.00000 0.00007 0.00007 3.13702 D15 3.13986 0.00000 0.00000 -0.00005 -0.00005 3.13981 D16 -0.00739 0.00000 0.00000 0.00007 0.00007 -0.00733 D17 -0.00116 0.00000 0.00000 0.00025 0.00025 -0.00092 D18 3.09176 0.00000 0.00000 -0.00016 -0.00016 3.09160 D19 -3.13714 0.00000 0.00000 0.00013 0.00013 -3.13701 D20 -0.04421 0.00000 0.00000 -0.00027 -0.00027 -0.04449 D21 0.00116 0.00000 0.00000 -0.00025 -0.00025 0.00092 D22 3.13714 0.00000 0.00000 -0.00013 -0.00013 3.13701 D23 -3.09176 0.00000 0.00000 0.00016 0.00016 -3.09160 D24 0.04421 0.00000 0.00000 0.00027 0.00027 0.04449 D25 0.45902 0.00003 0.00000 0.00175 0.00174 0.46077 D26 2.73226 -0.00002 0.00000 -0.00134 -0.00134 2.73093 D27 -2.73226 0.00002 0.00000 0.00134 0.00134 -2.73093 D28 -0.45902 -0.00003 0.00000 -0.00175 -0.00174 -0.46077 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001304 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.651590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3965 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0873 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3965 -DE/DX = 0.0 ! ! R5 R(2,13) 1.086 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0873 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4053 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4053 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.4 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0882 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0128 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0128 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7939 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.0372 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.1687 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.8856 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.5572 -DE/DX = 0.0 ! ! A6 A(3,2,13) 120.5572 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.7939 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.0372 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.1687 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4682 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.1188 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4122 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.5901 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.6751 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.6751 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.1188 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.4122 -DE/DX = 0.0 ! ! A19 A(5,8,9) 114.6506 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.6506 -DE/DX = 0.0 ! ! A21 A(9,8,10) 111.084 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0485 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.8861 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.8892 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) -0.0454 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0587 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -179.7343 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -179.9008 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.4236 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0485 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.8892 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.8861 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0454 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0587 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.7343 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.9008 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.4236 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.0667 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 177.1446 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) -179.7446 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) -2.5333 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0667 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 179.7446 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) -177.1446 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 2.5333 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 26.3 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 156.5471 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -156.5471 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) -26.3 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C6H7N1\BESSELMAN\24-Jan-2018 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C6H7N aniline Cs\\0,1\C,-0.0579101418,0.0016206256,-0.0155554407\C ,-0.0674024624,0.011047073,1.3808792958\C,1.15065828,0.0016206256,2.06 38493574\C,2.3578558119,-0.0178879624,1.3688734723\C,2.3710335687,-0.0 272171131,-0.0363612475\C,1.1435022752,-0.0178879624,-0.7204849166\H,1 .1381363322,-0.0207112042,-1.8086224681\N,3.5809606746,0.0131770556,-0 .7395815605\H,4.3753059875,-0.3616879544,-0.235378306\H,3.5360495744,- 0.3616879544,-1.6793625941\H,3.3006824693,-0.0207112043,1.9121505824\H ,1.1650993847,0.0068885642,3.1510423066\H,-1.0062545106,0.0243984259,1 .9265483927\H,-0.9954239414,0.0068885642,-0.5662503923\\Version=EM64L- 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Clark Job cpu time: 0 days 0 hours 3 minutes 17.1 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 08:39:59 2018.