Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/226477/Gau-742.inp" -scrdir="/scratch/webmo-13362/226477/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 743. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Feb-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; --------------------------- C4H10ON(+1) N-protonated Cs --------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 8 B9 3 A8 4 D7 0 H 8 B10 3 A9 4 D8 0 H 3 B11 4 A10 5 D9 0 O 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.49288 B2 1.58725 B3 1.51033 B4 1.09153 B5 1.08998 B6 1.09098 B7 1.51033 B8 1.09153 B9 1.09098 B10 1.08998 B11 1.0253 B12 1.18497 B13 1.0911 B14 1.09755 B15 1.09755 A1 113.52694 A2 109.53524 A3 109.0857 A4 107.85924 A5 108.56945 A6 111.84007 A7 109.0857 A8 108.56945 A9 107.85924 A10 108.6538 A11 131.05306 A12 108.87177 A13 110.62413 A14 110.62413 D1 118.4965 D2 -60.61281 D3 59.19696 D4 179.23277 D5 177.75607 D6 -177.75607 D7 -57.60164 D8 62.43416 D9 57.82329 D10 180. D11 180. D12 -59.67902 D13 59.67902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 estimate D2E/DX2 ! ! R2 R(1,14) 1.0911 estimate D2E/DX2 ! ! R3 R(1,15) 1.0975 estimate D2E/DX2 ! ! R4 R(1,16) 1.0975 estimate D2E/DX2 ! ! R5 R(2,3) 1.5872 estimate D2E/DX2 ! ! R6 R(2,13) 1.185 estimate D2E/DX2 ! ! R7 R(3,4) 1.5103 estimate D2E/DX2 ! ! R8 R(3,8) 1.5103 estimate D2E/DX2 ! ! R9 R(3,12) 1.0253 estimate D2E/DX2 ! ! R10 R(4,5) 1.0915 estimate D2E/DX2 ! ! R11 R(4,6) 1.09 estimate D2E/DX2 ! ! R12 R(4,7) 1.091 estimate D2E/DX2 ! ! R13 R(8,9) 1.0915 estimate D2E/DX2 ! ! R14 R(8,10) 1.091 estimate D2E/DX2 ! ! R15 R(8,11) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,14) 108.8718 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.6241 estimate D2E/DX2 ! ! A3 A(2,1,16) 110.6241 estimate D2E/DX2 ! ! A4 A(14,1,15) 109.4606 estimate D2E/DX2 ! ! A5 A(14,1,16) 109.4606 estimate D2E/DX2 ! ! A6 A(15,1,16) 107.7803 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.5269 estimate D2E/DX2 ! ! A8 A(1,2,13) 131.0531 estimate D2E/DX2 ! ! A9 A(3,2,13) 115.42 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.5352 estimate D2E/DX2 ! ! A11 A(2,3,8) 109.5352 estimate D2E/DX2 ! ! A12 A(2,3,12) 108.5565 estimate D2E/DX2 ! ! A13 A(4,3,8) 111.8401 estimate D2E/DX2 ! ! A14 A(4,3,12) 108.6538 estimate D2E/DX2 ! ! A15 A(8,3,12) 108.6538 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.0857 estimate D2E/DX2 ! ! A17 A(3,4,6) 107.8592 estimate D2E/DX2 ! ! A18 A(3,4,7) 108.5695 estimate D2E/DX2 ! ! A19 A(5,4,6) 110.2965 estimate D2E/DX2 ! ! A20 A(5,4,7) 110.2353 estimate D2E/DX2 ! ! A21 A(6,4,7) 110.7294 estimate D2E/DX2 ! ! A22 A(3,8,9) 109.0857 estimate D2E/DX2 ! ! A23 A(3,8,10) 108.5695 estimate D2E/DX2 ! ! A24 A(3,8,11) 107.8592 estimate D2E/DX2 ! ! A25 A(9,8,10) 110.2353 estimate D2E/DX2 ! ! A26 A(9,8,11) 110.2965 estimate D2E/DX2 ! ! A27 A(10,8,11) 110.7294 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -59.679 estimate D2E/DX2 ! ! D4 D(15,1,2,13) 120.321 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 59.679 estimate D2E/DX2 ! ! D6 D(16,1,2,13) -120.321 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 118.4965 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -118.4965 estimate D2E/DX2 ! ! D9 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D10 D(13,2,3,4) -61.5035 estimate D2E/DX2 ! ! D11 D(13,2,3,8) 61.5035 estimate D2E/DX2 ! ! D12 D(13,2,3,12) -180.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -60.6128 estimate D2E/DX2 ! ! D14 D(2,3,4,6) 59.197 estimate D2E/DX2 ! ! D15 D(2,3,4,7) 179.2328 estimate D2E/DX2 ! ! D16 D(8,3,4,5) 177.7561 estimate D2E/DX2 ! ! D17 D(8,3,4,6) -62.4342 estimate D2E/DX2 ! ! D18 D(8,3,4,7) 57.6016 estimate D2E/DX2 ! ! D19 D(12,3,4,5) 57.8233 estimate D2E/DX2 ! ! D20 D(12,3,4,6) 177.6331 estimate D2E/DX2 ! ! D21 D(12,3,4,7) -62.3311 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 60.6128 estimate D2E/DX2 ! ! D23 D(2,3,8,10) -179.2328 estimate D2E/DX2 ! ! D24 D(2,3,8,11) -59.197 estimate D2E/DX2 ! ! D25 D(4,3,8,9) -177.7561 estimate D2E/DX2 ! ! D26 D(4,3,8,10) -57.6016 estimate D2E/DX2 ! ! D27 D(4,3,8,11) 62.4342 estimate D2E/DX2 ! ! D28 D(12,3,8,9) -57.8233 estimate D2E/DX2 ! ! D29 D(12,3,8,10) 62.3311 estimate D2E/DX2 ! ! D30 D(12,3,8,11) -177.6331 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 82 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 1.492882 3 7 0 1.455306 0.000000 2.126481 4 6 0 1.647272 1.250939 2.950733 5 1 0 1.538326 2.124126 2.304891 6 1 0 0.884243 1.258779 3.729052 7 1 0 2.645977 1.228198 3.389262 8 6 0 1.647272 -1.250939 2.950733 9 1 0 1.538326 -2.124126 2.304891 10 1 0 2.645977 -1.228198 3.389262 11 1 0 0.884243 -1.258779 3.729052 12 1 0 2.142475 0.000000 1.365534 13 8 0 -0.893589 0.000000 2.271121 14 1 0 -1.032444 0.000000 -0.352917 15 1 0 0.518579 0.886697 -0.386596 16 1 0 0.518579 -0.886697 -0.386596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492882 0.000000 3 N 2.576788 1.587250 0.000000 4 C 3.603495 2.530550 1.510328 0.000000 5 H 3.491544 2.745490 2.133221 1.091530 0.000000 6 H 4.033887 2.714197 2.116335 1.089979 1.790219 7 H 4.471774 3.479357 2.126214 1.090980 1.790374 8 C 3.603495 2.530550 1.510328 2.501878 3.438029 9 H 3.491544 2.745490 2.133221 3.438029 4.248251 10 H 4.471774 3.479357 2.126214 2.708476 3.693349 11 H 4.033887 2.714197 2.116335 2.736179 3.728285 12 H 2.540646 2.146256 1.025300 2.079166 2.399853 13 O 2.440592 1.184971 2.353343 2.912506 3.229127 14 H 1.091096 2.114927 3.512308 4.433940 4.264353 15 H 1.097548 2.141867 2.824755 3.541805 3.132924 16 H 1.097548 2.141867 2.824755 4.120825 4.165217 6 7 8 9 10 6 H 0.000000 7 H 1.794463 0.000000 8 C 2.736179 2.708476 0.000000 9 H 3.728285 3.693349 1.091530 0.000000 10 H 3.066630 2.456396 1.090980 1.790374 0.000000 11 H 2.517559 3.066630 1.089979 1.790219 1.794463 12 H 2.958697 2.420219 2.079166 2.399853 2.420219 13 O 2.621216 3.909890 2.912506 3.229127 3.909890 14 H 4.681953 5.389170 4.433940 4.264353 5.389170 15 H 4.148580 4.347361 4.120825 4.165217 4.822417 16 H 4.655678 4.822417 3.541805 3.132924 4.347361 11 12 13 14 15 11 H 0.000000 12 H 2.958697 0.000000 13 O 2.621216 3.168243 0.000000 14 H 4.681953 3.610150 2.627709 0.000000 15 H 4.655678 2.548181 3.137500 1.786908 0.000000 16 H 4.148580 2.548181 3.137500 1.786908 1.773393 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group CS[SG(C2H2NO),X(C2H8)] Deg. of freedom 24 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 -1.000270 1.841544 0.000000 2 6 0 0.117675 0.852152 0.000000 3 7 0 -0.372343 -0.657565 0.000000 4 6 0 0.117675 -1.347583 -1.250939 5 1 0 -0.293762 -0.837974 -2.124126 6 1 0 1.206208 -1.292012 -1.258779 7 1 0 -0.215814 -2.386095 -1.228198 8 6 0 0.117675 -1.347583 1.250939 9 1 0 -0.293762 -0.837974 2.124126 10 1 0 -0.215814 -2.386095 1.228198 11 1 0 1.206208 -1.292012 1.258779 12 1 0 -1.397592 -0.667842 0.000000 13 8 0 1.292676 1.005546 0.000000 14 1 0 -0.580310 2.848581 0.000000 15 1 0 -1.633455 1.709418 -0.886697 16 1 0 -1.633455 1.709418 0.886697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7864387 2.5555394 2.5129163 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.4655318688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 110 RedAO= T EigKep= 4.57D-03 NBF= 71 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 71 39 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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') 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28110394. 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) = -288.170962693 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0097 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.37154 -14.64726 -10.52512 -10.42193 -10.42192 Alpha occ. eigenvalues -- -10.38822 -1.28774 -1.18152 -0.95887 -0.92987 Alpha occ. eigenvalues -- -0.87587 -0.79917 -0.72929 -0.69420 -0.68555 Alpha occ. eigenvalues -- -0.64215 -0.63530 -0.62207 -0.60770 -0.59511 Alpha occ. eigenvalues -- -0.58935 -0.57902 -0.56674 -0.48806 Alpha virt. eigenvalues -- -0.22637 -0.14329 -0.09080 -0.06632 -0.06576 Alpha virt. eigenvalues -- -0.05087 -0.04480 -0.02626 -0.02547 -0.02268 Alpha virt. eigenvalues -- -0.00312 0.00209 0.01331 0.02814 0.08505 Alpha virt. eigenvalues -- 0.12583 0.28331 0.30422 0.33675 0.33712 Alpha virt. eigenvalues -- 0.35049 0.37072 0.38086 0.43524 0.49280 Alpha virt. eigenvalues -- 0.50024 0.53001 0.56517 0.58392 0.59200 Alpha virt. eigenvalues -- 0.64371 0.64946 0.65839 0.68437 0.69285 Alpha virt. eigenvalues -- 0.71020 0.72241 0.72270 0.74324 0.77510 Alpha virt. eigenvalues -- 0.77941 0.78009 0.85955 0.88927 0.92267 Alpha virt. eigenvalues -- 1.01426 1.10983 1.11868 1.15031 1.28783 Alpha virt. eigenvalues -- 1.29668 1.41315 1.43863 1.50621 1.54778 Alpha virt. eigenvalues -- 1.59827 1.61089 1.61475 1.70399 1.71499 Alpha virt. eigenvalues -- 1.75729 1.78900 1.84592 1.88804 1.92230 Alpha virt. eigenvalues -- 1.94468 1.98637 2.02303 2.03047 2.09173 Alpha virt. eigenvalues -- 2.17286 2.19021 2.24080 2.25078 2.39739 Alpha virt. eigenvalues -- 2.40108 2.49310 2.50897 2.75646 2.81428 Alpha virt. eigenvalues -- 3.72027 3.88672 3.98915 4.03883 4.16766 Alpha virt. eigenvalues -- 4.24614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263777 0.359930 -0.097841 0.001557 0.000421 0.000528 2 C 0.359930 4.498892 0.096060 -0.019186 -0.000362 -0.002762 3 N -0.097841 0.096060 7.088238 0.211345 -0.028961 -0.032723 4 C 0.001557 -0.019186 0.211345 5.091967 0.377390 0.379466 5 H 0.000421 -0.000362 -0.028961 0.377390 0.463609 -0.019663 6 H 0.000528 -0.002762 -0.032723 0.379466 -0.019663 0.430641 7 H -0.000141 0.002610 -0.028350 0.379631 -0.022351 -0.020490 8 C 0.001557 -0.019186 0.211345 -0.041077 0.003486 -0.001795 9 H 0.000421 -0.000362 -0.028961 0.003486 -0.000154 0.000016 10 H -0.000141 0.002610 -0.028350 -0.002191 0.000009 -0.000495 11 H 0.000528 -0.002762 -0.032723 -0.001795 0.000016 0.003881 12 H 0.006937 -0.017610 0.290240 -0.023807 -0.001906 0.003596 13 O -0.057488 0.600854 -0.089060 -0.000551 -0.000204 0.006982 14 H 0.366345 -0.022616 0.003836 -0.000114 -0.000030 -0.000001 15 H 0.355522 -0.022663 0.001681 -0.000438 0.000661 -0.000045 16 H 0.355522 -0.022663 0.001681 0.000233 -0.000024 -0.000014 7 8 9 10 11 12 1 C -0.000141 0.001557 0.000421 -0.000141 0.000528 0.006937 2 C 0.002610 -0.019186 -0.000362 0.002610 -0.002762 -0.017610 3 N -0.028350 0.211345 -0.028961 -0.028350 -0.032723 0.290240 4 C 0.379631 -0.041077 0.003486 -0.002191 -0.001795 -0.023807 5 H -0.022351 0.003486 -0.000154 0.000009 0.000016 -0.001906 6 H -0.020490 -0.001795 0.000016 -0.000495 0.003881 0.003596 7 H 0.457390 -0.002191 0.000009 0.003385 -0.000495 -0.002485 8 C -0.002191 5.091967 0.377390 0.379631 0.379466 -0.023807 9 H 0.000009 0.377390 0.463609 -0.022351 -0.019663 -0.001906 10 H 0.003385 0.379631 -0.022351 0.457390 -0.020490 -0.002485 11 H -0.000495 0.379466 -0.019663 -0.020490 0.430641 0.003596 12 H -0.002485 -0.023807 -0.001906 -0.002485 0.003596 0.363137 13 O 0.000096 -0.000551 -0.000204 0.000096 0.006982 0.002677 14 H 0.000002 -0.000114 -0.000030 0.000002 -0.000001 -0.000128 15 H -0.000025 0.000233 -0.000024 0.000002 -0.000014 0.000374 16 H 0.000002 -0.000438 0.000661 -0.000025 -0.000045 0.000374 13 14 15 16 1 C -0.057488 0.366345 0.355522 0.355522 2 C 0.600854 -0.022616 -0.022663 -0.022663 3 N -0.089060 0.003836 0.001681 0.001681 4 C -0.000551 -0.000114 -0.000438 0.000233 5 H -0.000204 -0.000030 0.000661 -0.000024 6 H 0.006982 -0.000001 -0.000045 -0.000014 7 H 0.000096 0.000002 -0.000025 0.000002 8 C -0.000551 -0.000114 0.000233 -0.000438 9 H -0.000204 -0.000030 -0.000024 0.000661 10 H 0.000096 0.000002 0.000002 -0.000025 11 H 0.006982 -0.000001 -0.000014 -0.000045 12 H 0.002677 -0.000128 0.000374 0.000374 13 O 7.841092 0.000586 0.000804 0.000804 14 H 0.000586 0.419797 -0.015319 -0.015319 15 H 0.000804 -0.015319 0.475005 -0.023473 16 H 0.000804 -0.015319 -0.023473 0.475005 Mulliken charges: 1 1 C -0.557432 2 C 0.569218 3 N -0.537458 4 C -0.355916 5 H 0.228063 6 H 0.252876 7 H 0.233403 8 C -0.355916 9 H 0.228063 10 H 0.233403 11 H 0.252876 12 H 0.403199 13 O -0.312915 14 H 0.263102 15 H 0.227716 16 H 0.227716 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161103 2 C 0.569218 3 N -0.134259 4 C 0.358427 8 C 0.358427 13 O -0.312915 Electronic spatial extent (au): = 617.3832 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5033 Y= -2.1138 Z= 0.0000 Tot= 4.0916 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6600 YY= -23.7464 ZZ= -29.0173 XY= -3.5431 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1854 YY= 4.7281 ZZ= -0.5427 XY= -3.5431 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2998 YYY= 0.5874 ZZZ= 0.0000 XYY= -5.9634 XXY= -1.9875 XXZ= 0.0000 XZZ= -0.1846 YZZ= -5.5840 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -149.7383 YYYY= -352.1859 ZZZZ= -168.3370 XXXY= 15.2998 XXXZ= 0.0000 YYYX= 16.2206 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.2327 XXZZ= -53.2532 YYZZ= -91.0463 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 4.3298 N-N= 2.584655318688D+02 E-N=-1.176566196381D+03 KE= 2.853905193313D+02 Symmetry A' KE= 2.375774709093D+02 Symmetry A" KE= 4.781304842194D+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 0.000030256 0.000000000 -0.000078367 2 6 0.000098114 0.000000000 -0.000050714 3 7 -0.000608175 0.000000000 0.001033178 4 6 0.000212859 -0.000170423 -0.000489142 5 1 0.000009350 -0.000024679 -0.000044473 6 1 -0.000002031 -0.000017427 -0.000054369 7 1 -0.000020382 -0.000039234 -0.000000221 8 6 0.000212859 0.000170423 -0.000489142 9 1 0.000009350 0.000024679 -0.000044473 10 1 -0.000020382 0.000039234 -0.000000221 11 1 -0.000002031 0.000017427 -0.000054369 12 1 0.000176285 0.000000000 0.000187430 13 8 -0.000036124 0.000000000 -0.000006420 14 1 0.000001483 0.000000000 -0.000006241 15 1 -0.000030716 -0.000025192 0.000048772 16 1 -0.000030716 0.000025192 0.000048772 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033178 RMS 0.000212873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503153 RMS 0.000120544 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00232 0.00232 0.00601 0.00860 Eigenvalues --- 0.03937 0.04589 0.05672 0.05846 0.05846 Eigenvalues --- 0.05945 0.05945 0.07417 0.07538 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16667 0.17571 Eigenvalues --- 0.24712 0.25000 0.25000 0.31318 0.31318 Eigenvalues --- 0.33136 0.33955 0.33955 0.34636 0.34636 Eigenvalues --- 0.34686 0.34700 0.34700 0.34815 0.34815 Eigenvalues --- 0.43503 1.12752 RFO step: Lambda=-1.15281388D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00428668 RMS(Int)= 0.00001373 Iteration 2 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 ClnCor: largest displacement from symmetrization is 1.62D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82114 -0.00001 0.00000 -0.00003 -0.00003 2.82111 R2 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R3 2.07407 -0.00005 0.00000 -0.00015 -0.00015 2.07392 R4 2.07407 -0.00005 0.00000 -0.00015 -0.00015 2.07392 R5 2.99947 -0.00002 0.00000 -0.00007 -0.00007 2.99939 R6 2.23927 0.00002 0.00000 0.00002 0.00002 2.23929 R7 2.85411 -0.00050 0.00000 -0.00161 -0.00161 2.85250 R8 2.85411 -0.00050 0.00000 -0.00161 -0.00161 2.85250 R9 1.93754 -0.00002 0.00000 -0.00005 -0.00005 1.93749 R10 2.06269 0.00001 0.00000 0.00002 0.00002 2.06271 R11 2.05976 -0.00004 0.00000 -0.00010 -0.00010 2.05966 R12 2.06165 -0.00002 0.00000 -0.00005 -0.00005 2.06160 R13 2.06269 0.00001 0.00000 0.00002 0.00002 2.06271 R14 2.06165 -0.00002 0.00000 -0.00005 -0.00005 2.06160 R15 2.05976 -0.00004 0.00000 -0.00010 -0.00010 2.05966 A1 1.90017 0.00003 0.00000 0.00018 0.00018 1.90035 A2 1.93076 -0.00004 0.00000 -0.00027 -0.00027 1.93049 A3 1.93076 -0.00004 0.00000 -0.00027 -0.00027 1.93049 A4 1.91045 0.00001 0.00000 0.00006 0.00006 1.91051 A5 1.91045 0.00001 0.00000 0.00006 0.00006 1.91051 A6 1.88112 0.00004 0.00000 0.00024 0.00024 1.88136 A7 1.98142 -0.00003 0.00000 -0.00014 -0.00014 1.98128 A8 2.28731 -0.00002 0.00000 -0.00007 -0.00007 2.28724 A9 2.01446 0.00005 0.00000 0.00020 0.00020 2.01466 A10 1.91175 -0.00005 0.00000 0.00158 0.00157 1.91333 A11 1.91175 -0.00005 0.00000 0.00158 0.00157 1.91333 A12 1.89467 0.00012 0.00000 0.00028 0.00028 1.89495 A13 1.95198 0.00038 0.00000 0.00318 0.00317 1.95515 A14 1.89637 -0.00020 0.00000 -0.00339 -0.00338 1.89298 A15 1.89637 -0.00020 0.00000 -0.00339 -0.00338 1.89298 A16 1.90390 -0.00006 0.00000 -0.00038 -0.00038 1.90353 A17 1.88250 -0.00004 0.00000 -0.00025 -0.00025 1.88225 A18 1.89489 -0.00002 0.00000 -0.00013 -0.00013 1.89476 A19 1.92504 0.00004 0.00000 0.00020 0.00020 1.92523 A20 1.92397 0.00004 0.00000 0.00029 0.00029 1.92426 A21 1.93259 0.00003 0.00000 0.00024 0.00024 1.93283 A22 1.90390 -0.00006 0.00000 -0.00038 -0.00038 1.90353 A23 1.89489 -0.00002 0.00000 -0.00013 -0.00013 1.89476 A24 1.88250 -0.00004 0.00000 -0.00025 -0.00025 1.88225 A25 1.92397 0.00004 0.00000 0.00029 0.00029 1.92426 A26 1.92504 0.00004 0.00000 0.00020 0.00020 1.92523 A27 1.93259 0.00003 0.00000 0.00024 0.00024 1.93283 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04160 0.00000 0.00000 0.00002 0.00002 -1.04157 D4 2.10000 0.00000 0.00000 0.00002 0.00002 2.10002 D5 1.04160 0.00000 0.00000 -0.00002 -0.00002 1.04157 D6 -2.10000 0.00000 0.00000 -0.00002 -0.00002 -2.10002 D7 2.06815 -0.00020 0.00000 -0.00301 -0.00302 2.06514 D8 -2.06815 0.00020 0.00000 0.00301 0.00302 -2.06514 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.07344 -0.00020 0.00000 -0.00301 -0.00302 -1.07645 D11 1.07344 0.00020 0.00000 0.00301 0.00302 1.07645 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.05789 0.00004 0.00000 -0.00474 -0.00474 -1.06263 D14 1.03318 0.00003 0.00000 -0.00486 -0.00486 1.02832 D15 3.12820 0.00004 0.00000 -0.00479 -0.00479 3.12341 D16 3.10243 -0.00011 0.00000 -0.00994 -0.00994 3.09248 D17 -1.08968 -0.00012 0.00000 -0.01006 -0.01007 -1.09975 D18 1.00534 -0.00012 0.00000 -0.01000 -0.01000 0.99534 D19 1.00921 0.00004 0.00000 -0.00548 -0.00548 1.00373 D20 3.10028 0.00003 0.00000 -0.00560 -0.00560 3.09468 D21 -1.08788 0.00003 0.00000 -0.00553 -0.00553 -1.09341 D22 1.05789 -0.00004 0.00000 0.00474 0.00474 1.06263 D23 -3.12820 -0.00004 0.00000 0.00479 0.00479 -3.12341 D24 -1.03318 -0.00003 0.00000 0.00486 0.00486 -1.02832 D25 -3.10243 0.00011 0.00000 0.00994 0.00994 -3.09248 D26 -1.00534 0.00012 0.00000 0.01000 0.01000 -0.99534 D27 1.08968 0.00012 0.00000 0.01006 0.01007 1.09975 D28 -1.00921 -0.00004 0.00000 0.00548 0.00548 -1.00373 D29 1.08788 -0.00003 0.00000 0.00553 0.00553 1.09341 D30 -3.10028 -0.00003 0.00000 0.00560 0.00560 -3.09468 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.014364 0.001800 NO RMS Displacement 0.004288 0.001200 NO Predicted change in Energy=-5.784760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000776 0.000000 0.001395 2 6 0 -0.001877 0.000000 1.494264 3 7 0 1.453013 0.000000 2.128720 4 6 0 1.648088 1.251574 2.949714 5 1 0 1.545927 2.123229 2.300687 6 1 0 0.882047 1.265299 3.724908 7 1 0 2.644984 1.224879 3.392050 8 6 0 1.648088 -1.251574 2.949714 9 1 0 1.545928 -2.123229 2.300687 10 1 0 2.644984 -1.224879 3.392050 11 1 0 0.882047 -1.265299 3.724908 12 1 0 2.140834 0.000000 1.368399 13 8 0 -0.896100 0.000000 2.271789 14 1 0 -1.032894 0.000000 -0.352471 15 1 0 0.518125 0.886710 -0.384515 16 1 0 0.518125 -0.886710 -0.384515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492869 0.000000 3 N 2.576628 1.587211 0.000000 4 C 3.602468 2.531237 1.509478 0.000000 5 H 3.491008 2.748476 2.132207 1.091538 0.000000 6 H 4.030497 2.712577 2.115372 1.089924 1.790304 7 H 4.471792 3.479626 2.125354 1.090952 1.790540 8 C 3.602468 2.531237 1.509478 2.503149 3.438164 9 H 3.491008 2.748476 2.132207 3.438164 4.246458 10 H 4.471792 3.479626 2.125354 2.705972 3.689014 11 H 4.030497 2.712577 2.115372 2.742698 3.735139 12 H 2.540708 2.146405 1.025274 2.076004 2.393988 13 O 2.440552 1.184981 2.353465 2.915289 3.236114 14 H 1.091095 2.115047 3.512270 4.433794 4.265872 15 H 1.097469 2.141603 2.824291 3.539354 3.129803 16 H 1.097469 2.141603 2.824291 4.119000 4.162502 6 7 8 9 10 6 H 0.000000 7 H 1.794541 0.000000 8 C 2.742698 2.705972 0.000000 9 H 3.735139 3.689014 1.091538 0.000000 10 H 3.069158 2.449758 1.090952 1.790540 0.000000 11 H 2.530597 3.069158 1.089924 1.790304 1.794541 12 H 2.956123 2.418607 2.076004 2.393988 2.418607 13 O 2.621896 3.910830 2.915289 3.236114 3.910830 14 H 4.678995 5.389671 4.433794 4.265872 5.389671 15 H 4.142840 4.347451 4.119000 4.162502 4.821284 16 H 4.653056 4.821284 3.539354 3.129803 4.347451 11 12 13 14 15 11 H 0.000000 12 H 2.956123 0.000000 13 O 2.621896 3.168451 0.000000 14 H 4.678995 3.610255 2.627823 0.000000 15 H 4.653056 2.547969 3.137234 1.786879 0.000000 16 H 4.142840 2.547969 3.137234 1.786879 1.773420 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group CS[SG(C2H2NO),X(C2H8)] Deg. of freedom 24 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 -0.335827 2.067691 0.000000 2 6 0 0.393816 0.765279 0.000000 3 7 0 -0.566302 -0.498608 0.000000 4 6 0 -0.335827 -1.310376 -1.251574 5 1 0 -0.563458 -0.694051 -2.123229 6 1 0 0.711140 -1.613040 -1.265299 7 1 0 -0.989993 -2.183033 -1.224879 8 6 0 -0.335827 -1.310376 1.251574 9 1 0 -0.563458 -0.694051 2.123229 10 1 0 -0.989993 -2.183033 1.224879 11 1 0 0.711140 -1.613040 1.265299 12 1 0 -1.537741 -0.170745 0.000000 13 8 0 1.553796 0.523146 0.000000 14 1 0 0.392263 2.880325 0.000000 15 1 0 -0.977080 2.151227 -0.886710 16 1 0 -0.977080 2.151227 0.886710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7835205 2.5554095 2.5124138 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.4653617397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 110 RedAO= T EigKep= 4.58D-03 NBF= 71 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 71 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/226477/Gau-743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985867 0.000000 0.000000 0.167532 Ang= 19.29 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28110394. 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) = -288.170961857 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0097 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 -0.000005230 0.000000000 0.000002960 2 6 0.000029606 0.000000000 0.000016294 3 7 0.000225547 0.000000000 0.000182264 4 6 -0.000106416 -0.000195609 -0.000132286 5 1 -0.000021780 -0.000018211 -0.000010321 6 1 -0.000000199 0.000029834 0.000071917 7 1 -0.000004048 0.000104824 0.000026695 8 6 -0.000106416 0.000195609 -0.000132286 9 1 -0.000021780 0.000018211 -0.000010321 10 1 -0.000004048 -0.000104824 0.000026695 11 1 -0.000000199 -0.000029834 0.000071917 12 1 -0.000004138 0.000000000 -0.000069628 13 8 0.000010825 0.000000000 -0.000006247 14 1 -0.000000827 0.000000000 0.000008241 15 1 0.000004552 0.000005804 -0.000022948 16 1 0.000004552 -0.000005804 -0.000022948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225547 RMS 0.000074033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152567 RMS 0.000053677 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 8.36D-07 DEPred=-5.78D-06 R=-1.45D-01 Trust test=-1.45D-01 RLast= 3.17D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00230 0.00232 0.00300 0.00601 0.00860 Eigenvalues --- 0.03909 0.04949 0.05678 0.05849 0.05850 Eigenvalues --- 0.05947 0.06008 0.07426 0.07538 0.15322 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16292 0.16731 0.17068 Eigenvalues --- 0.24708 0.24990 0.25141 0.29454 0.31318 Eigenvalues --- 0.33146 0.33955 0.33968 0.34636 0.34637 Eigenvalues --- 0.34686 0.34700 0.34701 0.34815 0.34912 Eigenvalues --- 0.43539 1.12756 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.80462048D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79684 0.20316 Iteration 1 RMS(Cart)= 0.00266962 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82111 0.00003 0.00001 0.00005 0.00006 2.82117 R2 2.06187 0.00000 0.00000 0.00000 0.00000 2.06187 R3 2.07392 0.00001 0.00003 -0.00003 0.00000 2.07392 R4 2.07392 0.00001 0.00003 -0.00003 0.00000 2.07392 R5 2.99939 -0.00002 0.00001 -0.00009 -0.00007 2.99932 R6 2.23929 -0.00001 0.00000 0.00000 0.00000 2.23929 R7 2.85250 -0.00011 0.00033 -0.00088 -0.00056 2.85194 R8 2.85250 -0.00011 0.00033 -0.00088 -0.00056 2.85194 R9 1.93749 0.00005 0.00001 0.00007 0.00008 1.93757 R10 2.06271 -0.00001 0.00000 -0.00001 -0.00001 2.06270 R11 2.05966 0.00005 0.00002 0.00007 0.00009 2.05975 R12 2.06160 0.00001 0.00001 -0.00001 0.00000 2.06160 R13 2.06271 -0.00001 0.00000 -0.00001 -0.00001 2.06270 R14 2.06160 0.00001 0.00001 -0.00001 0.00000 2.06160 R15 2.05966 0.00005 0.00002 0.00007 0.00009 2.05975 A1 1.90035 -0.00003 -0.00004 -0.00012 -0.00016 1.90020 A2 1.93049 0.00003 0.00005 0.00006 0.00011 1.93060 A3 1.93049 0.00003 0.00005 0.00006 0.00011 1.93060 A4 1.91051 0.00000 -0.00001 -0.00003 -0.00004 1.91047 A5 1.91051 0.00000 -0.00001 -0.00003 -0.00004 1.91047 A6 1.88136 -0.00002 -0.00005 0.00007 0.00002 1.88138 A7 1.98128 0.00008 0.00003 0.00020 0.00023 1.98151 A8 2.28724 -0.00003 0.00001 -0.00013 -0.00012 2.28712 A9 2.01466 -0.00005 -0.00004 -0.00007 -0.00011 2.01455 A10 1.91333 -0.00009 -0.00032 -0.00017 -0.00048 1.91284 A11 1.91333 -0.00009 -0.00032 -0.00017 -0.00048 1.91284 A12 1.89495 0.00002 -0.00006 -0.00023 -0.00029 1.89466 A13 1.95515 0.00014 -0.00064 0.00183 0.00119 1.95634 A14 1.89298 0.00000 0.00069 -0.00067 0.00002 1.89300 A15 1.89298 0.00000 0.00069 -0.00067 0.00002 1.89300 A16 1.90353 -0.00008 0.00008 -0.00059 -0.00052 1.90301 A17 1.88225 0.00006 0.00005 0.00025 0.00030 1.88255 A18 1.89476 0.00015 0.00003 0.00076 0.00079 1.89555 A19 1.92523 -0.00001 -0.00004 -0.00009 -0.00013 1.92510 A20 1.92426 -0.00005 -0.00006 -0.00016 -0.00022 1.92404 A21 1.93283 -0.00008 -0.00005 -0.00015 -0.00020 1.93263 A22 1.90353 -0.00008 0.00008 -0.00059 -0.00052 1.90301 A23 1.89476 0.00015 0.00003 0.00076 0.00079 1.89555 A24 1.88225 0.00006 0.00005 0.00025 0.00030 1.88255 A25 1.92426 -0.00005 -0.00006 -0.00016 -0.00022 1.92404 A26 1.92523 -0.00001 -0.00004 -0.00009 -0.00013 1.92510 A27 1.93283 -0.00008 -0.00005 -0.00015 -0.00020 1.93263 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04157 -0.00001 0.00000 -0.00008 -0.00008 -1.04165 D4 2.10002 -0.00001 0.00000 -0.00008 -0.00008 2.09994 D5 1.04157 0.00001 0.00000 0.00008 0.00008 1.04165 D6 -2.10002 0.00001 0.00000 0.00008 0.00008 -2.09994 D7 2.06514 -0.00003 0.00061 -0.00104 -0.00042 2.06471 D8 -2.06514 0.00003 -0.00061 0.00104 0.00042 -2.06471 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.07645 -0.00003 0.00061 -0.00104 -0.00042 -1.07688 D11 1.07645 0.00003 -0.00061 0.00104 0.00042 1.07688 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D13 -1.06263 0.00000 0.00096 0.00399 0.00495 -1.05768 D14 1.02832 -0.00002 0.00099 0.00369 0.00467 1.03300 D15 3.12341 0.00001 0.00097 0.00408 0.00506 3.12847 D16 3.09248 0.00008 0.00202 0.00309 0.00511 3.09759 D17 -1.09975 0.00006 0.00204 0.00278 0.00483 -1.09492 D18 0.99534 0.00009 0.00203 0.00318 0.00521 1.00055 D19 1.00373 -0.00002 0.00111 0.00323 0.00434 1.00807 D20 3.09468 -0.00004 0.00114 0.00292 0.00406 3.09875 D21 -1.09341 -0.00001 0.00112 0.00332 0.00444 -1.08897 D22 1.06263 0.00000 -0.00096 -0.00399 -0.00495 1.05768 D23 -3.12341 -0.00001 -0.00097 -0.00408 -0.00506 -3.12847 D24 -1.02832 0.00002 -0.00099 -0.00369 -0.00467 -1.03300 D25 -3.09248 -0.00008 -0.00202 -0.00309 -0.00511 -3.09759 D26 -0.99534 -0.00009 -0.00203 -0.00318 -0.00521 -1.00055 D27 1.09975 -0.00006 -0.00204 -0.00278 -0.00483 1.09492 D28 -1.00373 0.00002 -0.00111 -0.00323 -0.00434 -1.00807 D29 1.09341 0.00001 -0.00112 -0.00332 -0.00444 1.08897 D30 -3.09468 0.00004 -0.00114 -0.00292 -0.00406 -3.09875 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.010248 0.001800 NO RMS Displacement 0.002670 0.001200 NO Predicted change in Energy=-1.300146D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000412 0.000000 0.001322 2 6 0 -0.001164 0.000000 1.494221 3 7 0 1.453340 0.000000 2.129462 4 6 0 1.647461 1.251833 2.949748 5 1 0 1.540504 2.122890 2.300702 6 1 0 0.883870 1.263690 3.727457 7 1 0 2.645791 1.228820 3.389054 8 6 0 1.647461 -1.251833 2.949748 9 1 0 1.540504 -2.122890 2.300702 10 1 0 2.645791 -1.228820 3.389054 11 1 0 0.883870 -1.263690 3.727457 12 1 0 2.141391 0.000000 1.369290 13 8 0 -0.895726 0.000000 2.271354 14 1 0 -1.031649 0.000000 -0.352710 15 1 0 0.519343 0.886717 -0.384536 16 1 0 0.519343 -0.886717 -0.384536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492900 0.000000 3 N 2.576816 1.587172 0.000000 4 C 3.601815 2.530535 1.509184 0.000000 5 H 3.487935 2.744780 2.131568 1.091532 0.000000 6 H 4.032554 2.714321 2.115371 1.089974 1.790258 7 H 4.470431 3.479477 2.125678 1.090954 1.790399 8 C 3.601815 2.530535 1.509184 2.503665 3.438234 9 H 3.487935 2.744780 2.131568 3.438234 4.245780 10 H 4.470431 3.479477 2.125678 2.709850 3.693255 11 H 4.032554 2.714321 2.115371 2.741488 3.733058 12 H 2.540694 2.146195 1.025318 2.075789 2.394840 13 O 2.440515 1.184979 2.353347 2.914636 3.231523 14 H 1.091096 2.114959 3.512314 4.432939 4.261834 15 H 1.097471 2.141711 2.824678 3.538843 3.127523 16 H 1.097471 2.141711 2.824678 4.118676 4.160650 6 7 8 9 10 6 H 0.000000 7 H 1.794463 0.000000 8 C 2.741488 2.709850 0.000000 9 H 3.733058 3.693255 1.091532 0.000000 10 H 3.071073 2.457640 1.090954 1.790399 0.000000 11 H 2.527380 3.071073 1.089974 1.790258 1.794463 12 H 2.956218 2.417409 2.075789 2.394840 2.417409 13 O 2.623758 3.911724 2.914636 3.231523 3.911724 14 H 4.681227 5.388354 4.432939 4.261834 5.388354 15 H 4.145296 4.344973 4.118676 4.160650 4.820504 16 H 4.654634 4.820504 3.538843 3.127523 4.344973 11 12 13 14 15 11 H 0.000000 12 H 2.956218 0.000000 13 O 2.623758 3.168249 0.000000 14 H 4.681227 3.610189 2.627582 0.000000 15 H 4.654634 2.548178 3.137267 1.786857 0.000000 16 H 4.145296 2.548178 3.137267 1.786857 1.773433 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group CS[SG(C2H2NO),X(C2H8)] Deg. of freedom 24 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 -0.335770 2.067437 0.000000 2 6 0 0.393672 0.764876 0.000000 3 7 0 -0.566341 -0.499043 0.000000 4 6 0 -0.335770 -1.309838 -1.251833 5 1 0 -0.558926 -0.691047 -2.122890 6 1 0 0.710137 -1.616400 -1.263690 7 1 0 -0.993088 -2.180231 -1.228820 8 6 0 -0.335770 -1.309838 1.251833 9 1 0 -0.558926 -0.691047 2.122890 10 1 0 -0.993088 -2.180231 1.228820 11 1 0 0.710137 -1.616400 1.263690 12 1 0 -1.537748 -0.170950 0.000000 13 8 0 1.553638 0.522688 0.000000 14 1 0 0.392583 2.879835 0.000000 15 1 0 -0.976984 2.151223 -0.886717 16 1 0 -0.976984 2.151223 0.886717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7827046 2.5564419 2.5130387 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.4820298670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 110 RedAO= T EigKep= 4.58D-03 NBF= 71 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 71 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/226477/Gau-743.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000128 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28110394. 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) = -288.170963332 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0097 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 -0.000001752 0.000000000 0.000006026 2 6 -0.000008688 0.000000000 0.000026194 3 7 0.000192214 0.000000000 -0.000000781 4 6 -0.000095379 -0.000094333 -0.000032242 5 1 -0.000002690 0.000017431 0.000014686 6 1 0.000001260 0.000026437 0.000020861 7 1 0.000010959 0.000030978 0.000018033 8 6 -0.000095379 0.000094333 -0.000032242 9 1 -0.000002690 -0.000017431 0.000014686 10 1 0.000010959 -0.000030978 0.000018033 11 1 0.000001260 -0.000026437 0.000020861 12 1 -0.000016221 0.000000000 -0.000043893 13 8 -0.000009660 0.000000000 -0.000002611 14 1 -0.000000477 0.000000000 0.000004589 15 1 0.000008142 0.000004171 -0.000016100 16 1 0.000008142 -0.000004171 -0.000016100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192214 RMS 0.000042069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037353 RMS 0.000020041 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.48D-06 DEPred=-1.30D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 2.5227D-01 6.0966D-02 Trust test= 1.14D+00 RLast= 2.03D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00230 0.00232 0.00285 0.00601 0.00860 Eigenvalues --- 0.04248 0.04617 0.05686 0.05847 0.05848 Eigenvalues --- 0.05930 0.05944 0.07408 0.07539 0.13936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16649 0.16742 0.16823 Eigenvalues --- 0.24757 0.24882 0.25038 0.29166 0.31318 Eigenvalues --- 0.33135 0.33955 0.33963 0.34636 0.34644 Eigenvalues --- 0.34686 0.34700 0.34736 0.34815 0.34864 Eigenvalues --- 0.43488 1.12765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-9.80240523D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10573 -0.21603 0.11030 Iteration 1 RMS(Cart)= 0.00049844 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82117 0.00001 0.00001 0.00003 0.00004 2.82121 R2 2.06187 0.00000 0.00000 0.00001 0.00001 2.06188 R3 2.07392 0.00001 0.00002 0.00001 0.00003 2.07394 R4 2.07392 0.00001 0.00002 0.00001 0.00003 2.07394 R5 2.99932 0.00001 0.00000 0.00007 0.00007 2.99939 R6 2.23929 0.00001 0.00000 0.00001 0.00001 2.23930 R7 2.85194 -0.00002 0.00012 -0.00021 -0.00009 2.85185 R8 2.85194 -0.00002 0.00012 -0.00021 -0.00009 2.85185 R9 1.93757 0.00002 0.00001 0.00003 0.00005 1.93762 R10 2.06270 0.00001 0.00000 0.00002 0.00002 2.06272 R11 2.05975 0.00001 0.00002 0.00000 0.00002 2.05977 R12 2.06160 0.00002 0.00001 0.00005 0.00005 2.06166 R13 2.06270 0.00001 0.00000 0.00002 0.00002 2.06272 R14 2.06160 0.00002 0.00001 0.00005 0.00005 2.06166 R15 2.05975 0.00001 0.00002 0.00000 0.00002 2.05977 A1 1.90020 -0.00002 -0.00004 -0.00010 -0.00014 1.90006 A2 1.93060 0.00002 0.00004 0.00007 0.00011 1.93071 A3 1.93060 0.00002 0.00004 0.00007 0.00011 1.93071 A4 1.91047 0.00000 -0.00001 -0.00001 -0.00002 1.91045 A5 1.91047 0.00000 -0.00001 -0.00001 -0.00002 1.91045 A6 1.88138 -0.00001 -0.00002 -0.00002 -0.00004 1.88134 A7 1.98151 0.00003 0.00004 0.00007 0.00011 1.98162 A8 2.28712 -0.00002 -0.00001 -0.00008 -0.00009 2.28703 A9 2.01455 -0.00001 -0.00003 0.00001 -0.00002 2.01453 A10 1.91284 -0.00003 -0.00022 -0.00023 -0.00046 1.91239 A11 1.91284 -0.00003 -0.00022 -0.00023 -0.00046 1.91239 A12 1.89466 0.00000 -0.00006 0.00008 0.00002 1.89468 A13 1.95634 0.00001 -0.00022 0.00017 -0.00005 1.95629 A14 1.89300 0.00002 0.00038 0.00011 0.00048 1.89348 A15 1.89300 0.00002 0.00038 0.00011 0.00048 1.89348 A16 1.90301 0.00002 -0.00001 0.00014 0.00013 1.90314 A17 1.88255 0.00004 0.00006 0.00016 0.00022 1.88277 A18 1.89555 0.00004 0.00010 0.00007 0.00017 1.89572 A19 1.92510 -0.00003 -0.00004 -0.00015 -0.00019 1.92492 A20 1.92404 -0.00003 -0.00006 -0.00012 -0.00017 1.92387 A21 1.93263 -0.00003 -0.00005 -0.00009 -0.00014 1.93249 A22 1.90301 0.00002 -0.00001 0.00014 0.00013 1.90314 A23 1.89555 0.00004 0.00010 0.00007 0.00017 1.89572 A24 1.88255 0.00004 0.00006 0.00016 0.00022 1.88277 A25 1.92404 -0.00003 -0.00006 -0.00012 -0.00017 1.92387 A26 1.92510 -0.00003 -0.00004 -0.00015 -0.00019 1.92492 A27 1.93263 -0.00003 -0.00005 -0.00009 -0.00014 1.93249 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04165 0.00000 -0.00001 -0.00003 -0.00005 -1.04170 D4 2.09994 0.00000 -0.00001 -0.00003 -0.00005 2.09989 D5 1.04165 0.00000 0.00001 0.00003 0.00005 1.04170 D6 -2.09994 0.00000 0.00001 0.00003 0.00005 -2.09989 D7 2.06471 0.00001 0.00029 0.00005 0.00033 2.06505 D8 -2.06471 -0.00001 -0.00029 -0.00005 -0.00033 -2.06505 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.07688 0.00001 0.00029 0.00005 0.00033 -1.07654 D11 1.07688 -0.00001 -0.00029 -0.00005 -0.00033 1.07654 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05768 -0.00001 0.00105 -0.00068 0.00036 -1.05731 D14 1.03300 -0.00001 0.00103 -0.00069 0.00034 1.03334 D15 3.12847 -0.00001 0.00106 -0.00066 0.00040 3.12887 D16 3.09759 0.00003 0.00164 -0.00034 0.00130 3.09889 D17 -1.09492 0.00003 0.00162 -0.00034 0.00128 -1.09364 D18 1.00055 0.00004 0.00165 -0.00032 0.00133 1.00189 D19 1.00807 -0.00001 0.00106 -0.00065 0.00041 1.00848 D20 3.09875 -0.00001 0.00105 -0.00066 0.00039 3.09914 D21 -1.08897 -0.00001 0.00108 -0.00063 0.00045 -1.08852 D22 1.05768 0.00001 -0.00105 0.00068 -0.00036 1.05731 D23 -3.12847 0.00001 -0.00106 0.00066 -0.00040 -3.12887 D24 -1.03300 0.00001 -0.00103 0.00069 -0.00034 -1.03334 D25 -3.09759 -0.00003 -0.00164 0.00034 -0.00130 -3.09889 D26 -1.00055 -0.00004 -0.00165 0.00032 -0.00133 -1.00189 D27 1.09492 -0.00003 -0.00162 0.00034 -0.00128 1.09364 D28 -1.00807 0.00001 -0.00106 0.00065 -0.00041 -1.00848 D29 1.08897 0.00001 -0.00108 0.00063 -0.00045 1.08852 D30 -3.09875 0.00001 -0.00105 0.00066 -0.00039 -3.09914 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-2.008828D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5872 -DE/DX = 0.0 ! ! R6 R(2,13) 1.185 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5092 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5092 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0253 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0915 -DE/DX = 0.0 ! ! R11 R(4,6) 1.09 -DE/DX = 0.0 ! ! R12 R(4,7) 1.091 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0915 -DE/DX = 0.0 ! ! R14 R(8,10) 1.091 -DE/DX = 0.0 ! ! R15 R(8,11) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,14) 108.8732 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.6151 -DE/DX = 0.0 ! ! A3 A(2,1,16) 110.6151 -DE/DX = 0.0 ! ! A4 A(14,1,15) 109.4618 -DE/DX = 0.0 ! ! A5 A(14,1,16) 109.4618 -DE/DX = 0.0 ! ! A6 A(15,1,16) 107.7949 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5323 -DE/DX = 0.0 ! ! A8 A(1,2,13) 131.0424 -DE/DX = 0.0 ! ! A9 A(3,2,13) 115.4253 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.5977 -DE/DX = 0.0 ! ! A11 A(2,3,8) 109.5977 -DE/DX = 0.0 ! ! A12 A(2,3,12) 108.5562 -DE/DX = 0.0 ! ! A13 A(4,3,8) 112.09 -DE/DX = 0.0 ! ! A14 A(4,3,12) 108.4609 -DE/DX = 0.0 ! ! A15 A(8,3,12) 108.4609 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.0344 -DE/DX = 0.0 ! ! A17 A(3,4,6) 107.8621 -DE/DX = 0.0 ! ! A18 A(3,4,7) 108.6071 -DE/DX = 0.0 ! ! A19 A(5,4,6) 110.3003 -DE/DX = 0.0 ! ! A20 A(5,4,7) 110.2394 -DE/DX = 0.0 ! ! A21 A(6,4,7) 110.7317 -DE/DX = 0.0 ! ! A22 A(3,8,9) 109.0344 -DE/DX = 0.0 ! ! A23 A(3,8,10) 108.6071 -DE/DX = 0.0 ! ! A24 A(3,8,11) 107.8621 -DE/DX = 0.0 ! ! A25 A(9,8,10) 110.2394 -DE/DX = 0.0 ! ! A26 A(9,8,11) 110.3003 -DE/DX = 0.0 ! ! A27 A(10,8,11) 110.7317 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -59.6823 -DE/DX = 0.0 ! ! D4 D(15,1,2,13) 120.3177 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 59.6823 -DE/DX = 0.0 ! ! D6 D(16,1,2,13) -120.3177 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 118.2994 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -118.2994 -DE/DX = 0.0 ! ! D9 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D10 D(13,2,3,4) -61.7006 -DE/DX = 0.0 ! ! D11 D(13,2,3,8) 61.7006 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -60.6003 -DE/DX = 0.0 ! ! D14 D(2,3,4,6) 59.1865 -DE/DX = 0.0 ! ! D15 D(2,3,4,7) 179.2481 -DE/DX = 0.0 ! ! D16 D(8,3,4,5) 177.479 -DE/DX = 0.0 ! ! D17 D(8,3,4,6) -62.7342 -DE/DX = 0.0 ! ! D18 D(8,3,4,7) 57.3274 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 57.7583 -DE/DX = 0.0 ! ! D20 D(12,3,4,6) 177.5451 -DE/DX = 0.0 ! ! D21 D(12,3,4,7) -62.3933 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 60.6003 -DE/DX = 0.0 ! ! D23 D(2,3,8,10) -179.2481 -DE/DX = 0.0 ! ! D24 D(2,3,8,11) -59.1865 -DE/DX = 0.0 ! ! D25 D(4,3,8,9) -177.479 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) -57.3274 -DE/DX = 0.0 ! ! D27 D(4,3,8,11) 62.7342 -DE/DX = 0.0 ! ! D28 D(12,3,8,9) -57.7583 -DE/DX = 0.0 ! ! D29 D(12,3,8,10) 62.3933 -DE/DX = 0.0 ! ! D30 D(12,3,8,11) -177.5451 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000412 0.000000 0.001322 2 6 0 -0.001164 0.000000 1.494221 3 7 0 1.453340 0.000000 2.129462 4 6 0 1.647461 1.251833 2.949748 5 1 0 1.540504 2.122890 2.300702 6 1 0 0.883870 1.263690 3.727457 7 1 0 2.645791 1.228820 3.389054 8 6 0 1.647461 -1.251833 2.949748 9 1 0 1.540504 -2.122890 2.300702 10 1 0 2.645791 -1.228820 3.389054 11 1 0 0.883870 -1.263690 3.727457 12 1 0 2.141391 0.000000 1.369290 13 8 0 -0.895726 0.000000 2.271354 14 1 0 -1.031649 0.000000 -0.352710 15 1 0 0.519343 0.886717 -0.384536 16 1 0 0.519343 -0.886717 -0.384536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492900 0.000000 3 N 2.576816 1.587172 0.000000 4 C 3.601815 2.530535 1.509184 0.000000 5 H 3.487935 2.744780 2.131568 1.091532 0.000000 6 H 4.032554 2.714321 2.115371 1.089974 1.790258 7 H 4.470431 3.479477 2.125678 1.090954 1.790399 8 C 3.601815 2.530535 1.509184 2.503665 3.438234 9 H 3.487935 2.744780 2.131568 3.438234 4.245780 10 H 4.470431 3.479477 2.125678 2.709850 3.693255 11 H 4.032554 2.714321 2.115371 2.741488 3.733058 12 H 2.540694 2.146195 1.025318 2.075789 2.394840 13 O 2.440515 1.184979 2.353347 2.914636 3.231523 14 H 1.091096 2.114959 3.512314 4.432939 4.261834 15 H 1.097471 2.141711 2.824678 3.538843 3.127523 16 H 1.097471 2.141711 2.824678 4.118676 4.160650 6 7 8 9 10 6 H 0.000000 7 H 1.794463 0.000000 8 C 2.741488 2.709850 0.000000 9 H 3.733058 3.693255 1.091532 0.000000 10 H 3.071073 2.457640 1.090954 1.790399 0.000000 11 H 2.527380 3.071073 1.089974 1.790258 1.794463 12 H 2.956218 2.417409 2.075789 2.394840 2.417409 13 O 2.623758 3.911724 2.914636 3.231523 3.911724 14 H 4.681227 5.388354 4.432939 4.261834 5.388354 15 H 4.145296 4.344973 4.118676 4.160650 4.820504 16 H 4.654634 4.820504 3.538843 3.127523 4.344973 11 12 13 14 15 11 H 0.000000 12 H 2.956218 0.000000 13 O 2.623758 3.168249 0.000000 14 H 4.681227 3.610189 2.627582 0.000000 15 H 4.654634 2.548178 3.137267 1.786857 0.000000 16 H 4.145296 2.548178 3.137267 1.786857 1.773433 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group CS[SG(C2H2NO),X(C2H8)] Deg. of freedom 24 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 -0.335770 2.067437 0.000000 2 6 0 0.393672 0.764876 0.000000 3 7 0 -0.566341 -0.499043 0.000000 4 6 0 -0.335770 -1.309838 -1.251833 5 1 0 -0.558926 -0.691047 -2.122890 6 1 0 0.710137 -1.616400 -1.263690 7 1 0 -0.993088 -2.180231 -1.228820 8 6 0 -0.335770 -1.309838 1.251833 9 1 0 -0.558926 -0.691047 2.122890 10 1 0 -0.993088 -2.180231 1.228820 11 1 0 0.710137 -1.616400 1.263690 12 1 0 -1.537748 -0.170950 0.000000 13 8 0 1.553638 0.522688 0.000000 14 1 0 0.392583 2.879835 0.000000 15 1 0 -0.976984 2.151223 -0.886717 16 1 0 -0.976984 2.151223 0.886717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7827046 2.5564419 2.5130387 ********************************************************************** 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.37160 -14.64728 -10.52516 -10.42190 -10.42190 Alpha occ. eigenvalues -- -10.38826 -1.28778 -1.18195 -0.95892 -0.93034 Alpha occ. eigenvalues -- -0.87564 -0.79936 -0.72945 -0.69425 -0.68579 Alpha occ. eigenvalues -- -0.64217 -0.63545 -0.62212 -0.60787 -0.59471 Alpha occ. eigenvalues -- -0.58958 -0.57910 -0.56684 -0.48808 Alpha virt. eigenvalues -- -0.22641 -0.14336 -0.09097 -0.06636 -0.06559 Alpha virt. eigenvalues -- -0.05062 -0.04480 -0.02609 -0.02524 -0.02257 Alpha virt. eigenvalues -- -0.00311 0.00183 0.01339 0.02808 0.08501 Alpha virt. eigenvalues -- 0.12581 0.28271 0.30419 0.33684 0.33687 Alpha virt. eigenvalues -- 0.35048 0.37114 0.38096 0.43524 0.49285 Alpha virt. eigenvalues -- 0.50022 0.52997 0.56528 0.58379 0.59191 Alpha virt. eigenvalues -- 0.64362 0.64937 0.65854 0.68441 0.69283 Alpha virt. eigenvalues -- 0.70977 0.72242 0.72266 0.74339 0.77516 Alpha virt. eigenvalues -- 0.77948 0.77996 0.85952 0.88926 0.92231 Alpha virt. eigenvalues -- 1.01413 1.10918 1.11819 1.15028 1.28789 Alpha virt. eigenvalues -- 1.29597 1.41396 1.43846 1.50653 1.54813 Alpha virt. eigenvalues -- 1.59800 1.61116 1.61568 1.70621 1.71482 Alpha virt. eigenvalues -- 1.75754 1.78934 1.84620 1.88776 1.92199 Alpha virt. eigenvalues -- 1.94434 1.98637 2.02295 2.03032 2.09186 Alpha virt. eigenvalues -- 2.17285 2.19072 2.24171 2.25149 2.39722 Alpha virt. eigenvalues -- 2.40201 2.49294 2.50912 2.75646 2.81426 Alpha virt. eigenvalues -- 3.72007 3.88688 3.98894 4.03875 4.16806 Alpha virt. eigenvalues -- 4.24629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263783 0.359820 -0.097893 0.001545 0.000425 0.000530 2 C 0.359820 4.499253 0.095909 -0.019211 -0.000372 -0.002734 3 N -0.097893 0.095909 7.087922 0.211467 -0.029021 -0.032854 4 C 0.001545 -0.019211 0.211467 5.091891 0.377435 0.379483 5 H 0.000425 -0.000372 -0.029021 0.377435 0.463799 -0.019651 6 H 0.000530 -0.002734 -0.032854 0.379483 -0.019651 0.430686 7 H -0.000142 0.002609 -0.028360 0.379693 -0.022371 -0.020456 8 C 0.001545 -0.019211 0.211467 -0.040862 0.003488 -0.001760 9 H 0.000425 -0.000372 -0.029021 0.003488 -0.000155 0.000012 10 H -0.000142 0.002609 -0.028360 -0.002192 0.000009 -0.000492 11 H 0.000530 -0.002734 -0.032854 -0.001760 0.000012 0.003843 12 H 0.006937 -0.017637 0.290344 -0.024058 -0.001959 0.003629 13 O -0.057509 0.601030 -0.088994 -0.000551 -0.000203 0.006972 14 H 0.366356 -0.022609 0.003835 -0.000114 -0.000030 -0.000001 15 H 0.355527 -0.022672 0.001681 -0.000440 0.000672 -0.000046 16 H 0.355527 -0.022672 0.001681 0.000235 -0.000024 -0.000014 7 8 9 10 11 12 1 C -0.000142 0.001545 0.000425 -0.000142 0.000530 0.006937 2 C 0.002609 -0.019211 -0.000372 0.002609 -0.002734 -0.017637 3 N -0.028360 0.211467 -0.029021 -0.028360 -0.032854 0.290344 4 C 0.379693 -0.040862 0.003488 -0.002192 -0.001760 -0.024058 5 H -0.022371 0.003488 -0.000155 0.000009 0.000012 -0.001959 6 H -0.020456 -0.001760 0.000012 -0.000492 0.003843 0.003629 7 H 0.457302 -0.002192 0.000009 0.003395 -0.000492 -0.002501 8 C -0.002192 5.091891 0.377435 0.379693 0.379483 -0.024058 9 H 0.000009 0.377435 0.463799 -0.022371 -0.019651 -0.001959 10 H 0.003395 0.379693 -0.022371 0.457302 -0.020456 -0.002501 11 H -0.000492 0.379483 -0.019651 -0.020456 0.430686 0.003629 12 H -0.002501 -0.024058 -0.001959 -0.002501 0.003629 0.363762 13 O 0.000093 -0.000551 -0.000203 0.000093 0.006972 0.002677 14 H 0.000002 -0.000114 -0.000030 0.000002 -0.000001 -0.000126 15 H -0.000025 0.000235 -0.000024 0.000002 -0.000014 0.000371 16 H 0.000002 -0.000440 0.000672 -0.000025 -0.000046 0.000371 13 14 15 16 1 C -0.057509 0.366356 0.355527 0.355527 2 C 0.601030 -0.022609 -0.022672 -0.022672 3 N -0.088994 0.003835 0.001681 0.001681 4 C -0.000551 -0.000114 -0.000440 0.000235 5 H -0.000203 -0.000030 0.000672 -0.000024 6 H 0.006972 -0.000001 -0.000046 -0.000014 7 H 0.000093 0.000002 -0.000025 0.000002 8 C -0.000551 -0.000114 0.000235 -0.000440 9 H -0.000203 -0.000030 -0.000024 0.000672 10 H 0.000093 0.000002 0.000002 -0.000025 11 H 0.006972 -0.000001 -0.000014 -0.000046 12 H 0.002677 -0.000126 0.000371 0.000371 13 O 7.840725 0.000583 0.000805 0.000805 14 H 0.000583 0.419747 -0.015322 -0.015322 15 H 0.000805 -0.015322 0.475012 -0.023457 16 H 0.000805 -0.015322 -0.023457 0.475012 Mulliken charges: 1 1 C -0.557263 2 C 0.568994 3 N -0.536951 4 C -0.356051 5 H 0.227945 6 H 0.252850 7 H 0.233434 8 C -0.356051 9 H 0.227945 10 H 0.233434 11 H 0.252850 12 H 0.403079 13 O -0.312746 14 H 0.263142 15 H 0.227695 16 H 0.227695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161268 2 C 0.568994 3 N -0.133872 4 C 0.358177 8 C 0.358177 13 O -0.312746 Electronic spatial extent (au): = 617.3676 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0079 Y= -0.8383 Z= 0.0000 Tot= 4.0946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9025 YY= -22.5262 ZZ= -29.0147 XY= 0.0237 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4214 YY= 5.9550 ZZ= -0.5336 XY= 0.0237 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1786 YYY= 5.3002 ZZZ= 0.0000 XYY= -2.9708 XXY= -3.2471 XXZ= 0.0000 XZZ= -2.0318 YZZ= -5.2082 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.8639 YYYY= -354.8619 ZZZZ= -168.6100 XXXY= -25.7173 XXXZ= 0.0000 YYYX= -12.9447 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.7517 XXZZ= -54.6941 YYZZ= -89.5866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.4383 N-N= 2.584820298670D+02 E-N=-1.176598376944D+03 KE= 2.853940084765D+02 Symmetry A' KE= 2.375816250139D+02 Symmetry A" KE= 4.781238346259D+01 B after Tr= 0.001174 0.000000 -0.000912 Rot= 1.000000 0.000000 0.000009 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,8,B9,3,A8,4,D7,0 H,8,B10,3,A9,4,D8,0 H,3,B11,4,A10,5,D9,0 O,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.49290022 B2=1.5871719 B3=1.50918419 B4=1.09153218 B5=1.08997377 B6=1.09095405 B7=1.50918419 B8=1.09153218 B9=1.09095405 B10=1.08997377 B11=1.02531793 B12=1.18497923 B13=1.09109577 B14=1.09747068 B15=1.09747068 A1=113.53232779 A2=109.59772342 A3=109.03443428 A4=107.86211544 A5=108.6071304 A6=112.08997311 A7=109.03443428 A8=108.6071304 A9=107.86211544 A10=108.46090977 A11=131.04238151 A12=108.87316546 A13=110.61506294 A14=110.61506294 D1=118.29943721 D2=-60.60032193 D3=59.18649634 D4=179.24810684 D5=177.47898787 D6=-177.47898787 D7=-57.32741664 D8=62.73419387 D9=57.75827069 D10=180. D11=180. D12=-59.68229418 D13=59.68229418 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C4H10N1O1(1+)\BESSELMAN\26-F eb-2018\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10ON(+1) N -protonated Cs\\1,1\C,0.0003752173,0.0000000581,0.0013353214\C,-0.0012 016177,0.0000000242,1.4942347063\N,1.4533028964,0.0000000443,2.1294758 068\C,1.6474238078,1.2518326634,2.9497617892\H,1.5404670136,2.12289023 73,2.300715226\H,0.8838326337,1.2636898037,3.7274704432\H,2.6457534094 ,1.2288202277,3.3890671229\C,1.6474238671,-1.2518326028,2.9497617324\H ,1.5404671141,-2.1228901524,2.3007151298\H,2.6457534675,-1.2288201399, 3.3890670672\H,0.8838326935,-1.2636898146,3.7274703859\H,2.1413539293, 0.0000000778,1.369303047\O,-0.895762825,-0.0000000145,2.2713679185\H,- 1.0316865643,0.0000000417,-0.352696383\H,0.5193060123,0.886716641,-0.3 845227222\H,0.5193060543,-0.8867164827,-0.3845227624\\Version=EM64L-G0 9RevD.01\State=1-A'\HF=-288.1709633\RMSD=1.511e-09\RMSF=4.207e-05\Dipo le=1.5374516,0.,-0.4810672\Quadrupole=-2.004047,-0.396713,2.40076,-0.0 000001,3.6103133,0.\PG=CS [SG(C2H2N1O1),X(C2H8)]\\@ ACHIEVEMENT-- THE MAN WHO ROWS THE BOAT GENERALLY DOESN'T HAVE TIME TO ROCK IT. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 1 minutes 37.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:20:54 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-13362/226477/Gau-743.chk" --------------------------- C4H10ON(+1) N-protonated Cs --------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0004124935,0.00000003,0.0013217823 C,0,-0.0011643415,-0.0000000039,1.4942211672 N,0,1.4533401726,0.0000000161,2.1294622678 C,0,1.647461084,1.2518326352,2.9497482501 H,0,1.5405042898,2.1228902092,2.300701687 H,0,0.8838699099,1.2636897756,3.7274569042 H,0,2.6457906856,1.2288201996,3.3890535838 C,0,1.6474611433,-1.251832631,2.9497481934 H,0,1.5405043903,-2.1228901805,2.3007015907 H,0,2.6457907437,-1.228820168,3.3890535281 H,0,0.8838699697,-1.2636898427,3.7274568469 H,0,2.1413912055,0.0000000496,1.3692895079 O,0,-0.8957255488,-0.0000000427,2.2713543795 H,0,-1.0316492881,0.0000000136,-0.3527099221 H,0,0.5193432885,0.8867166128,-0.3845362613 H,0,0.5193433305,-0.8867165108,-0.3845363015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0975 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5872 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.185 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5092 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5092 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0253 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0915 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.09 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.091 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.0915 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.091 calculate D2E/DX2 analytically ! ! R15 R(8,11) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 108.8732 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.6151 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 110.6151 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 109.4618 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 109.4618 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 107.7949 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.5323 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 131.0424 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 115.4253 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.5977 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 109.5977 calculate D2E/DX2 analytically ! ! A12 A(2,3,12) 108.5562 calculate D2E/DX2 analytically ! ! A13 A(4,3,8) 112.09 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 108.4609 calculate D2E/DX2 analytically ! ! A15 A(8,3,12) 108.4609 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.0344 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 107.8621 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 108.6071 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 110.3003 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 110.2394 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 110.7317 calculate D2E/DX2 analytically ! ! A22 A(3,8,9) 109.0344 calculate D2E/DX2 analytically ! ! A23 A(3,8,10) 108.6071 calculate D2E/DX2 analytically ! ! A24 A(3,8,11) 107.8621 calculate D2E/DX2 analytically ! ! A25 A(9,8,10) 110.2394 calculate D2E/DX2 analytically ! ! A26 A(9,8,11) 110.3003 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 110.7317 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -59.6823 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,13) 120.3177 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 59.6823 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,13) -120.3177 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 118.2994 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -118.2994 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D10 D(13,2,3,4) -61.7006 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,8) 61.7006 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) -180.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -60.6003 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,6) 59.1865 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,7) 179.2481 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,5) 177.479 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,6) -62.7342 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,7) 57.3274 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) 57.7583 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,6) 177.5451 calculate D2E/DX2 analytically ! ! D21 D(12,3,4,7) -62.3933 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 60.6003 calculate D2E/DX2 analytically ! ! D23 D(2,3,8,10) -179.2481 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,11) -59.1865 calculate D2E/DX2 analytically ! ! D25 D(4,3,8,9) -177.479 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) -57.3274 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,11) 62.7342 calculate D2E/DX2 analytically ! ! D28 D(12,3,8,9) -57.7583 calculate D2E/DX2 analytically ! ! D29 D(12,3,8,10) 62.3933 calculate D2E/DX2 analytically ! ! D30 D(12,3,8,11) -177.5451 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 0.000412 0.000000 0.001322 2 6 0 -0.001164 0.000000 1.494221 3 7 0 1.453340 0.000000 2.129462 4 6 0 1.647461 1.251833 2.949748 5 1 0 1.540504 2.122890 2.300702 6 1 0 0.883870 1.263690 3.727457 7 1 0 2.645791 1.228820 3.389054 8 6 0 1.647461 -1.251833 2.949748 9 1 0 1.540504 -2.122890 2.300702 10 1 0 2.645791 -1.228820 3.389054 11 1 0 0.883870 -1.263690 3.727457 12 1 0 2.141391 0.000000 1.369290 13 8 0 -0.895726 0.000000 2.271354 14 1 0 -1.031649 0.000000 -0.352710 15 1 0 0.519343 0.886717 -0.384536 16 1 0 0.519343 -0.886717 -0.384536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492900 0.000000 3 N 2.576816 1.587172 0.000000 4 C 3.601815 2.530535 1.509184 0.000000 5 H 3.487935 2.744780 2.131568 1.091532 0.000000 6 H 4.032554 2.714321 2.115371 1.089974 1.790258 7 H 4.470431 3.479477 2.125678 1.090954 1.790399 8 C 3.601815 2.530535 1.509184 2.503665 3.438234 9 H 3.487935 2.744780 2.131568 3.438234 4.245780 10 H 4.470431 3.479477 2.125678 2.709850 3.693255 11 H 4.032554 2.714321 2.115371 2.741488 3.733058 12 H 2.540694 2.146195 1.025318 2.075789 2.394840 13 O 2.440515 1.184979 2.353347 2.914636 3.231523 14 H 1.091096 2.114959 3.512314 4.432939 4.261834 15 H 1.097471 2.141711 2.824678 3.538843 3.127523 16 H 1.097471 2.141711 2.824678 4.118676 4.160650 6 7 8 9 10 6 H 0.000000 7 H 1.794463 0.000000 8 C 2.741488 2.709850 0.000000 9 H 3.733058 3.693255 1.091532 0.000000 10 H 3.071073 2.457640 1.090954 1.790399 0.000000 11 H 2.527380 3.071073 1.089974 1.790258 1.794463 12 H 2.956218 2.417409 2.075789 2.394840 2.417409 13 O 2.623758 3.911724 2.914636 3.231523 3.911724 14 H 4.681227 5.388354 4.432939 4.261834 5.388354 15 H 4.145296 4.344973 4.118676 4.160650 4.820504 16 H 4.654634 4.820504 3.538843 3.127523 4.344973 11 12 13 14 15 11 H 0.000000 12 H 2.956218 0.000000 13 O 2.623758 3.168249 0.000000 14 H 4.681227 3.610189 2.627582 0.000000 15 H 4.654634 2.548178 3.137267 1.786857 0.000000 16 H 4.145296 2.548178 3.137267 1.786857 1.773433 16 16 H 0.000000 Stoichiometry C4H10NO(1+) Framework group CS[SG(C2H2NO),X(C2H8)] Deg. of freedom 24 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 -0.335770 2.067437 0.000000 2 6 0 0.393672 0.764876 0.000000 3 7 0 -0.566341 -0.499043 0.000000 4 6 0 -0.335770 -1.309838 -1.251833 5 1 0 -0.558926 -0.691047 -2.122890 6 1 0 0.710137 -1.616400 -1.263690 7 1 0 -0.993088 -2.180231 -1.228820 8 6 0 -0.335770 -1.309838 1.251833 9 1 0 -0.558926 -0.691047 2.122890 10 1 0 -0.993088 -2.180231 1.228820 11 1 0 0.710137 -1.616400 1.263690 12 1 0 -1.537748 -0.170950 0.000000 13 8 0 1.553638 0.522688 0.000000 14 1 0 0.392583 2.879835 0.000000 15 1 0 -0.976984 2.151223 -0.886717 16 1 0 -0.976984 2.151223 0.886717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7827046 2.5564419 2.5130387 Standard basis: 6-31G(d) (6D, 7F) There are 71 symmetry adapted cartesian basis functions of A' symmetry. There are 39 symmetry adapted cartesian basis functions of A" symmetry. There are 71 symmetry adapted basis functions of A' symmetry. There are 39 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 258.4820298670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 11 SFac= 2.12D+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= 110 RedAO= T EigKep= 4.58D-03 NBF= 71 39 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 71 39 Initial guess from the checkpoint file: "/scratch/webmo-13362/226477/Gau-743.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') 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') Keep R1 ints in memory in symmetry-blocked form, NReq=28110394. 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) = -288.170963332 A.U. after 1 cycles NFock= 1 Conv=0.66D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 110 NOA= 24 NOB= 24 NVA= 86 NVB= 86 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 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=28058213. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 5.73D-15 2.78D-09 XBig12= 3.77D+01 3.43D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.73D-15 2.78D-09 XBig12= 1.17D+01 9.14D-01. 36 vectors produced by pass 2 Test12= 5.73D-15 2.78D-09 XBig12= 1.32D-01 8.37D-02. 36 vectors produced by pass 3 Test12= 5.73D-15 2.78D-09 XBig12= 5.25D-04 3.57D-03. 36 vectors produced by pass 4 Test12= 5.73D-15 2.78D-09 XBig12= 5.45D-07 1.15D-04. 18 vectors produced by pass 5 Test12= 5.73D-15 2.78D-09 XBig12= 3.59D-10 2.43D-06. 3 vectors produced by pass 6 Test12= 5.73D-15 2.78D-09 XBig12= 2.29D-13 7.10D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 201 with 36 vectors. Isotropic polarizability for W= 0.000000 49.01 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') 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.37160 -14.64728 -10.52516 -10.42190 -10.42190 Alpha occ. eigenvalues -- -10.38826 -1.28778 -1.18195 -0.95892 -0.93034 Alpha occ. eigenvalues -- -0.87564 -0.79936 -0.72945 -0.69425 -0.68579 Alpha occ. eigenvalues -- -0.64217 -0.63545 -0.62212 -0.60787 -0.59471 Alpha occ. eigenvalues -- -0.58958 -0.57910 -0.56684 -0.48808 Alpha virt. eigenvalues -- -0.22641 -0.14336 -0.09097 -0.06636 -0.06559 Alpha virt. eigenvalues -- -0.05062 -0.04480 -0.02609 -0.02524 -0.02257 Alpha virt. eigenvalues -- -0.00311 0.00183 0.01339 0.02808 0.08501 Alpha virt. eigenvalues -- 0.12581 0.28271 0.30419 0.33684 0.33687 Alpha virt. eigenvalues -- 0.35048 0.37114 0.38096 0.43524 0.49285 Alpha virt. eigenvalues -- 0.50022 0.52997 0.56528 0.58379 0.59191 Alpha virt. eigenvalues -- 0.64362 0.64937 0.65854 0.68441 0.69283 Alpha virt. eigenvalues -- 0.70977 0.72242 0.72266 0.74339 0.77516 Alpha virt. eigenvalues -- 0.77948 0.77996 0.85952 0.88926 0.92231 Alpha virt. eigenvalues -- 1.01413 1.10918 1.11819 1.15028 1.28789 Alpha virt. eigenvalues -- 1.29597 1.41396 1.43846 1.50653 1.54813 Alpha virt. eigenvalues -- 1.59800 1.61116 1.61568 1.70621 1.71482 Alpha virt. eigenvalues -- 1.75754 1.78934 1.84620 1.88776 1.92199 Alpha virt. eigenvalues -- 1.94434 1.98637 2.02295 2.03032 2.09186 Alpha virt. eigenvalues -- 2.17285 2.19072 2.24171 2.25149 2.39722 Alpha virt. eigenvalues -- 2.40201 2.49294 2.50912 2.75646 2.81426 Alpha virt. eigenvalues -- 3.72007 3.88688 3.98894 4.03875 4.16806 Alpha virt. eigenvalues -- 4.24629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263782 0.359820 -0.097893 0.001545 0.000425 0.000530 2 C 0.359820 4.499253 0.095910 -0.019211 -0.000372 -0.002734 3 N -0.097893 0.095910 7.087923 0.211467 -0.029021 -0.032854 4 C 0.001545 -0.019211 0.211467 5.091891 0.377435 0.379483 5 H 0.000425 -0.000372 -0.029021 0.377435 0.463799 -0.019651 6 H 0.000530 -0.002734 -0.032854 0.379483 -0.019651 0.430686 7 H -0.000142 0.002609 -0.028360 0.379693 -0.022371 -0.020456 8 C 0.001545 -0.019211 0.211467 -0.040862 0.003488 -0.001760 9 H 0.000425 -0.000372 -0.029021 0.003488 -0.000155 0.000012 10 H -0.000142 0.002609 -0.028360 -0.002192 0.000009 -0.000492 11 H 0.000530 -0.002734 -0.032854 -0.001760 0.000012 0.003843 12 H 0.006937 -0.017637 0.290344 -0.024058 -0.001959 0.003629 13 O -0.057509 0.601030 -0.088994 -0.000551 -0.000203 0.006972 14 H 0.366356 -0.022609 0.003835 -0.000114 -0.000030 -0.000001 15 H 0.355527 -0.022672 0.001681 -0.000440 0.000672 -0.000046 16 H 0.355527 -0.022672 0.001681 0.000235 -0.000024 -0.000014 7 8 9 10 11 12 1 C -0.000142 0.001545 0.000425 -0.000142 0.000530 0.006937 2 C 0.002609 -0.019211 -0.000372 0.002609 -0.002734 -0.017637 3 N -0.028360 0.211467 -0.029021 -0.028360 -0.032854 0.290344 4 C 0.379693 -0.040862 0.003488 -0.002192 -0.001760 -0.024058 5 H -0.022371 0.003488 -0.000155 0.000009 0.000012 -0.001959 6 H -0.020456 -0.001760 0.000012 -0.000492 0.003843 0.003629 7 H 0.457302 -0.002192 0.000009 0.003395 -0.000492 -0.002501 8 C -0.002192 5.091891 0.377435 0.379693 0.379483 -0.024058 9 H 0.000009 0.377435 0.463799 -0.022371 -0.019651 -0.001959 10 H 0.003395 0.379693 -0.022371 0.457302 -0.020456 -0.002501 11 H -0.000492 0.379483 -0.019651 -0.020456 0.430686 0.003629 12 H -0.002501 -0.024058 -0.001959 -0.002501 0.003629 0.363762 13 O 0.000093 -0.000551 -0.000203 0.000093 0.006972 0.002677 14 H 0.000002 -0.000114 -0.000030 0.000002 -0.000001 -0.000126 15 H -0.000025 0.000235 -0.000024 0.000002 -0.000014 0.000371 16 H 0.000002 -0.000440 0.000672 -0.000025 -0.000046 0.000371 13 14 15 16 1 C -0.057509 0.366356 0.355527 0.355527 2 C 0.601030 -0.022609 -0.022672 -0.022672 3 N -0.088994 0.003835 0.001681 0.001681 4 C -0.000551 -0.000114 -0.000440 0.000235 5 H -0.000203 -0.000030 0.000672 -0.000024 6 H 0.006972 -0.000001 -0.000046 -0.000014 7 H 0.000093 0.000002 -0.000025 0.000002 8 C -0.000551 -0.000114 0.000235 -0.000440 9 H -0.000203 -0.000030 -0.000024 0.000672 10 H 0.000093 0.000002 0.000002 -0.000025 11 H 0.006972 -0.000001 -0.000014 -0.000046 12 H 0.002677 -0.000126 0.000371 0.000371 13 O 7.840725 0.000583 0.000805 0.000805 14 H 0.000583 0.419747 -0.015322 -0.015322 15 H 0.000805 -0.015322 0.475012 -0.023457 16 H 0.000805 -0.015322 -0.023457 0.475012 Mulliken charges: 1 1 C -0.557263 2 C 0.568995 3 N -0.536951 4 C -0.356051 5 H 0.227945 6 H 0.252850 7 H 0.233434 8 C -0.356051 9 H 0.227945 10 H 0.233434 11 H 0.252850 12 H 0.403079 13 O -0.312746 14 H 0.263142 15 H 0.227695 16 H 0.227695 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161268 2 C 0.568995 3 N -0.133872 4 C 0.358177 8 C 0.358177 13 O -0.312746 APT charges: 1 1 C -0.158873 2 C 1.011830 3 N -0.516446 4 C 0.197826 5 H 0.051772 6 H 0.081737 7 H 0.058682 8 C 0.197826 9 H 0.051772 10 H 0.058682 11 H 0.081737 12 H 0.160575 13 O -0.521182 14 H 0.086874 15 H 0.078594 16 H 0.078594 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085188 2 C 1.011830 3 N -0.355871 4 C 0.390018 8 C 0.390018 13 O -0.521182 Electronic spatial extent (au): = 617.3676 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0079 Y= -0.8383 Z= 0.0000 Tot= 4.0946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9025 YY= -22.5262 ZZ= -29.0147 XY= 0.0237 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4214 YY= 5.9550 ZZ= -0.5336 XY= 0.0237 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1786 YYY= 5.3002 ZZZ= 0.0000 XYY= -2.9708 XXY= -3.2471 XXZ= 0.0000 XZZ= -2.0318 YZZ= -5.2082 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -157.8639 YYYY= -354.8619 ZZZZ= -168.6100 XXXY= -25.7173 XXXZ= 0.0000 YYYX= -12.9447 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.7517 XXZZ= -54.6941 YYZZ= -89.5866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.4383 N-N= 2.584820298670D+02 E-N=-1.176598375564D+03 KE= 2.853940080567D+02 Symmetry A' KE= 2.375816247467D+02 Symmetry A" KE= 4.781238331000D+01 Exact polarizability: 48.334 0.714 54.391 0.000 0.000 44.305 Approx polarizability: 78.825 -1.318 66.410 0.000 0.000 58.328 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 --- -15.9126 -7.6440 -5.7918 0.0004 0.0007 0.0008 Low frequencies --- 27.6162 141.5761 198.6715 Diagonal vibrational polarizability: 4.0623717 13.7282740 76.3146729 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 -- 27.1385 141.5550 198.6542 Red. masses -- 3.3095 1.0268 1.1245 Frc consts -- 0.0014 0.0121 0.0261 IR Inten -- 1.9887 0.3132 0.5145 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.02 2 6 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.01 3 7 0.00 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.04 4 6 0.15 -0.12 0.04 -0.02 0.00 0.01 -0.01 -0.04 -0.02 5 1 0.22 -0.21 -0.04 -0.06 -0.01 0.01 -0.39 -0.19 -0.03 6 1 0.16 -0.08 0.17 -0.02 0.01 -0.02 0.08 0.29 -0.20 7 1 0.18 -0.14 0.06 -0.01 -0.01 0.03 0.27 -0.25 0.20 8 6 -0.15 0.12 0.04 0.02 0.00 0.01 0.01 0.04 -0.02 9 1 -0.22 0.21 -0.04 0.06 0.01 0.01 0.39 0.19 -0.03 10 1 -0.18 0.14 0.06 0.01 0.01 0.03 -0.27 0.25 0.20 11 1 -0.16 0.08 0.17 0.02 -0.01 -0.02 -0.08 -0.29 -0.20 12 1 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 -0.04 13 8 0.00 0.00 -0.22 0.00 0.00 -0.02 0.00 0.00 0.06 14 1 0.00 0.00 0.37 0.00 0.00 0.53 0.00 0.00 0.00 15 1 -0.02 0.16 0.28 0.46 0.19 -0.32 -0.04 0.01 0.05 16 1 0.02 -0.16 0.28 -0.46 -0.19 -0.32 0.04 -0.01 0.05 4 5 6 A' A" A' Frequencies -- 235.1509 244.7634 284.8014 Red. masses -- 1.1466 2.5803 2.5843 Frc consts -- 0.0374 0.0911 0.1235 IR Inten -- 1.7050 2.7084 0.1012 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.00 0.00 0.00 -0.08 0.05 0.08 0.00 2 6 -0.03 0.00 0.00 0.00 0.00 0.04 -0.14 -0.03 0.00 3 7 -0.03 0.00 0.00 0.00 0.00 0.13 -0.07 0.00 0.00 4 6 0.02 0.01 0.00 0.12 0.16 0.05 0.14 0.05 0.00 5 1 -0.34 -0.11 0.01 -0.07 0.19 0.12 0.44 0.13 -0.02 6 1 0.12 0.36 -0.16 0.20 0.42 -0.02 0.11 -0.05 0.26 7 1 0.32 -0.21 0.16 0.34 -0.01 -0.01 0.04 0.12 -0.22 8 6 0.02 0.01 0.00 -0.12 -0.16 0.05 0.14 0.05 0.00 9 1 -0.34 -0.11 -0.01 0.07 -0.19 0.12 0.44 0.13 0.02 10 1 0.32 -0.21 -0.16 -0.34 0.01 -0.01 0.04 0.12 0.22 11 1 0.12 0.36 0.16 -0.20 -0.42 -0.02 0.11 -0.05 -0.26 12 1 -0.05 -0.04 0.00 0.00 0.00 0.10 -0.12 -0.13 0.00 13 8 -0.04 -0.05 0.00 0.00 0.00 -0.15 -0.16 -0.15 0.00 14 1 0.11 -0.01 0.00 0.00 0.00 -0.15 0.21 -0.06 0.00 15 1 0.06 0.09 0.00 0.05 -0.10 -0.13 0.07 0.20 0.00 16 1 0.06 0.09 0.00 -0.05 0.10 -0.13 0.07 0.20 0.00 7 8 9 A' A' A" Frequencies -- 312.6575 439.5407 580.1547 Red. masses -- 2.8096 2.6045 2.5630 Frc consts -- 0.1618 0.2965 0.5083 IR Inten -- 0.6261 4.7079 0.0345 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.19 0.00 -0.09 -0.06 0.00 0.00 0.00 0.03 2 6 -0.03 0.10 0.00 0.06 0.04 0.00 0.00 0.00 0.34 3 7 -0.03 -0.02 0.00 -0.04 0.18 0.00 0.00 0.00 -0.04 4 6 -0.02 -0.18 0.10 0.03 0.01 0.18 -0.01 -0.06 -0.06 5 1 0.06 -0.32 -0.02 0.07 -0.22 0.01 -0.03 -0.10 -0.08 6 1 -0.03 -0.25 0.20 0.04 0.04 0.34 -0.02 -0.10 -0.06 7 1 -0.06 -0.14 0.21 0.08 -0.02 0.34 -0.05 -0.03 0.04 8 6 -0.02 -0.18 -0.10 0.03 0.01 -0.18 0.01 0.06 -0.06 9 1 0.06 -0.32 0.02 0.07 -0.22 -0.01 0.03 0.10 -0.08 10 1 -0.06 -0.14 -0.21 0.08 -0.02 -0.34 0.05 0.03 0.04 11 1 -0.03 -0.25 -0.20 0.04 0.04 -0.34 0.02 0.10 -0.06 12 1 -0.04 -0.05 0.00 -0.03 0.22 0.00 0.00 0.00 -0.06 13 8 -0.03 0.13 0.00 0.03 -0.13 0.00 0.00 0.00 -0.09 14 1 0.26 0.05 0.00 -0.30 0.13 0.00 0.00 0.00 -0.34 15 1 0.12 0.31 0.00 -0.12 -0.23 0.00 0.21 -0.51 -0.18 16 1 0.12 0.31 0.00 -0.12 -0.23 0.00 -0.21 0.51 -0.18 10 11 12 A' A' A' Frequencies -- 601.8402 610.1275 855.6941 Red. masses -- 3.3128 3.8316 3.4616 Frc consts -- 0.7070 0.8404 1.4934 IR Inten -- 99.0645 8.1418 34.2861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 -0.15 0.24 0.00 0.03 -0.03 0.00 2 6 -0.19 -0.18 0.00 0.04 0.15 0.00 -0.01 0.00 0.00 3 7 0.26 0.16 0.00 0.22 0.01 0.00 -0.09 0.25 0.00 4 6 0.00 0.01 0.03 0.00 -0.05 -0.08 0.03 -0.10 -0.24 5 1 -0.13 -0.08 0.00 -0.13 -0.03 -0.03 0.13 -0.31 -0.42 6 1 -0.04 -0.13 -0.14 -0.05 -0.21 -0.31 0.05 -0.03 0.08 7 1 -0.14 0.14 0.36 -0.14 0.06 0.09 0.06 -0.12 -0.02 8 6 0.00 0.01 -0.03 0.00 -0.05 0.08 0.03 -0.10 0.24 9 1 -0.13 -0.08 0.00 -0.13 -0.03 0.03 0.13 -0.31 0.42 10 1 -0.14 0.14 -0.36 -0.14 0.06 -0.09 0.06 -0.12 0.02 11 1 -0.04 -0.13 0.14 -0.05 -0.21 0.31 0.05 -0.03 -0.08 12 1 0.26 0.18 0.00 0.18 -0.10 0.00 -0.07 0.32 0.00 13 8 -0.11 0.05 0.00 -0.04 -0.23 0.00 0.01 0.02 0.00 14 1 0.30 -0.35 0.00 -0.32 0.39 0.00 -0.08 0.06 0.00 15 1 0.07 0.15 0.00 -0.17 0.12 0.00 0.00 -0.12 0.01 16 1 0.07 0.15 0.00 -0.17 0.12 0.00 0.00 -0.12 -0.01 13 14 15 A' A" A" Frequencies -- 968.2651 982.5171 1051.7498 Red. masses -- 2.2524 3.4197 1.2188 Frc consts -- 1.2442 1.9450 0.7943 IR Inten -- 13.5492 23.9464 0.5134 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.10 0.00 0.00 0.00 -0.05 0.00 0.00 -0.06 2 6 -0.03 0.19 0.00 0.00 0.00 0.04 0.00 0.00 0.07 3 7 0.02 0.00 0.00 0.00 0.00 0.30 0.00 0.00 -0.03 4 6 0.02 0.00 0.01 0.05 -0.17 -0.15 0.06 0.01 0.03 5 1 -0.07 0.00 0.03 -0.04 0.22 0.16 -0.20 0.07 0.14 6 1 -0.02 -0.12 -0.14 0.09 -0.04 -0.26 -0.02 -0.22 -0.35 7 1 -0.08 0.07 0.08 0.00 -0.15 -0.35 -0.17 0.19 0.17 8 6 0.02 0.00 -0.01 -0.05 0.17 -0.15 -0.06 -0.01 0.03 9 1 -0.07 0.00 -0.03 0.04 -0.22 0.16 0.20 -0.07 0.14 10 1 -0.08 0.07 -0.08 0.00 0.15 -0.35 0.17 -0.19 0.17 11 1 -0.02 -0.12 0.14 -0.09 0.04 -0.26 0.02 0.22 -0.35 12 1 -0.09 -0.35 0.00 0.00 0.00 0.26 0.00 0.00 -0.43 13 8 -0.14 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 14 1 -0.18 0.23 0.00 0.00 0.00 0.14 0.00 0.00 0.13 15 1 0.06 -0.52 0.05 -0.12 0.21 0.06 -0.13 0.20 0.06 16 1 0.06 -0.52 -0.05 0.12 -0.21 0.06 0.13 -0.20 0.06 16 17 18 A" A' A" Frequencies -- 1064.7278 1128.2313 1151.6091 Red. masses -- 1.4399 1.9356 1.6034 Frc consts -- 0.9617 1.4517 1.2528 IR Inten -- 6.0940 79.6737 5.8395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 -0.10 -0.15 0.00 0.00 0.00 0.06 2 6 0.00 0.00 -0.14 0.06 0.21 0.00 0.00 0.00 -0.09 3 7 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 0.00 0.13 4 6 0.02 -0.03 0.04 0.01 0.01 -0.01 0.06 0.05 -0.08 5 1 -0.10 0.22 0.25 -0.03 -0.06 -0.05 -0.07 -0.26 -0.26 6 1 0.02 -0.03 -0.26 -0.01 -0.08 -0.06 -0.02 -0.24 -0.02 7 1 -0.07 0.03 -0.17 -0.02 0.03 0.04 -0.08 0.17 0.44 8 6 -0.02 0.03 0.04 0.01 0.01 0.01 -0.06 -0.05 -0.08 9 1 0.10 -0.22 0.25 -0.03 -0.06 0.05 0.07 0.26 -0.26 10 1 0.07 -0.03 -0.17 -0.02 0.03 -0.04 0.08 -0.17 0.44 11 1 -0.02 0.03 -0.26 -0.01 -0.08 0.06 0.02 0.24 -0.02 12 1 0.00 0.00 -0.23 -0.08 -0.18 0.00 0.00 0.00 0.13 13 8 0.00 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 0.01 14 1 0.00 0.00 -0.27 0.44 -0.63 0.00 0.00 0.00 -0.14 15 1 0.25 -0.35 -0.11 0.14 0.29 -0.12 0.12 -0.13 -0.05 16 1 -0.25 0.35 -0.11 0.14 0.29 0.12 -0.12 0.13 -0.05 19 20 21 A' A' A' Frequencies -- 1181.7363 1255.2901 1374.0569 Red. masses -- 1.4668 1.6301 1.2775 Frc consts -- 1.2069 1.5134 1.4210 IR Inten -- 47.9714 8.3419 64.4956 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.08 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 3 7 0.10 0.01 0.00 -0.07 0.13 0.00 -0.07 -0.08 0.00 4 6 -0.07 -0.05 0.02 0.05 -0.10 0.04 0.06 0.02 0.00 5 1 0.17 0.13 0.08 -0.14 0.29 0.37 -0.16 -0.08 -0.01 6 1 0.03 0.26 0.17 0.08 0.01 -0.35 0.01 -0.17 -0.11 7 1 0.15 -0.22 -0.33 -0.15 0.05 -0.27 -0.07 0.11 0.06 8 6 -0.07 -0.05 -0.02 0.05 -0.10 -0.04 0.06 0.02 0.00 9 1 0.17 0.13 -0.08 -0.14 0.29 -0.37 -0.16 -0.08 0.01 10 1 0.15 -0.22 0.33 -0.15 0.05 0.27 -0.07 0.11 -0.06 11 1 0.03 0.26 -0.17 0.08 0.01 0.35 0.01 -0.17 0.11 12 1 0.27 0.46 0.00 -0.11 0.04 0.00 0.25 0.84 0.00 13 8 -0.06 -0.01 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 14 1 0.04 -0.06 0.00 0.00 -0.01 0.00 -0.04 0.03 0.00 15 1 0.04 -0.04 -0.02 0.00 0.03 0.00 0.07 -0.01 -0.05 16 1 0.04 -0.04 0.02 0.00 0.03 0.00 0.07 -0.01 0.05 22 23 24 A' A" A" Frequencies -- 1422.3632 1428.1794 1454.4773 Red. masses -- 1.2386 1.2045 1.1323 Frc consts -- 1.4764 1.4475 1.4113 IR Inten -- 36.9743 14.4471 3.5751 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 -0.01 0.00 0.00 0.00 -0.09 0.00 0.00 0.03 4 6 0.00 0.00 0.00 0.06 -0.01 0.02 -0.01 0.04 0.05 5 1 0.00 0.00 0.00 -0.16 -0.04 0.06 0.10 -0.29 -0.22 6 1 -0.01 -0.02 0.00 0.05 -0.05 -0.11 -0.09 -0.24 -0.34 7 1 0.02 -0.01 0.01 -0.13 0.13 -0.08 0.21 -0.14 -0.32 8 6 0.00 0.00 0.00 -0.06 0.01 0.02 0.01 -0.04 0.05 9 1 0.00 0.00 0.00 0.16 0.04 0.06 -0.10 0.29 -0.22 10 1 0.02 -0.01 -0.01 0.13 -0.13 -0.08 -0.21 0.14 -0.32 11 1 -0.01 -0.02 0.00 -0.05 0.05 -0.11 0.09 0.24 -0.34 12 1 0.01 0.02 0.00 0.00 0.00 0.89 0.00 0.00 0.01 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.37 0.28 0.00 0.00 0.00 0.11 0.00 0.00 0.04 15 1 -0.25 0.49 0.28 -0.03 -0.06 0.01 -0.01 -0.02 0.00 16 1 -0.25 0.49 -0.28 0.03 0.06 0.01 0.01 0.02 0.00 25 26 27 A' A' A" Frequencies -- 1479.5701 1483.6350 1492.6718 Red. masses -- 1.0473 1.1596 1.0478 Frc consts -- 1.3508 1.5038 1.3755 IR Inten -- 6.1018 17.4094 22.8673 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 3 7 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 4 6 0.00 0.01 0.01 0.02 -0.04 -0.06 -0.01 0.00 -0.01 5 1 0.00 -0.05 -0.03 -0.13 0.26 0.19 0.06 0.05 0.01 6 1 -0.02 -0.06 -0.07 0.09 0.22 0.37 0.00 0.02 -0.01 7 1 0.03 -0.02 -0.06 -0.21 0.15 0.31 0.02 -0.01 0.08 8 6 0.00 0.01 -0.01 0.02 -0.04 0.06 0.01 0.00 -0.01 9 1 0.00 -0.05 0.03 -0.13 0.26 -0.19 -0.06 -0.05 0.01 10 1 0.03 -0.02 0.06 -0.21 0.15 -0.31 -0.02 0.01 0.08 11 1 -0.02 -0.06 0.07 0.09 0.22 -0.37 0.00 -0.02 -0.01 12 1 0.02 0.09 0.00 0.03 0.03 0.00 0.00 0.00 -0.09 13 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.40 -0.30 0.00 0.08 -0.07 0.00 0.00 0.00 0.70 15 1 -0.47 -0.16 0.33 -0.08 -0.03 0.06 -0.17 -0.45 0.05 16 1 -0.47 -0.16 -0.33 -0.08 -0.03 -0.06 0.17 0.45 0.05 28 29 30 A" A" A' Frequencies -- 1509.0449 1509.7091 1527.0714 Red. masses -- 1.0332 1.0467 1.0409 Frc consts -- 1.3862 1.4056 1.4302 IR Inten -- 0.0278 16.5953 35.5927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 -0.02 0.00 0.00 0.03 -0.03 0.01 0.00 4 6 -0.03 -0.02 0.00 0.00 -0.03 0.03 -0.02 0.00 -0.03 5 1 0.45 0.16 0.01 0.08 -0.26 -0.18 0.19 0.33 0.16 6 1 0.02 0.11 -0.35 0.12 0.41 -0.12 -0.09 -0.27 -0.09 7 1 0.05 -0.05 0.32 -0.34 0.23 -0.13 0.30 -0.22 0.31 8 6 0.03 0.02 0.00 0.00 0.03 0.03 -0.02 0.00 0.03 9 1 -0.45 -0.16 0.01 -0.08 0.26 -0.18 0.19 0.33 -0.16 10 1 -0.05 0.05 0.32 0.34 -0.23 -0.13 0.30 -0.22 -0.31 11 1 -0.02 -0.11 -0.35 -0.12 -0.41 -0.12 -0.09 -0.27 0.09 12 1 0.00 0.00 0.21 0.00 0.00 -0.14 -0.01 0.08 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.08 0.00 0.00 0.02 0.01 -0.01 0.00 15 1 0.02 0.05 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 16 1 -0.02 -0.05 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 31 32 33 A' A' A' Frequencies -- 1530.6611 1955.7571 3055.3191 Red. masses -- 1.0469 11.1153 1.0390 Frc consts -- 1.4451 25.0496 5.7148 IR Inten -- 46.6108 139.8687 7.5430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.00 -0.04 0.03 0.00 2 6 0.00 0.01 0.00 0.71 -0.25 0.00 0.00 0.00 0.00 3 7 -0.02 -0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 0.41 -0.02 -0.10 0.00 0.03 0.00 0.00 0.00 0.00 6 1 0.08 0.32 -0.34 0.03 0.06 0.04 0.00 0.00 0.00 7 1 -0.16 0.11 0.23 -0.04 0.03 0.05 0.00 0.00 0.00 8 6 -0.02 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.41 -0.02 0.10 0.00 0.03 0.00 0.00 0.00 0.00 10 1 -0.16 0.11 -0.23 -0.04 0.03 -0.05 0.00 0.00 0.00 11 1 0.08 0.32 0.34 0.03 0.06 -0.04 0.00 0.00 0.00 12 1 0.01 0.08 0.00 -0.09 -0.26 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.48 0.11 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.12 -0.09 0.00 -0.24 -0.26 0.00 15 1 -0.01 0.00 0.01 -0.10 0.10 0.07 0.38 -0.05 0.54 16 1 -0.01 0.00 -0.01 -0.10 0.10 -0.07 0.38 -0.05 -0.54 34 35 36 A" A' A" Frequencies -- 3101.0661 3102.7796 3116.1890 Red. masses -- 1.0298 1.0308 1.1009 Frc consts -- 5.8350 5.8472 6.2988 IR Inten -- 0.9570 0.6806 0.4931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.03 0.00 0.01 0.03 0.00 0.00 0.00 5 1 -0.09 0.25 -0.34 -0.09 0.26 -0.35 0.00 0.00 0.00 6 1 0.35 -0.10 0.00 0.35 -0.10 0.00 0.01 0.00 0.00 7 1 -0.25 -0.33 0.02 -0.25 -0.33 0.01 0.00 -0.01 0.00 8 6 0.00 -0.02 0.03 0.00 0.01 -0.03 0.00 0.00 0.00 9 1 0.09 -0.25 -0.34 -0.09 0.26 0.35 0.00 0.00 0.00 10 1 0.25 0.33 0.02 -0.25 -0.33 -0.01 0.00 0.01 0.00 11 1 -0.35 0.10 0.00 0.35 -0.10 0.00 -0.01 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.42 0.05 -0.56 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.42 -0.05 -0.56 37 38 39 A' A" A' Frequencies -- 3188.1318 3195.0344 3196.5761 Red. masses -- 1.1014 1.1094 1.1100 Frc consts -- 6.5959 6.6726 6.6823 IR Inten -- 3.6523 0.1875 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.06 -0.03 0.01 0.06 -0.03 5 1 0.00 0.00 0.00 0.11 -0.29 0.41 0.11 -0.29 0.40 6 1 0.00 0.00 0.00 0.06 -0.01 -0.01 0.08 -0.01 -0.01 7 1 0.00 0.00 0.00 -0.30 -0.38 0.01 -0.30 -0.38 0.01 8 6 0.00 0.00 0.00 -0.01 -0.06 -0.03 0.01 0.06 0.03 9 1 0.00 0.00 0.00 -0.11 0.29 0.41 0.11 -0.29 -0.40 10 1 0.00 0.00 0.00 0.30 0.38 0.01 -0.30 -0.38 -0.01 11 1 0.00 0.00 0.00 -0.06 0.01 -0.01 0.08 -0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.63 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.02 0.19 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.02 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A" A' A' Frequencies -- 3211.0362 3212.8244 3442.7202 Red. masses -- 1.1098 1.1093 1.0774 Frc consts -- 6.7422 6.7465 7.5236 IR Inten -- 0.0824 1.3985 36.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.00 4 6 -0.07 0.00 -0.01 -0.07 0.00 -0.01 0.00 0.00 0.00 5 1 0.04 -0.12 0.17 0.03 -0.11 0.15 0.00 0.00 0.01 6 1 0.58 -0.17 0.00 0.58 -0.17 0.00 0.02 -0.01 0.00 7 1 0.18 0.24 -0.01 0.18 0.25 -0.01 0.01 0.01 0.00 8 6 0.07 0.00 -0.01 -0.07 0.00 0.01 0.00 0.00 0.00 9 1 -0.04 0.12 0.17 0.03 -0.11 -0.15 0.00 0.00 -0.01 10 1 -0.18 -0.24 -0.01 0.18 0.25 0.01 0.01 0.01 0.00 11 1 -0.58 0.17 0.00 0.58 -0.17 0.00 0.02 -0.01 0.00 12 1 0.00 0.00 -0.01 -0.04 0.01 0.00 0.94 -0.32 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 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 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 88.07624 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 377.347409 705.958225 718.150975 X 0.245100 0.000000 0.969498 Y 0.969498 0.000000 -0.245100 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22953 0.12269 0.12061 Rotational constants (GHZ): 4.78270 2.55644 2.51304 Zero-point vibrational energy 378648.5 (Joules/Mol) 90.49915 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.05 203.67 285.82 338.33 352.16 (Kelvin) 409.77 449.84 632.40 834.71 865.91 877.84 1231.15 1393.12 1413.62 1513.23 1531.90 1623.27 1656.91 1700.25 1806.08 1976.96 2046.46 2054.83 2092.67 2128.77 2134.62 2147.62 2171.18 2172.13 2197.11 2202.28 2813.89 4395.92 4461.74 4464.20 4483.50 4587.00 4596.94 4599.15 4619.96 4622.53 4953.30 Zero-point correction= 0.144220 (Hartree/Particle) Thermal correction to Energy= 0.152100 Thermal correction to Enthalpy= 0.153044 Thermal correction to Gibbs Free Energy= 0.111920 Sum of electronic and zero-point Energies= -288.026744 Sum of electronic and thermal Energies= -288.018864 Sum of electronic and thermal Enthalpies= -288.017919 Sum of electronic and thermal Free Energies= -288.059043 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.444 26.928 86.553 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 26.750 Vibrational 93.667 20.966 20.463 Vibration 1 0.593 1.984 6.028 Vibration 2 0.615 1.912 2.783 Vibration 3 0.637 1.842 2.146 Vibration 4 0.655 1.787 1.839 Vibration 5 0.660 1.771 1.768 Vibration 6 0.683 1.702 1.505 Vibration 7 0.701 1.650 1.348 Vibration 8 0.800 1.384 0.828 Vibration 9 0.937 1.074 0.485 Vibration 10 0.960 1.028 0.447 Vibration 11 0.969 1.010 0.433 Q Log10(Q) Ln(Q) Total Bot 0.331511D-51 -51.479503 -118.535935 Total V=0 0.719048D+15 14.856758 34.208950 Vib (Bot) 0.651688D-64 -64.185961 -147.793636 Vib (Bot) 1 0.763038D+01 0.882546 2.032138 Vib (Bot) 2 0.143584D+01 0.157105 0.361748 Vib (Bot) 3 0.100425D+01 0.001840 0.004236 Vib (Bot) 4 0.835678D+00 -0.077961 -0.179512 Vib (Bot) 5 0.799350D+00 -0.097263 -0.223956 Vib (Bot) 6 0.673352D+00 -0.171758 -0.395487 Vib (Bot) 7 0.603857D+00 -0.219066 -0.504418 Vib (Bot) 8 0.393443D+00 -0.405118 -0.932818 Vib (Bot) 9 0.262617D+00 -0.580677 -1.337058 Vib (Bot) 10 0.247636D+00 -0.606187 -1.395797 Vib (Bot) 11 0.242183D+00 -0.615857 -1.418063 Vib (V=0) 0.141351D+03 2.150300 4.951250 Vib (V=0) 1 0.814675D+01 0.910984 2.097619 Vib (V=0) 2 0.202040D+01 0.305438 0.703298 Vib (V=0) 3 0.162183D+01 0.210006 0.483557 Vib (V=0) 4 0.147384D+01 0.168449 0.387869 Vib (V=0) 5 0.144285D+01 0.159220 0.366618 Vib (V=0) 6 0.133869D+01 0.126680 0.291692 Vib (V=0) 7 0.128399D+01 0.108562 0.249974 Vib (V=0) 8 0.113624D+01 0.055469 0.127722 Vib (V=0) 9 0.106477D+01 0.027257 0.062761 Vib (V=0) 10 0.105796D+01 0.024471 0.056346 Vib (V=0) 11 0.105557D+01 0.023485 0.054076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324895D+08 7.511743 17.296428 Rotational 0.156572D+06 5.194714 11.961272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001745 0.000000000 0.000006037 2 6 -0.000008695 0.000000000 0.000026198 3 7 0.000192210 0.000000000 -0.000000784 4 6 -0.000095380 -0.000094330 -0.000032239 5 1 -0.000002689 0.000017428 0.000014688 6 1 0.000001263 0.000026437 0.000020858 7 1 0.000010958 0.000030978 0.000018032 8 6 -0.000095380 0.000094330 -0.000032239 9 1 -0.000002689 -0.000017428 0.000014688 10 1 0.000010958 -0.000030978 0.000018032 11 1 0.000001263 -0.000026437 0.000020858 12 1 -0.000016222 0.000000000 -0.000043891 13 8 -0.000009649 0.000000000 -0.000002623 14 1 -0.000000480 0.000000000 0.000004587 15 1 0.000008140 0.000004169 -0.000016100 16 1 0.000008140 -0.000004169 -0.000016100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192210 RMS 0.000042068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037353 RMS 0.000020041 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 --- 0.00031 0.00158 0.00214 0.00285 0.02677 Eigenvalues --- 0.03942 0.04242 0.04694 0.04939 0.04961 Eigenvalues --- 0.05032 0.05071 0.05545 0.05625 0.09056 Eigenvalues --- 0.12057 0.12742 0.12788 0.13250 0.13998 Eigenvalues --- 0.14130 0.14649 0.17342 0.18011 0.18558 Eigenvalues --- 0.19936 0.23323 0.26191 0.29443 0.30937 Eigenvalues --- 0.31860 0.33803 0.34417 0.35182 0.35241 Eigenvalues --- 0.35466 0.35527 0.35754 0.36044 0.36121 Eigenvalues --- 0.42283 0.99629 Angle between quadratic step and forces= 59.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00068798 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.66D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82117 0.00001 0.00000 0.00002 0.00002 2.82120 R2 2.06187 0.00000 0.00000 0.00001 0.00001 2.06188 R3 2.07392 0.00001 0.00000 0.00003 0.00003 2.07395 R4 2.07392 0.00001 0.00000 0.00003 0.00003 2.07395 R5 2.99932 0.00001 0.00000 0.00038 0.00038 2.99970 R6 2.23929 0.00001 0.00000 -0.00002 -0.00002 2.23927 R7 2.85194 -0.00002 0.00000 -0.00023 -0.00023 2.85172 R8 2.85194 -0.00002 0.00000 -0.00023 -0.00023 2.85172 R9 1.93757 0.00002 0.00000 0.00004 0.00004 1.93761 R10 2.06270 0.00001 0.00000 0.00003 0.00003 2.06273 R11 2.05975 0.00001 0.00000 0.00002 0.00002 2.05978 R12 2.06160 0.00002 0.00000 0.00007 0.00007 2.06168 R13 2.06270 0.00001 0.00000 0.00003 0.00003 2.06273 R14 2.06160 0.00002 0.00000 0.00007 0.00007 2.06168 R15 2.05975 0.00001 0.00000 0.00002 0.00002 2.05978 A1 1.90020 -0.00002 0.00000 -0.00020 -0.00020 1.90000 A2 1.93060 0.00002 0.00000 0.00014 0.00014 1.93074 A3 1.93060 0.00002 0.00000 0.00014 0.00014 1.93074 A4 1.91047 0.00000 0.00000 -0.00001 -0.00001 1.91046 A5 1.91047 0.00000 0.00000 -0.00001 -0.00001 1.91046 A6 1.88138 -0.00001 0.00000 -0.00006 -0.00006 1.88132 A7 1.98151 0.00003 0.00000 0.00015 0.00015 1.98166 A8 2.28712 -0.00002 0.00000 -0.00010 -0.00010 2.28702 A9 2.01455 -0.00001 0.00000 -0.00004 -0.00004 2.01451 A10 1.91284 -0.00003 0.00000 -0.00053 -0.00053 1.91232 A11 1.91284 -0.00003 0.00000 -0.00053 -0.00053 1.91232 A12 1.89466 0.00000 0.00000 -0.00008 -0.00008 1.89459 A13 1.95634 0.00001 0.00000 0.00002 0.00002 1.95636 A14 1.89300 0.00002 0.00000 0.00056 0.00056 1.89356 A15 1.89300 0.00002 0.00000 0.00056 0.00056 1.89356 A16 1.90301 0.00002 0.00000 0.00016 0.00016 1.90317 A17 1.88255 0.00004 0.00000 0.00021 0.00021 1.88276 A18 1.89555 0.00004 0.00000 0.00030 0.00030 1.89585 A19 1.92510 -0.00003 0.00000 -0.00022 -0.00022 1.92489 A20 1.92404 -0.00003 0.00000 -0.00025 -0.00025 1.92379 A21 1.93263 -0.00003 0.00000 -0.00017 -0.00017 1.93246 A22 1.90301 0.00002 0.00000 0.00016 0.00016 1.90317 A23 1.89555 0.00004 0.00000 0.00030 0.00030 1.89585 A24 1.88255 0.00004 0.00000 0.00021 0.00021 1.88276 A25 1.92404 -0.00003 0.00000 -0.00025 -0.00025 1.92379 A26 1.92510 -0.00003 0.00000 -0.00022 -0.00022 1.92489 A27 1.93263 -0.00003 0.00000 -0.00017 -0.00017 1.93246 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04165 0.00000 0.00000 -0.00005 -0.00005 -1.04171 D4 2.09994 0.00000 0.00000 -0.00005 -0.00005 2.09989 D5 1.04165 0.00000 0.00000 0.00005 0.00005 1.04171 D6 -2.09994 0.00000 0.00000 0.00005 0.00005 -2.09989 D7 2.06471 0.00001 0.00000 0.00033 0.00033 2.06505 D8 -2.06471 -0.00001 0.00000 -0.00033 -0.00033 -2.06505 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.07688 0.00001 0.00000 0.00033 0.00033 -1.07654 D11 1.07688 -0.00001 0.00000 -0.00033 -0.00033 1.07654 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 -1.05768 -0.00001 0.00000 0.00075 0.00075 -1.05693 D14 1.03300 -0.00001 0.00000 0.00070 0.00070 1.03370 D15 3.12847 -0.00001 0.00000 0.00078 0.00078 3.12925 D16 3.09759 0.00003 0.00000 0.00177 0.00177 3.09936 D17 -1.09492 0.00003 0.00000 0.00172 0.00172 -1.09320 D18 1.00055 0.00004 0.00000 0.00181 0.00181 1.00236 D19 1.00807 -0.00001 0.00000 0.00069 0.00069 1.00876 D20 3.09875 -0.00001 0.00000 0.00064 0.00064 3.09938 D21 -1.08897 -0.00001 0.00000 0.00072 0.00072 -1.08825 D22 1.05768 0.00001 0.00000 -0.00075 -0.00075 1.05693 D23 -3.12847 0.00001 0.00000 -0.00078 -0.00078 -3.12925 D24 -1.03300 0.00001 0.00000 -0.00070 -0.00070 -1.03370 D25 -3.09759 -0.00003 0.00000 -0.00177 -0.00177 -3.09936 D26 -1.00055 -0.00004 0.00000 -0.00181 -0.00181 -1.00236 D27 1.09492 -0.00003 0.00000 -0.00172 -0.00172 1.09320 D28 -1.00807 0.00001 0.00000 -0.00069 -0.00069 -1.00876 D29 1.08897 0.00001 0.00000 -0.00072 -0.00072 1.08825 D30 -3.09875 0.00001 0.00000 -0.00064 -0.00064 -3.09938 Item Value Threshold Converged? 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6\\0.00000175,0.,-0.00000604,0.00000870,0.,-0.00002620,-0.00019221,0., 0.00000078,0.00009538,0.00009433,0.00003224,0.00000269,-0.00001743,-0. 00001469,-0.00000126,-0.00002644,-0.00002086,-0.00001096,-0.00003098,- 0.00001803,0.00009538,-0.00009433,0.00003224,0.00000269,0.00001743,-0. 00001469,-0.00001096,0.00003098,-0.00001803,-0.00000126,0.00002644,-0. 00002086,0.00001622,0.,0.00004389,0.00000965,0.,0.00000262,0.00000048, 0.,-0.00000459,-0.00000814,-0.00000417,0.00001610,-0.00000814,0.000004 17,0.00001610\\\@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 2 minutes 51.3 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 10:21:08 2018.